diff --git a/modules/conop/tests/test_complib.py b/modules/conop/tests/test_complib.py
index 9de009afd945b9e3e89a9674f872d2b5ce0bba53..f0138109fce400506c1f96150340b66ffc810773 100644
--- a/modules/conop/tests/test_complib.py
+++ b/modules/conop/tests/test_complib.py
@@ -6,19 +6,25 @@ import tempfile
import warnings
+def CreateComplib(compound_dict_path, chemlib_out_path, extra_args=None):
+ prefix_path = ost.GetPrefixPath()
+ chemdict_tool_path = os.path.join(prefix_path, "bin", "chemdict_tool")
+ if not os.path.exists(chemdict_tool_path):
+ raise RuntimeError("Expect chemdict_tool:", chemdict_tool_path)
+ cmd = [chemdict_tool_path, "create", compound_dict_path, chemlib_out_path]
+ if extra_args:
+ cmd += extra_args
+ subprocess.run(cmd, stdout=subprocess.PIPE)
+
+
class TestCompLib(unittest.TestCase):
@classmethod
def setUpClass(cls):
- prefix_path = ost.GetPrefixPath()
- chemdict_tool_path = os.path.join(prefix_path, "bin", "chemdict_tool")
- if not os.path.exists(chemdict_tool_path):
- raise RuntimeError("Expect chemdict_tool:", chemdict_tool_path)
cls.tmp_dir = tempfile.TemporaryDirectory()
- compounds_path = os.path.join("testfiles", "test_compounds.cif")
+ compound_dict_path = os.path.join("testfiles", "test_compounds.cif")
complib_path = os.path.join(cls.tmp_dir.name, "test_complib.dat")
- cmd = [chemdict_tool_path, "create", compounds_path, complib_path]
- subprocess.run(cmd)
+ CreateComplib(compound_dict_path, complib_path)
cls.complib = conop.CompoundLib.Load(complib_path)
@classmethod
@@ -29,11 +35,11 @@ class TestCompLib(unittest.TestCase):
complib = self.complib
comp_001 = complib.FindCompound("001")
- comp_hello = complib.FindCompound("hello")
+ comp_A1LU6 = complib.FindCompound("A1LU6")
comp_yolo = complib.FindCompound("yolo")
self.assertFalse(comp_001 is None)
- self.assertFalse(comp_hello is None)
+ self.assertFalse(comp_A1LU6 is None)
self.assertTrue(comp_yolo is None)
def test_smiles(self):
@@ -68,6 +74,50 @@ class TestCompLib(unittest.TestCase):
if lib_version < ost.__version__:
warnings.warn("Using old version of the compound library: %s" % lib_version)
+ def test_ignore_reserved(self):
+ compound_dict_path = os.path.join("testfiles", "test_compounds.cif")
+ complib_no_reserved_path = os.path.join(self.tmp_dir.name, "test_complib_no_reserved.dat")
+ CreateComplib(compound_dict_path, complib_no_reserved_path, ["-i"])
+ complib_no_reserved = conop.CompoundLib.Load(complib_no_reserved_path)
+
+ # 01-98 are reserved
+ assert self.complib.FindCompound("98") is not None
+ assert complib_no_reserved.FindCompound("98") is None
+
+ # DRG, INH and LIG are reserved
+ assert self.complib.FindCompound("DRG") is not None
+ assert complib_no_reserved.FindCompound("DRG") is None
+ assert self.complib.FindCompound("INH") is not None
+ assert complib_no_reserved.FindCompound("INH") is None
+ assert self.complib.FindCompound("LIG") is not None
+ assert complib_no_reserved.FindCompound("LIG") is None
+
+ # OX is obsolete but not reserved
+ assert complib_no_reserved.FindCompound("OX") is not None
+
+ # 00, 000, 001, 010, 986, 98B are not reserved
+ assert complib_no_reserved.FindCompound("00") is not None
+ assert complib_no_reserved.FindCompound("000") is not None
+ assert complib_no_reserved.FindCompound("001") is not None
+ assert complib_no_reserved.FindCompound("010") is not None
+ assert complib_no_reserved.FindCompound("986") is not None
+ assert complib_no_reserved.FindCompound("98B") is not None
+
+ def test_ignore_obsolete(self):
+ compound_dict_path = os.path.join("testfiles", "test_compounds.cif")
+ complib_no_obsolete_path = os.path.join(self.tmp_dir.name, "test_complib_no_obsolete.dat")
+ CreateComplib(compound_dict_path, complib_no_obsolete_path, ["-o"])
+ complib_no_obsolete = conop.CompoundLib.Load(complib_no_obsolete_path)
+
+ # 01-98, DRG, INH and LIG are reserved but not obsolete
+ assert complib_no_obsolete.FindCompound("98") is not None
+ assert complib_no_obsolete.FindCompound("DRG") is not None
+ assert complib_no_obsolete.FindCompound("INH") is not None
+ assert complib_no_obsolete.FindCompound("LIG") is not None
+
+ # OX is obsolete
+ assert complib_no_obsolete.FindCompound("OX") is None
+
if __name__ == "__main__":
from ost import testutils
diff --git a/modules/conop/tests/testfiles/test_compounds.cif b/modules/conop/tests/testfiles/test_compounds.cif
index d07ebaf9700c36bfffa0bc68b1b9c48e679f7df6..340a904a1cabf1ff4e8af63557a9e8ec37ee29e1 100644
--- a/modules/conop/tests/testfiles/test_compounds.cif
+++ b/modules/conop/tests/testfiles/test_compounds.cif
@@ -1,137 +1,1337 @@
+data_00
+#
+_chem_comp.id 00
+_chem_comp.name "methyl hydrogen carbonate"
+_chem_comp.type NON-POLYMER
+_chem_comp.pdbx_type ATOMP
+_chem_comp.formula "C2 H4 O3"
+_chem_comp.mon_nstd_parent_comp_id ?
+_chem_comp.pdbx_synonyms ?
+_chem_comp.pdbx_formal_charge 0
+_chem_comp.pdbx_initial_date 2010-04-27
+_chem_comp.pdbx_modified_date 2011-06-04
+_chem_comp.pdbx_ambiguous_flag N
+_chem_comp.pdbx_release_status REL
+_chem_comp.pdbx_replaced_by ?
+_chem_comp.pdbx_replaces ?
+_chem_comp.formula_weight 76.051
+_chem_comp.one_letter_code ?
+_chem_comp.three_letter_code 000
+_chem_comp.pdbx_model_coordinates_details ?
+_chem_comp.pdbx_model_coordinates_missing_flag N
+_chem_comp.pdbx_ideal_coordinates_details Corina
+_chem_comp.pdbx_ideal_coordinates_missing_flag N
+_chem_comp.pdbx_model_coordinates_db_code 3LIN
+_chem_comp.pdbx_subcomponent_list ?
+_chem_comp.pdbx_processing_site RCSB
+#
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+00 C C C 0 1 N N N 32.880 -0.090 51.314 -0.456 0.028 -0.001 C 000 1
+00 O O O 0 1 N N N 32.160 0.180 50.105 -0.376 1.240 0.001 O 000 2
+00 OA OA O 0 1 N N N 34.147 -0.940 51.249 0.662 -0.720 0.001 OA 000 3
+00 CB CB C 0 1 N N N 33.872 -2.227 50.459 1.929 -0.010 -0.001 CB 000 4
+00 OXT OXT O 0 1 N Y N 32.419 0.429 52.564 -1.663 -0.566 -0.000 OXT 000 5
+00 HB HB H 0 1 N N N 34.788 -2.834 50.416 1.996 0.613 -0.892 HB 000 6
+00 HBA HBA H 0 1 N N N 33.076 -2.800 50.957 1.995 0.618 0.888 HBA 000 7
+00 HBB HBB H 0 1 N N N 33.555 -1.969 49.438 2.748 -0.730 0.002 HBB 000 8
+00 HXT HXT H 0 1 N Y N 31.625 0.931 52.425 -2.438 0.013 0.002 HXT 000 9
+#
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+00 C OXT SING N N 1
+00 O C DOUB N N 2
+00 OA C SING N N 3
+00 CB OA SING N N 4
+00 CB HB SING N N 5
+00 CB HBA SING N N 6
+00 CB HBB SING N N 7
+00 OXT HXT SING N N 8
+#
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+00 SMILES ACDLabs 12.01 "O=C(O)OC"
+00 SMILES_CANONICAL CACTVS 3.370 "COC(O)=O"
+00 SMILES CACTVS 3.370 "COC(O)=O"
+00 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COC(=O)O"
+00 SMILES "OpenEye OEToolkits" 1.7.0 "COC(=O)O"
+00 InChI InChI 1.03 "InChI=1S/C2H4O3/c1-5-2(3)4/h1H3,(H,3,4)"
+00 InChIKey InChI 1.03 CXHHBNMLPJOKQD-UHFFFAOYSA-N
+#
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+00 "SYSTEMATIC NAME" ACDLabs 12.01 "methyl hydrogen carbonate"
+00 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "methyl hydrogen carbonate"
+#
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+00 "Create component" 2010-04-27 RCSB
+00 "Modify descriptor" 2011-06-04 RCSB
+#
+
data_000
-#
-_chem_comp.id 000
-_chem_comp.name "methyl hydrogen carbonate"
-_chem_comp.type NON-POLYMER
-_chem_comp.pdbx_type ATOMP
-_chem_comp.formula "C2 H4 O3"
-_chem_comp.mon_nstd_parent_comp_id ?
-_chem_comp.pdbx_synonyms ?
-_chem_comp.pdbx_formal_charge 0
-_chem_comp.pdbx_initial_date 2010-04-27
-_chem_comp.pdbx_modified_date 2011-06-04
-_chem_comp.pdbx_ambiguous_flag N
-_chem_comp.pdbx_release_status REL
-_chem_comp.pdbx_replaced_by ?
-_chem_comp.pdbx_replaces ?
-_chem_comp.formula_weight 76.051
-_chem_comp.one_letter_code ?
-_chem_comp.three_letter_code 000
-_chem_comp.pdbx_model_coordinates_details ?
-_chem_comp.pdbx_model_coordinates_missing_flag N
-_chem_comp.pdbx_ideal_coordinates_details Corina
-_chem_comp.pdbx_ideal_coordinates_missing_flag N
-_chem_comp.pdbx_model_coordinates_db_code 3LIN
-_chem_comp.pdbx_subcomponent_list ?
-_chem_comp.pdbx_processing_site RCSB
-#
-loop_
-_chem_comp_atom.comp_id
-_chem_comp_atom.atom_id
-_chem_comp_atom.alt_atom_id
-_chem_comp_atom.type_symbol
-_chem_comp_atom.charge
-_chem_comp_atom.pdbx_align
-_chem_comp_atom.pdbx_aromatic_flag
-_chem_comp_atom.pdbx_leaving_atom_flag
-_chem_comp_atom.pdbx_stereo_config
-_chem_comp_atom.model_Cartn_x
-_chem_comp_atom.model_Cartn_y
-_chem_comp_atom.model_Cartn_z
-_chem_comp_atom.pdbx_model_Cartn_x_ideal
-_chem_comp_atom.pdbx_model_Cartn_y_ideal
-_chem_comp_atom.pdbx_model_Cartn_z_ideal
-_chem_comp_atom.pdbx_component_atom_id
-_chem_comp_atom.pdbx_component_comp_id
-_chem_comp_atom.pdbx_ordinal
-000 C C C 0 1 N N N 32.880 -0.090 51.314 -0.456 0.028 -0.001 C 000 1
-000 O O O 0 1 N N N 32.160 0.180 50.105 -0.376 1.240 0.001 O 000 2
-000 OA OA O 0 1 N N N 34.147 -0.940 51.249 0.662 -0.720 0.001 OA 000 3
-000 CB CB C 0 1 N N N 33.872 -2.227 50.459 1.929 -0.010 -0.001 CB 000 4
-000 OXT OXT O 0 1 N Y N 32.419 0.429 52.564 -1.663 -0.566 -0.000 OXT 000 5
-000 HB HB H 0 1 N N N 34.788 -2.834 50.416 1.996 0.613 -0.892 HB 000 6
-000 HBA HBA H 0 1 N N N 33.076 -2.800 50.957 1.995 0.618 0.888 HBA 000 7
-000 HBB HBB H 0 1 N N N 33.555 -1.969 49.438 2.748 -0.730 0.002 HBB 000 8
-000 HXT HXT H 0 1 N Y N 31.625 0.931 52.425 -2.438 0.013 0.002 HXT 000 9
-#
-loop_
-_chem_comp_bond.comp_id
-_chem_comp_bond.atom_id_1
-_chem_comp_bond.atom_id_2
-_chem_comp_bond.value_order
-_chem_comp_bond.pdbx_aromatic_flag
-_chem_comp_bond.pdbx_stereo_config
-_chem_comp_bond.pdbx_ordinal
-000 C OXT SING N N 1
-000 O C DOUB N N 2
-000 OA C SING N N 3
-000 CB OA SING N N 4
-000 CB HB SING N N 5
-000 CB HBA SING N N 6
-000 CB HBB SING N N 7
-000 OXT HXT SING N N 8
-#
-loop_
-_pdbx_chem_comp_descriptor.comp_id
-_pdbx_chem_comp_descriptor.type
-_pdbx_chem_comp_descriptor.program
-_pdbx_chem_comp_descriptor.program_version
-_pdbx_chem_comp_descriptor.descriptor
-000 SMILES ACDLabs 12.01 "O=C(O)OC"
-000 SMILES_CANONICAL CACTVS 3.370 "COC(O)=O"
-000 SMILES CACTVS 3.370 "COC(O)=O"
-000 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COC(=O)O"
-000 SMILES "OpenEye OEToolkits" 1.7.0 "COC(=O)O"
-000 InChI InChI 1.03 "InChI=1S/C2H4O3/c1-5-2(3)4/h1H3,(H,3,4)"
-000 InChIKey InChI 1.03 CXHHBNMLPJOKQD-UHFFFAOYSA-N
-#
-loop_
-_pdbx_chem_comp_identifier.comp_id
-_pdbx_chem_comp_identifier.type
-_pdbx_chem_comp_identifier.program
-_pdbx_chem_comp_identifier.program_version
-_pdbx_chem_comp_identifier.identifier
-000 "SYSTEMATIC NAME" ACDLabs 12.01 "methyl hydrogen carbonate"
-000 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "methyl hydrogen carbonate"
-#
-loop_
-_pdbx_chem_comp_audit.comp_id
-_pdbx_chem_comp_audit.action_type
-_pdbx_chem_comp_audit.date
-_pdbx_chem_comp_audit.processing_site
-000 "Create component" 2010-04-27 RCSB
-000 "Modify descriptor" 2011-06-04 RCSB
-#
+#
+_chem_comp.id 000
+_chem_comp.name "methyl hydrogen carbonate"
+_chem_comp.type NON-POLYMER
+_chem_comp.pdbx_type ATOMP
+_chem_comp.formula "C2 H4 O3"
+_chem_comp.mon_nstd_parent_comp_id ?
+_chem_comp.pdbx_synonyms ?
+_chem_comp.pdbx_formal_charge 0
+_chem_comp.pdbx_initial_date 2010-04-27
+_chem_comp.pdbx_modified_date 2011-06-04
+_chem_comp.pdbx_ambiguous_flag N
+_chem_comp.pdbx_release_status REL
+_chem_comp.pdbx_replaced_by ?
+_chem_comp.pdbx_replaces ?
+_chem_comp.formula_weight 76.051
+_chem_comp.one_letter_code ?
+_chem_comp.three_letter_code 000
+_chem_comp.pdbx_model_coordinates_details ?
+_chem_comp.pdbx_model_coordinates_missing_flag N
+_chem_comp.pdbx_ideal_coordinates_details Corina
+_chem_comp.pdbx_ideal_coordinates_missing_flag N
+_chem_comp.pdbx_model_coordinates_db_code 3LIN
+_chem_comp.pdbx_subcomponent_list ?
+_chem_comp.pdbx_processing_site RCSB
+#
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+000 C C C 0 1 N N N 32.880 -0.090 51.314 -0.456 0.028 -0.001 C 000 1
+000 O O O 0 1 N N N 32.160 0.180 50.105 -0.376 1.240 0.001 O 000 2
+000 OA OA O 0 1 N N N 34.147 -0.940 51.249 0.662 -0.720 0.001 OA 000 3
+000 CB CB C 0 1 N N N 33.872 -2.227 50.459 1.929 -0.010 -0.001 CB 000 4
+000 OXT OXT O 0 1 N Y N 32.419 0.429 52.564 -1.663 -0.566 -0.000 OXT 000 5
+000 HB HB H 0 1 N N N 34.788 -2.834 50.416 1.996 0.613 -0.892 HB 000 6
+000 HBA HBA H 0 1 N N N 33.076 -2.800 50.957 1.995 0.618 0.888 HBA 000 7
+000 HBB HBB H 0 1 N N N 33.555 -1.969 49.438 2.748 -0.730 0.002 HBB 000 8
+000 HXT HXT H 0 1 N Y N 31.625 0.931 52.425 -2.438 0.013 0.002 HXT 000 9
+#
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+000 C OXT SING N N 1
+000 O C DOUB N N 2
+000 OA C SING N N 3
+000 CB OA SING N N 4
+000 CB HB SING N N 5
+000 CB HBA SING N N 6
+000 CB HBB SING N N 7
+000 OXT HXT SING N N 8
+#
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+000 SMILES ACDLabs 12.01 "O=C(O)OC"
+000 SMILES_CANONICAL CACTVS 3.370 "COC(O)=O"
+000 SMILES CACTVS 3.370 "COC(O)=O"
+000 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COC(=O)O"
+000 SMILES "OpenEye OEToolkits" 1.7.0 "COC(=O)O"
+000 InChI InChI 1.03 "InChI=1S/C2H4O3/c1-5-2(3)4/h1H3,(H,3,4)"
+000 InChIKey InChI 1.03 CXHHBNMLPJOKQD-UHFFFAOYSA-N
+#
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+000 "SYSTEMATIC NAME" ACDLabs 12.01 "methyl hydrogen carbonate"
+000 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "methyl hydrogen carbonate"
+#
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+000 "Create component" 2010-04-27 RCSB
+000 "Modify descriptor" 2011-06-04 RCSB
+#
data_001
#
-_chem_comp.id 001
-_chem_comp.name
-;1-[2,2-DIFLUORO-2-(3,4,5-TRIMETHOXY-PHENYL)-ACETYL]-PIPERIDINE-2-CARBOXYLIC ACID
-4-PHENYL-1-(3-PYRIDIN-3-YL-PROPYL)-BUTYL ESTER
-;
+_chem_comp.id 001
+_chem_comp.name
+;1-[2,2-DIFLUORO-2-(3,4,5-TRIMETHOXY-PHENYL)-ACETYL]-PIPERIDINE-2-CARBOXYLIC ACID
+4-PHENYL-1-(3-PYRIDIN-3-YL-PROPYL)-BUTYL ESTER
+;
+
+_chem_comp.type NON-POLYMER
+_chem_comp.pdbx_type HETAIN
+_chem_comp.formula "C35 H42 F2 N2 O6"
+_chem_comp.mon_nstd_parent_comp_id ?
+_chem_comp.pdbx_synonyms FKB-001
+_chem_comp.pdbx_formal_charge 0
+_chem_comp.pdbx_initial_date 2001-11-06
+_chem_comp.pdbx_modified_date 2020-06-17
+_chem_comp.pdbx_ambiguous_flag N
+_chem_comp.pdbx_release_status REL
+_chem_comp.pdbx_replaced_by ?
+_chem_comp.pdbx_replaces ?
+_chem_comp.formula_weight 624.715
+_chem_comp.one_letter_code ?
+_chem_comp.three_letter_code 001
+_chem_comp.pdbx_model_coordinates_details ?
+_chem_comp.pdbx_model_coordinates_missing_flag N
+_chem_comp.pdbx_ideal_coordinates_details ?
+_chem_comp.pdbx_ideal_coordinates_missing_flag N
+_chem_comp.pdbx_model_coordinates_db_code 1J4R
+_chem_comp.pdbx_subcomponent_list ?
+_chem_comp.pdbx_processing_site RCSB
+# #
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+001 C01 C01 C 0 1 Y N N 26.108 12.501 25.848 0.484 -0.006 -3.053 C01 001 1
+001 C02 C02 C 0 1 Y N N 25.498 13.476 26.660 0.579 1.363 -3.213 C02 001 2
+001 C03 C03 C 0 1 Y N N 26.077 13.812 27.910 1.689 1.916 -3.833 C03 001 3
+001 C04 C04 C 0 1 Y N N 27.271 13.166 28.347 2.705 1.090 -4.300 C04 001 4
+001 C05 C05 C 0 1 Y N N 27.879 12.190 27.538 2.609 -0.286 -4.132 C05 001 5
+001 C06 C06 C 0 1 Y N N 27.300 11.861 26.289 1.495 -0.831 -3.510 C06 001 6
+001 O03 O03 O 0 1 N N N 25.493 14.769 28.709 1.781 3.264 -3.990 O03 001 7
+001 C07 C07 C 0 1 N N N 24.318 15.454 28.253 0.597 3.827 -3.422 C07 001 8
+001 O04 O04 O 0 1 N N N 27.862 13.516 29.556 3.796 1.629 -4.910 O04 001 9
+001 C08 C08 C 0 1 N N N 27.081 13.366 30.766 3.501 1.688 -6.307 C08 001 10
+001 O05 O05 O 0 1 N N N 29.004 11.523 28.001 3.603 -1.098 -4.582 O05 001 11
+001 C09 C09 C 0 1 N N N 29.839 10.812 27.079 3.214 -2.438 -4.272 C09 001 12
+001 C10 C10 C 0 1 N N N 25.502 12.055 24.548 -0.724 -0.603 -2.378 C10 001 13
+001 F10 F10 F 0 1 N N N 24.509 12.877 24.144 -1.837 0.211 -2.610 F10 001 14
+001 F11 F11 F 0 1 N N N 24.945 10.855 24.781 -0.964 -1.880 -2.894 F11 001 15
+001 C11 C11 C 0 1 N N N 26.460 11.880 23.441 -0.473 -0.700 -0.895 C11 001 16
+001 O11 O11 O 0 1 N N N 26.822 10.747 23.163 -0.825 0.199 -0.160 O11 001 17
+001 N12 N12 N 0 1 N N N 26.958 12.941 22.761 0.142 -1.785 -0.385 N12 001 18
+001 C12 C12 C 0 1 N N N 26.680 14.371 23.122 0.658 -2.838 -1.270 C12 001 19
+001 C13 C13 C 0 1 N N N 26.326 15.255 21.885 2.135 -3.077 -0.941 C13 001 20
+001 C14 C14 C 0 1 N N N 27.344 15.061 20.741 2.279 -3.385 0.551 C14 001 21
+001 C15 C15 C 0 1 N N N 27.564 13.571 20.408 1.790 -2.187 1.369 C15 001 22
+001 C16 C16 C 0 1 N N S 27.938 12.754 21.659 0.314 -1.935 1.067 C16 001 23
+001 C17 C17 C 0 1 N N N 29.320 13.158 22.147 -0.138 -0.679 1.766 C17 001 24
+001 O17 O17 O 0 1 N N N 30.235 13.267 21.354 0.483 0.348 1.624 O17 001 25
+001 O18 O18 O 0 1 N N N 29.567 13.406 23.456 -1.230 -0.700 2.546 O18 001 26
+001 C18 C18 C 0 1 N N S 30.921 13.770 23.757 -1.665 0.510 3.220 C18 001 27
+001 C19 C19 C 0 1 N N N 31.603 12.604 24.468 -0.998 0.597 4.595 C19 001 28
+001 C20 C20 C 0 1 N N N 33.010 13.010 24.940 0.522 0.627 4.423 C20 001 29
+001 C21 C21 C 0 1 N N N 33.954 11.846 24.721 1.189 0.713 5.797 C21 001 30
+001 C22 C22 C 0 1 Y N N 34.617 11.998 23.378 2.687 0.743 5.628 C22 001 31
+001 C23 C23 C 0 1 Y N N 35.552 13.034 23.155 3.413 -0.433 5.615 C23 001 32
+001 N23 N23 N 0 1 Y N N 36.204 13.109 21.980 4.722 -0.415 5.462 N23 001 33
+001 C24 C24 C 0 1 Y N N 35.987 12.205 20.983 5.389 0.714 5.327 C24 001 34
+001 C25 C25 C 0 1 Y N N 35.064 11.161 21.140 4.731 1.929 5.335 C25 001 35
+001 C26 C26 C 0 1 Y N N 34.371 11.062 22.354 3.354 1.950 5.489 C26 001 36
+001 C27 C27 C 0 1 N N N 30.983 15.038 24.632 -3.185 0.480 3.392 C27 001 37
+001 C28 C28 C 0 1 N N N 29.607 15.614 24.881 -3.852 0.394 2.018 C28 001 38
+001 C29 C29 C 0 1 N N N 29.219 15.326 26.330 -5.372 0.364 2.189 C29 001 39
+001 C30 C30 C 0 1 Y N N 28.253 16.389 26.784 -6.028 0.278 0.836 C30 001 40
+001 C31 C31 C 0 1 Y N N 27.048 16.577 26.093 -6.299 -0.956 0.276 C31 001 41
+001 C32 C32 C 0 1 Y N N 26.148 17.559 26.509 -6.902 -1.034 -0.966 C32 001 42
+001 C33 C33 C 0 1 Y N N 26.454 18.360 27.617 -7.234 0.122 -1.647 C33 001 43
+001 C34 C34 C 0 1 Y N N 27.662 18.169 28.307 -6.964 1.357 -1.087 C34 001 44
+001 C35 C35 C 0 1 Y N N 28.561 17.186 27.889 -6.365 1.435 0.157 C35 001 45
+001 H021 1H02 H 0 0 N N N 24.573 13.972 26.319 -0.213 2.004 -2.854 H021 001 46
+001 H061 1H06 H 0 0 N N N 27.782 11.099 25.653 1.418 -1.901 -3.383 H061 001 47
+001 H071 1H07 H 0 0 N N N 23.845 16.229 28.900 0.626 4.912 -3.524 H071 001 48
+001 H072 2H07 H 0 0 N N N 24.535 15.907 27.257 -0.277 3.436 -3.942 H072 001 49
+001 H073 3H07 H 0 0 N N N 23.545 14.695 27.986 0.540 3.564 -2.366 H073 001 50
+001 H081 1H08 H 0 0 N N N 27.554 13.646 31.735 4.351 2.115 -6.840 H081 001 51
+001 H082 2H08 H 0 0 N N N 26.122 13.924 30.653 3.306 0.682 -6.680 H082 001 52
+001 H083 3H08 H 0 0 N N N 26.708 12.317 30.832 2.621 2.312 -6.466 H083 001 53
+001 H091 1H09 H 0 0 N N N 30.743 10.276 27.451 3.984 -3.128 -4.616 H091 001 54
+001 H092 2H09 H 0 0 N N N 29.206 10.088 26.513 3.089 -2.540 -3.195 H092 001 55
+001 H093 3H09 H 0 0 N N N 30.150 11.513 26.270 2.272 -2.667 -4.770 H093 001 56
+001 H121 1H12 H 0 0 N N N 25.883 14.437 23.899 0.095 -3.757 -1.111 H121 001 57
+001 H122 2H12 H 0 0 N N N 27.530 14.809 23.694 0.561 -2.522 -2.308 H122 001 58
+001 H131 1H13 H 0 0 N N N 25.282 15.071 21.537 2.505 -3.921 -1.524 H131 001 59
+001 H132 2H13 H 0 0 N N N 26.228 16.329 22.166 2.712 -2.185 -1.186 H132 001 60
+001 H141 1H14 H 0 0 N N N 27.048 15.638 19.834 1.682 -4.262 0.800 H141 001 61
+001 H142 2H14 H 0 0 N N N 28.309 15.571 20.967 3.325 -3.580 0.783 H142 001 62
+001 H151 1H15 H 0 0 N N N 26.678 13.136 19.889 1.914 -2.398 2.432 H151 001 63
+001 H152 2H15 H 0 0 N N N 28.320 13.443 19.598 2.369 -1.304 1.103 H152 001 64
+001 H161 1H16 H 0 0 N N N 27.929 11.677 21.367 -0.280 -2.780 1.414 H161 001 65
+001 H181 1H18 H 0 0 N N N 31.451 13.996 22.802 -1.383 1.379 2.625 H181 001 66
+001 H191 1H19 H 0 0 N N N 30.982 12.209 25.305 -1.324 1.505 5.100 H191 001 67
+001 H192 2H19 H 0 0 N N N 31.626 11.687 23.832 -1.279 -0.272 5.190 H192 001 68
+001 H201 1H20 H 0 0 N N N 33.368 13.946 24.452 0.849 -0.282 3.917 H201 001 69
+001 H202 2H20 H 0 0 N N N 33.017 13.371 25.994 0.804 1.495 3.827 H202 001 70
+001 H211 1H21 H 0 0 N N N 34.692 11.736 25.549 0.863 1.622 6.303 H211 001 71
+001 H212 2H21 H 0 0 N N N 33.445 10.860 24.834 0.908 -0.155 6.393 H212 001 72
+001 H231 1H23 H 0 0 N N N 35.777 13.801 23.914 2.901 -1.378 5.723 H231 001 73
+001 H241 1H24 H 0 0 N N N 36.559 12.318 20.047 6.463 0.689 5.207 H241 001 74
+001 H251 1H25 H 0 0 N N N 34.887 10.435 20.328 5.283 2.851 5.224 H251 001 75
+001 H261 1H26 H 0 0 N N N 33.636 10.252 22.502 2.813 2.885 5.499 H261 001 76
+001 H271 1H27 H 0 0 N N N 31.522 14.845 25.588 -3.466 -0.388 3.988 H271 001 77
+001 H272 2H27 H 0 0 N N N 31.669 15.800 24.195 -3.511 1.389 3.898 H272 001 78
+001 H281 1H28 H 0 0 N N N 29.543 16.698 24.627 -3.570 1.262 1.422 H281 001 79
+001 H282 2H28 H 0 0 N N N 28.848 15.243 24.152 -3.525 -0.515 1.512 H282 001 80
+001 H291 1H29 H 0 0 N N N 28.818 14.294 26.469 -5.653 -0.505 2.785 H291 001 81
+001 H292 2H29 H 0 0 N N N 30.104 15.237 27.001 -5.698 1.272 2.695 H292 001 82
+001 H311 1H31 H 0 0 N N N 26.807 15.949 25.218 -6.040 -1.859 0.808 H311 001 83
+001 H321 1H32 H 0 0 N N N 25.199 17.701 25.964 -7.113 -1.998 -1.404 H321 001 84
+001 H331 1H33 H 0 0 N N N 25.745 19.139 27.945 -7.704 0.061 -2.618 H331 001 85
+001 H341 1H34 H 0 0 N N N 27.906 18.794 29.182 -7.223 2.260 -1.619 H341 001 86
+001 H351 1H35 H 0 0 N N N 29.511 17.039 28.429 -6.154 2.399 0.595 H351 001 87
+# #
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+001 C01 C02 DOUB Y N 1
+001 C01 C06 SING Y N 2
+001 C01 C10 SING N N 3
+001 C02 C03 SING Y N 4
+001 C02 H021 SING N N 5
+001 C03 C04 DOUB Y N 6
+001 C03 O03 SING N N 7
+001 C04 C05 SING Y N 8
+001 C04 O04 SING N N 9
+001 C05 C06 DOUB Y N 10
+001 C05 O05 SING N N 11
+001 C06 H061 SING N N 12
+001 O03 C07 SING N N 13
+001 C07 H071 SING N N 14
+001 C07 H072 SING N N 15
+001 C07 H073 SING N N 16
+001 O04 C08 SING N N 17
+001 C08 H081 SING N N 18
+001 C08 H082 SING N N 19
+001 C08 H083 SING N N 20
+001 O05 C09 SING N N 21
+001 C09 H091 SING N N 22
+001 C09 H092 SING N N 23
+001 C09 H093 SING N N 24
+001 C10 F10 SING N N 25
+001 C10 F11 SING N N 26
+001 C10 C11 SING N N 27
+001 C11 O11 DOUB N N 28
+001 C11 N12 SING N N 29
+001 N12 C12 SING N N 30
+001 N12 C16 SING N N 31
+001 C12 C13 SING N N 32
+001 C12 H121 SING N N 33
+001 C12 H122 SING N N 34
+001 C13 C14 SING N N 35
+001 C13 H131 SING N N 36
+001 C13 H132 SING N N 37
+001 C14 C15 SING N N 38
+001 C14 H141 SING N N 39
+001 C14 H142 SING N N 40
+001 C15 C16 SING N N 41
+001 C15 H151 SING N N 42
+001 C15 H152 SING N N 43
+001 C16 C17 SING N N 44
+001 C16 H161 SING N N 45
+001 C17 O17 DOUB N N 46
+001 C17 O18 SING N N 47
+001 O18 C18 SING N N 48
+001 C18 C19 SING N N 49
+001 C18 C27 SING N N 50
+001 C18 H181 SING N N 51
+001 C19 C20 SING N N 52
+001 C19 H191 SING N N 53
+001 C19 H192 SING N N 54
+001 C20 C21 SING N N 55
+001 C20 H201 SING N N 56
+001 C20 H202 SING N N 57
+001 C21 C22 SING N N 58
+001 C21 H211 SING N N 59
+001 C21 H212 SING N N 60
+001 C22 C23 DOUB Y N 61
+001 C22 C26 SING Y N 62
+001 C23 N23 SING Y N 63
+001 C23 H231 SING N N 64
+001 N23 C24 DOUB Y N 65
+001 C24 C25 SING Y N 66
+001 C24 H241 SING N N 67
+001 C25 C26 DOUB Y N 68
+001 C25 H251 SING N N 69
+001 C26 H261 SING N N 70
+001 C27 C28 SING N N 71
+001 C27 H271 SING N N 72
+001 C27 H272 SING N N 73
+001 C28 C29 SING N N 74
+001 C28 H281 SING N N 75
+001 C28 H282 SING N N 76
+001 C29 C30 SING N N 77
+001 C29 H291 SING N N 78
+001 C29 H292 SING N N 79
+001 C30 C31 DOUB Y N 80
+001 C30 C35 SING Y N 81
+001 C31 C32 SING Y N 82
+001 C31 H311 SING N N 83
+001 C32 C33 DOUB Y N 84
+001 C32 H321 SING N N 85
+001 C33 C34 SING Y N 86
+001 C33 H331 SING N N 87
+001 C34 C35 DOUB Y N 88
+001 C34 H341 SING N N 89
+001 C35 H351 SING N N 90
+# #
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+001 SMILES ACDLabs 10.04 "O=C(N3C(C(=O)OC(CCCc1ccccc1)CCCc2cccnc2)CCCC3)C(F)(F)c4cc(OC)c(OC)c(OC)c4"
+001 SMILES_CANONICAL CACTVS 3.341 "COc1cc(cc(OC)c1OC)C(F)(F)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCc3ccccc3)CCCc4cccnc4"
+001 SMILES CACTVS 3.341 "COc1cc(cc(OC)c1OC)C(F)(F)C(=O)N2CCCC[CH]2C(=O)O[CH](CCCc3ccccc3)CCCc4cccnc4"
+001 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1cc(cc(c1OC)OC)C(C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCc3ccccc3)CCCc4cccnc4)(F)F"
+001 SMILES "OpenEye OEToolkits" 1.5.0 "COc1cc(cc(c1OC)OC)C(C(=O)N2CCCCC2C(=O)OC(CCCc3ccccc3)CCCc4cccnc4)(F)F"
+001 InChI InChI 1.03 "InChI=1S/C35H42F2N2O6/c1-42-30-22-27(23-31(43-2)32(30)44-3)35(36,37)34(41)39-21-8-7-19-29(39)33(40)45-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-38-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3/t28-,29-/m0/s1"
+001 InChIKey InChI 1.03 NBYCDVVSYOMFMS-VMPREFPWSA-N
+# #
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+001 "SYSTEMATIC NAME" ACDLabs 10.04 "(1S)-4-phenyl-1-(3-pyridin-3-ylpropyl)butyl (2S)-1-[difluoro(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate"
+001 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(4S)-1-phenyl-7-pyridin-3-yl-heptan-4-yl] (2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate"
+# #
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+001 "Create component" 2001-11-06 RCSB
+001 "Modify descriptor" 2011-06-04 RCSB
+001 "Modify synonyms" 2020-06-05 PDBE
+#
+_pdbx_chem_comp_synonyms.ordinal 1
+_pdbx_chem_comp_synonyms.comp_id 001
+_pdbx_chem_comp_synonyms.name FKB-001
+_pdbx_chem_comp_synonyms.provenance ?
+_pdbx_chem_comp_synonyms.type ?
+##
+
+data_010
+#
+_chem_comp.id 010
+_chem_comp.name phenylmethanol
+_chem_comp.type NON-POLYMER
+_chem_comp.pdbx_type HETAIN
+_chem_comp.formula "C7 H8 O"
+_chem_comp.mon_nstd_parent_comp_id ?
+_chem_comp.pdbx_synonyms ?
+_chem_comp.pdbx_formal_charge 0
+_chem_comp.pdbx_initial_date 2010-11-15
+_chem_comp.pdbx_modified_date 2023-11-03
+_chem_comp.pdbx_ambiguous_flag N
+_chem_comp.pdbx_release_status REL
+_chem_comp.pdbx_replaced_by ?
+_chem_comp.pdbx_replaces ?
+_chem_comp.formula_weight 108.138
+_chem_comp.one_letter_code ?
+_chem_comp.three_letter_code 010
+_chem_comp.pdbx_model_coordinates_details ?
+_chem_comp.pdbx_model_coordinates_missing_flag N
+_chem_comp.pdbx_ideal_coordinates_details Corina
+_chem_comp.pdbx_ideal_coordinates_missing_flag N
+_chem_comp.pdbx_model_coordinates_db_code 2CNK
+_chem_comp.pdbx_subcomponent_list ?
+_chem_comp.pdbx_processing_site RCSB
+#
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.pdbx_backbone_atom_flag
+_chem_comp_atom.pdbx_n_terminal_atom_flag
+_chem_comp_atom.pdbx_c_terminal_atom_flag
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+010 C C C 0 1 N N N N N N 36.659 38.527 33.888 1.922 0.004 -0.565 C 010 1
+010 O O O 0 1 N N N Y Y N 35.631 37.539 33.518 2.635 -0.003 0.673 O 010 2
+010 C1 C1 C 0 1 Y N N N N N 36.486 40.574 35.477 -0.240 1.198 -0.159 C1 010 3
+010 C2 C2 C 0 1 Y N N N N N 36.258 41.147 36.800 -1.600 1.196 0.092 C2 010 4
+010 C3 C3 C 0 1 Y N N N N N 35.949 40.277 37.941 -2.278 -0.002 0.217 C3 010 5
+010 C4 C4 C 0 1 Y N N N N N 35.867 38.822 37.749 -1.597 -1.198 0.090 C4 010 6
+010 C5 C5 C 0 1 Y N N N N N 36.098 38.246 36.418 -0.237 -1.196 -0.161 C5 010 7
+010 C6 C6 C 0 1 Y N N N N N 36.408 39.120 35.278 0.440 0.002 -0.291 C6 010 8
+010 H H H 0 1 N N N N N N 37.640 38.030 33.889 2.185 0.897 -1.131 H 010 9
+010 HA HA H 0 1 N N N N N N 36.646 39.342 33.150 2.186 -0.883 -1.141 HA 010 10
+010 HO HO H 0 1 N Y N Y Y N 35.819 37.194 32.653 3.597 -0.002 0.573 HO 010 11
+010 H1 H1 H 0 1 N N N N N N 36.713 41.220 34.642 0.290 2.134 -0.256 H1 010 12
+010 H2 H2 H 0 1 N N N N N N 36.317 42.216 36.940 -2.132 2.131 0.192 H2 010 13
+010 H3 H3 H 0 1 N N N N N N 35.782 40.705 38.919 -3.340 -0.003 0.413 H3 010 14
+010 H4 H4 H 0 1 N N N N N N 35.637 38.178 38.585 -2.126 -2.134 0.188 H4 010 15
+010 H5 H5 H 0 1 N N N N N N 36.040 37.177 36.277 0.295 -2.131 -0.260 H5 010 16
+#
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+010 O C SING N N 1
+010 C C6 SING N N 2
+010 C H SING N N 3
+010 C HA SING N N 4
+010 O HO SING N N 5
+010 C6 C1 DOUB Y N 6
+010 C1 C2 SING Y N 7
+010 C1 H1 SING N N 8
+010 C2 C3 DOUB Y N 9
+010 C2 H2 SING N N 10
+010 C4 C3 SING Y N 11
+010 C3 H3 SING N N 12
+010 C5 C4 DOUB Y N 13
+010 C4 H4 SING N N 14
+010 C6 C5 SING Y N 15
+010 C5 H5 SING N N 16
+#
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+010 SMILES ACDLabs 12.01 OCc1ccccc1
+010 SMILES_CANONICAL CACTVS 3.370 OCc1ccccc1
+010 SMILES CACTVS 3.370 OCc1ccccc1
+010 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CO"
+010 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CO"
+010 InChI InChI 1.03 InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
+010 InChIKey InChI 1.03 WVDDGKGOMKODPV-UHFFFAOYSA-N
+#
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+010 "SYSTEMATIC NAME" ACDLabs 12.01 phenylmethanol
+010 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 phenylmethanol
+#
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+010 "Create component" 2010-11-15 RCSB
+010 "Modify aromatic_flag" 2011-06-04 RCSB
+010 "Modify descriptor" 2011-06-04 RCSB
+010 "Initial release" 2013-12-25 RCSB
+010 "Modify backbone" 2023-11-03 PDBE
+#
+
+data_98
+#
+_chem_comp.id 98
+_chem_comp.name "(4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one"
+_chem_comp.type NON-POLYMER
+_chem_comp.pdbx_type HETAIN
+_chem_comp.formula "C10 H12 N2 O"
+_chem_comp.mon_nstd_parent_comp_id ?
+_chem_comp.pdbx_synonyms ?
+_chem_comp.pdbx_formal_charge 0
+_chem_comp.pdbx_initial_date 2015-03-12
+_chem_comp.pdbx_modified_date 2021-10-26
+_chem_comp.pdbx_ambiguous_flag N
+_chem_comp.pdbx_release_status REL
+_chem_comp.pdbx_replaced_by ?
+_chem_comp.pdbx_replaces ?
+_chem_comp.formula_weight 176.215
+_chem_comp.one_letter_code ?
+_chem_comp.three_letter_code 98
+_chem_comp.pdbx_model_coordinates_details ?
+_chem_comp.pdbx_model_coordinates_missing_flag N
+_chem_comp.pdbx_ideal_coordinates_details Corina
+_chem_comp.pdbx_ideal_coordinates_missing_flag N
+_chem_comp.pdbx_model_coordinates_db_code 4YK0
+_chem_comp.pdbx_subcomponent_list ?
+_chem_comp.pdbx_processing_site RCSB
+# #
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+98 C1 C1 C 0 1 N N N -31.794 3.994 -37.844 1.131 -2.648 0.701 C1 98 1
+98 C2 C2 C 0 1 N N R -31.824 2.945 -38.950 1.517 -1.401 -0.097 C2 98 2
+98 C3 C3 C 0 1 N N N -32.639 3.391 -40.153 1.745 -0.233 0.863 C3 98 3
+98 C4 C4 C 0 1 N N N -34.080 3.564 -39.695 1.734 1.069 0.107 C4 98 4
+98 O O1 O 0 1 N N N -34.498 4.704 -39.481 2.778 1.644 -0.118 O 98 5
+98 N1 N1 N 0 1 N N N -34.892 2.525 -39.469 0.569 1.600 -0.323 N1 98 6
+98 C5 C5 C 0 1 Y N N -34.488 1.280 -39.561 -0.633 0.902 -0.157 C5 98 7
+98 C10 C6 C 0 1 Y N N -35.376 0.413 -40.140 -1.746 1.522 0.386 C10 98 8
+98 C9 C7 C 0 1 Y N N -34.987 -0.939 -40.232 -2.930 0.819 0.519 C9 98 9
+98 C8 C8 C 0 1 Y N N -33.754 -1.318 -39.730 -3.007 -0.500 0.111 C8 98 10
+98 C7 C9 C 0 1 Y N N -32.881 -0.438 -39.120 -1.897 -1.129 -0.424 C7 98 11
+98 C6 C10 C 0 1 Y N N -33.261 0.881 -39.051 -0.705 -0.436 -0.549 C6 98 12
+98 N2 N2 N 0 1 N N N -32.382 1.675 -38.446 0.442 -1.072 -1.035 N2 98 13
+98 H1 H1 H 0 1 N N N -31.193 3.622 -37.001 0.975 -3.483 0.019 H1 98 14
+98 H2 H2 H 0 1 N N N -31.347 4.922 -38.231 1.930 -2.894 1.400 H2 98 15
+98 H3 H3 H 0 1 N N N -32.820 4.196 -37.502 0.212 -2.455 1.254 H3 98 16
+98 H4 H4 H 0 1 N N N -30.790 2.769 -39.282 2.435 -1.597 -0.652 H4 98 17
+98 H5 H5 H 0 1 N N N -32.586 2.629 -40.945 0.954 -0.222 1.613 H5 98 18
+98 H6 H6 H 0 1 N N N -32.250 4.346 -40.536 2.708 -0.355 1.359 H6 98 19
+98 H7 H7 H 0 1 N N N -35.844 2.704 -39.220 0.565 2.471 -0.751 H7 98 20
+98 H8 H8 H 0 1 N N N -36.333 0.750 -40.510 -1.690 2.553 0.704 H8 98 21
+98 H9 H9 H 0 1 N N N -35.641 -1.668 -40.687 -3.797 1.302 0.943 H9 98 22
+98 H10 H10 H 0 1 N N N -33.460 -2.353 -39.820 -3.936 -1.040 0.209 H10 98 23
+98 H11 H11 H 0 1 N N N -31.938 -0.773 -38.714 -1.960 -2.159 -0.743 H11 98 24
+98 H12 H12 H 0 1 N N N -32.810 1.912 -37.574 0.524 -1.292 -1.977 H12 98 25
+# #
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+98 C9 C10 DOUB Y N 1
+98 C9 C8 SING Y N 2
+98 C3 C4 SING N N 3
+98 C3 C2 SING N N 4
+98 C10 C5 SING Y N 5
+98 C8 C7 DOUB Y N 6
+98 C4 O DOUB N N 7
+98 C4 N1 SING N N 8
+98 C5 N1 SING N N 9
+98 C5 C6 DOUB Y N 10
+98 C7 C6 SING Y N 11
+98 C6 N2 SING N N 12
+98 C2 N2 SING N N 13
+98 C2 C1 SING N N 14
+98 C1 H1 SING N N 15
+98 C1 H2 SING N N 16
+98 C1 H3 SING N N 17
+98 C2 H4 SING N N 18
+98 C3 H5 SING N N 19
+98 C3 H6 SING N N 20
+98 N1 H7 SING N N 21
+98 C10 H8 SING N N 22
+98 C9 H9 SING N N 23
+98 C8 H10 SING N N 24
+98 C7 H11 SING N N 25
+98 N2 H12 SING N N 26
+# #
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+98 SMILES ACDLabs 12.01 "CC1Nc2c(NC(C1)=O)cccc2"
+98 InChI InChI 1.03 "InChI=1S/C10H12N2O/c1-7-6-10(13)12-9-5-3-2-4-8(9)11-7/h2-5,7,11H,6H2,1H3,(H,12,13)/t7-/m1/s1"
+98 InChIKey InChI 1.03 BBPWQLMHOSRDMA-SSDOTTSWSA-N
+98 SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CC(=O)Nc2ccccc2N1"
+98 SMILES CACTVS 3.385 "C[CH]1CC(=O)Nc2ccccc2N1"
+98 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H]1CC(=O)Nc2ccccc2N1"
+98 SMILES "OpenEye OEToolkits" 1.9.2 "CC1CC(=O)Nc2ccccc2N1"
+# #
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+98 "SYSTEMATIC NAME" ACDLabs 12.01 "(4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one"
+98 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R)-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one"
+# #
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+98 "Create component" 2015-03-12 RCSB
+98 "Initial release" 2016-04-20 RCSB
+98 "Other modification" 2021-10-26 RCSB
+##
+
+data_986
+#
+
+_chem_comp.id 986
+_chem_comp.name "(4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one"
+_chem_comp.type NON-POLYMER
+_chem_comp.pdbx_type HETAIN
+_chem_comp.formula "C10 H12 N2 O"
+_chem_comp.mon_nstd_parent_comp_id ?
+_chem_comp.pdbx_synonyms ?
+_chem_comp.pdbx_formal_charge 0
+_chem_comp.pdbx_initial_date 2015-03-12
+_chem_comp.pdbx_modified_date 2021-10-26
+_chem_comp.pdbx_ambiguous_flag N
+_chem_comp.pdbx_release_status REL
+_chem_comp.pdbx_replaced_by ?
+_chem_comp.pdbx_replaces 98
+_chem_comp.formula_weight 176.215
+_chem_comp.one_letter_code ?
+_chem_comp.three_letter_code 986
+_chem_comp.pdbx_model_coordinates_details ?
+_chem_comp.pdbx_model_coordinates_missing_flag N
+_chem_comp.pdbx_ideal_coordinates_details Corina
+_chem_comp.pdbx_ideal_coordinates_missing_flag N
+_chem_comp.pdbx_model_coordinates_db_code 4YK0
+_chem_comp.pdbx_subcomponent_list ?
+_chem_comp.pdbx_processing_site RCSB
+# #
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+986 C1 C1 C 0 1 N N N -31.794 3.994 -37.844 1.131 -2.648 0.701 C1 986 1
+986 C2 C2 C 0 1 N N R -31.824 2.945 -38.950 1.517 -1.401 -0.097 C2 986 2
+986 C3 C3 C 0 1 N N N -32.639 3.391 -40.153 1.745 -0.233 0.863 C3 986 3
+986 C4 C4 C 0 1 N N N -34.080 3.564 -39.695 1.734 1.069 0.107 C4 986 4
+986 O O1 O 0 1 N N N -34.498 4.704 -39.481 2.778 1.644 -0.118 O 986 5
+986 N1 N1 N 0 1 N N N -34.892 2.525 -39.469 0.569 1.600 -0.323 N1 986 6
+986 C5 C5 C 0 1 Y N N -34.488 1.280 -39.561 -0.633 0.902 -0.157 C5 986 7
+986 C10 C6 C 0 1 Y N N -35.376 0.413 -40.140 -1.746 1.522 0.386 C10 986 8
+986 C9 C7 C 0 1 Y N N -34.987 -0.939 -40.232 -2.930 0.819 0.519 C9 986 9
+986 C8 C8 C 0 1 Y N N -33.754 -1.318 -39.730 -3.007 -0.500 0.111 C8 986 10
+986 C7 C9 C 0 1 Y N N -32.881 -0.438 -39.120 -1.897 -1.129 -0.424 C7 986 11
+986 C6 C10 C 0 1 Y N N -33.261 0.881 -39.051 -0.705 -0.436 -0.549 C6 986 12
+986 N2 N2 N 0 1 N N N -32.382 1.675 -38.446 0.442 -1.072 -1.035 N2 986 13
+986 H1 H1 H 0 1 N N N -31.193 3.622 -37.001 0.975 -3.483 0.019 H1 986 14
+986 H2 H2 H 0 1 N N N -31.347 4.922 -38.231 1.930 -2.894 1.400 H2 986 15
+986 H3 H3 H 0 1 N N N -32.820 4.196 -37.502 0.212 -2.455 1.254 H3 986 16
+986 H4 H4 H 0 1 N N N -30.790 2.769 -39.282 2.435 -1.597 -0.652 H4 986 17
+986 H5 H5 H 0 1 N N N -32.586 2.629 -40.945 0.954 -0.222 1.613 H5 986 18
+986 H6 H6 H 0 1 N N N -32.250 4.346 -40.536 2.708 -0.355 1.359 H6 986 19
+986 H7 H7 H 0 1 N N N -35.844 2.704 -39.220 0.565 2.471 -0.751 H7 986 20
+986 H8 H8 H 0 1 N N N -36.333 0.750 -40.510 -1.690 2.553 0.704 H8 986 21
+986 H9 H9 H 0 1 N N N -35.641 -1.668 -40.687 -3.797 1.302 0.943 H9 986 22
+986 H10 H10 H 0 1 N N N -33.460 -2.353 -39.820 -3.936 -1.040 0.209 H10 986 23
+986 H11 H11 H 0 1 N N N -31.938 -0.773 -38.714 -1.960 -2.159 -0.743 H11 986 24
+986 H12 H12 H 0 1 N N N -32.810 1.912 -37.574 0.524 -1.292 -1.977 H12 986 25
+# #
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+986 C9 C10 DOUB Y N 1
+986 C9 C8 SING Y N 2
+986 C3 C4 SING N N 3
+986 C3 C2 SING N N 4
+986 C10 C5 SING Y N 5
+986 C8 C7 DOUB Y N 6
+986 C4 O DOUB N N 7
+986 C4 N1 SING N N 8
+986 C5 N1 SING N N 9
+986 C5 C6 DOUB Y N 10
+986 C7 C6 SING Y N 11
+986 C6 N2 SING N N 12
+986 C2 N2 SING N N 13
+986 C2 C1 SING N N 14
+986 C1 H1 SING N N 15
+986 C1 H2 SING N N 16
+986 C1 H3 SING N N 17
+986 C2 H4 SING N N 18
+986 C3 H5 SING N N 19
+986 C3 H6 SING N N 20
+986 N1 H7 SING N N 21
+986 C10 H8 SING N N 22
+986 C9 H9 SING N N 23
+986 C8 H10 SING N N 24
+986 C7 H11 SING N N 25
+986 N2 H12 SING N N 26
+# #
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+986 SMILES ACDLabs 12.01 "CC1Nc2c(NC(C1)=O)cccc2"
+986 InChI InChI 1.03 "InChI=1S/C10H12N2O/c1-7-6-10(13)12-9-5-3-2-4-8(9)11-7/h2-5,7,11H,6H2,1H3,(H,12,13)/t7-/m1/s1"
+986 InChIKey InChI 1.03 BBPWQLMHOSRDMA-SSDOTTSWSA-N
+986 SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CC(=O)Nc2ccccc2N1"
+986 SMILES CACTVS 3.385 "C[CH]1CC(=O)Nc2ccccc2N1"
+986 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H]1CC(=O)Nc2ccccc2N1"
+986 SMILES "OpenEye OEToolkits" 1.9.2 "CC1CC(=O)Nc2ccccc2N1"
+# #
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+986 "SYSTEMATIC NAME" ACDLabs 12.01 "(4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one"
+986 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R)-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one"
+# #
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+986 "Create component" 2015-03-12 RCSB
+986 "Initial release" 2016-04-20 RCSB
+986 "Other modification" 2021-10-26 RCSB
+##
+
+data_98B
+#
+_chem_comp.id 98B
+_chem_comp.name "(1S)-1-phenylethanamine"
+_chem_comp.type NON-POLYMER
+_chem_comp.pdbx_type HETAIN
+_chem_comp.formula "C8 H11 N"
+_chem_comp.mon_nstd_parent_comp_id ?
+_chem_comp.pdbx_synonyms ?
+_chem_comp.pdbx_formal_charge 0
+_chem_comp.pdbx_initial_date 2015-03-04
+_chem_comp.pdbx_modified_date 2016-04-01
+_chem_comp.pdbx_ambiguous_flag N
+_chem_comp.pdbx_release_status REL
+_chem_comp.pdbx_replaced_by ?
+_chem_comp.pdbx_replaces ?
+_chem_comp.formula_weight 121.180
+_chem_comp.one_letter_code ?
+_chem_comp.three_letter_code 98B
+_chem_comp.pdbx_model_coordinates_details ?
+_chem_comp.pdbx_model_coordinates_missing_flag N
+_chem_comp.pdbx_ideal_coordinates_details Corina
+_chem_comp.pdbx_ideal_coordinates_missing_flag N
+_chem_comp.pdbx_model_coordinates_db_code 4YJF
+_chem_comp.pdbx_subcomponent_list ?
+_chem_comp.pdbx_processing_site RCSB
+#
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+98B N N1 N 0 1 N N N 24.215 50.456 8.158 2.286 -0.774 0.888 N 98B 1
+98B C C1 C 0 1 N N S 23.085 50.124 9.008 1.678 0.392 0.233 C 98B 2
+98B C7 C2 C 0 1 N N N 23.100 48.638 9.392 2.283 0.566 -1.161 C7 98B 3
+98B C1 C3 C 0 1 Y N N 22.996 51.030 10.194 0.191 0.181 0.113 C1 98B 4
+98B C2 C4 C 0 1 Y N N 23.317 52.379 10.054 -0.307 -1.066 -0.215 C2 98B 5
+98B C3 C5 C 0 1 Y N N 23.196 53.239 11.153 -1.671 -1.259 -0.325 C3 98B 6
+98B C4 C6 C 0 1 Y N N 22.742 52.768 12.390 -2.538 -0.205 -0.106 C4 98B 7
+98B C5 C7 C 0 1 Y N N 22.414 51.430 12.524 -2.041 1.042 0.223 C5 98B 8
+98B C6 C8 C 0 1 Y N N 22.541 50.569 11.431 -0.676 1.234 0.337 C6 98B 9
+98B H1 H1 H 0 1 N N N 24.182 51.427 7.923 1.951 -0.873 1.835 H1 98B 10
+98B H2 H2 H 0 1 N N N 25.067 50.260 8.644 2.121 -1.615 0.356 H2 98B 11
+98B H4 H4 H 0 1 N N N 22.171 50.283 8.416 1.872 1.285 0.828 H4 98B 12
+98B H5 H5 H 0 1 N N N 22.235 48.416 10.034 2.089 -0.327 -1.755 H5 98B 13
+98B H6 H6 H 0 1 N N N 23.048 48.024 8.481 1.832 1.431 -1.647 H6 98B 14
+98B H7 H7 H 0 1 N N N 24.028 48.409 9.936 3.359 0.718 -1.074 H7 98B 15
+98B H8 H8 H 0 1 N N N 23.658 52.760 9.102 0.371 -1.890 -0.385 H8 98B 16
+98B H9 H9 H 0 1 N N N 23.457 54.281 11.044 -2.059 -2.233 -0.582 H9 98B 17
+98B H10 H10 H 0 1 N N N 22.649 53.440 13.230 -3.604 -0.355 -0.193 H10 98B 18
+98B H11 H11 H 0 1 N N N 22.060 51.052 13.472 -2.718 1.866 0.393 H11 98B 19
+98B H12 H12 H 0 1 N N N 22.282 49.527 11.545 -0.288 2.208 0.598 H12 98B 20
+#
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+98B N C SING N N 1
+98B C C7 SING N N 2
+98B C C1 SING N N 3
+98B C2 C1 DOUB Y N 4
+98B C2 C3 SING Y N 5
+98B C1 C6 SING Y N 6
+98B C3 C4 DOUB Y N 7
+98B C6 C5 DOUB Y N 8
+98B C4 C5 SING Y N 9
+98B N H1 SING N N 10
+98B N H2 SING N N 11
+98B C H4 SING N N 12
+98B C7 H5 SING N N 13
+98B C7 H6 SING N N 14
+98B C7 H7 SING N N 15
+98B C2 H8 SING N N 16
+98B C3 H9 SING N N 17
+98B C4 H10 SING N N 18
+98B C5 H11 SING N N 19
+98B C6 H12 SING N N 20
+#
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+98B SMILES ACDLabs 12.01 "NC(C)c1ccccc1"
+98B InChI InChI 1.03 "InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m0/s1"
+98B InChIKey InChI 1.03 RQEUFEKYXDPUSK-ZETCQYMHSA-N
+98B SMILES_CANONICAL CACTVS 3.385 "C[C@H](N)c1ccccc1"
+98B SMILES CACTVS 3.385 "C[CH](N)c1ccccc1"
+98B SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H](c1ccccc1)N"
+98B SMILES "OpenEye OEToolkits" 1.9.2 "CC(c1ccccc1)N"
+#
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+98B "SYSTEMATIC NAME" ACDLabs 12.01 "(1S)-1-phenylethanamine"
+98B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1S)-1-phenylethanamine"
+#
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+98B "Create component" 2015-03-04 RCSB
+98B "Initial release" 2016-04-06 RCSB
+#
+
+data_A1LU6
+#
+_chem_comp.id A1LU6
+_chem_comp.name "5-(3-azanyl-1~{H}-indazol-6-yl)-1-[(3-chlorophenyl)methyl]pyridin-2-one"
+_chem_comp.type non-polymer
+_chem_comp.pdbx_type HETAIN
+_chem_comp.formula "C19 H15 Cl N4 O"
+_chem_comp.mon_nstd_parent_comp_id ?
+_chem_comp.pdbx_synonyms ?
+_chem_comp.pdbx_formal_charge 0
+_chem_comp.pdbx_initial_date 2023-12-15
+_chem_comp.pdbx_modified_date 2023-12-22
+_chem_comp.pdbx_ambiguous_flag N
+_chem_comp.pdbx_release_status REL
+_chem_comp.pdbx_replaced_by ?
+_chem_comp.pdbx_replaces ?
+_chem_comp.formula_weight 350.802
+_chem_comp.one_letter_code ?
+_chem_comp.three_letter_code A1LU6
+_chem_comp.pdbx_model_coordinates_details ?
+_chem_comp.pdbx_model_coordinates_missing_flag N
+_chem_comp.pdbx_ideal_coordinates_details Corina
+_chem_comp.pdbx_ideal_coordinates_missing_flag N
+_chem_comp.pdbx_model_coordinates_db_code 8XFM
+_chem_comp.pdbx_subcomponent_list ?
+_chem_comp.pdbx_processing_site PDBJ
+#
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.pdbx_n_terminal_atom_flag
+_chem_comp_atom.pdbx_backbone_atom_flag
+_chem_comp_atom.pdbx_c_terminal_atom_flag
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+A1LU6 CL CL1 CL 0 0 N N N N N N 38.210 38.396 16.715 -6.459 0.603 1.063 CL A1LU6 1
+A1LU6 C17 C1 C 0 1 Y N N N N N 38.401 39.551 15.377 -5.013 1.013 0.194 C17 A1LU6 2
+A1LU6 C16 C2 C 0 1 Y N N N N N 37.332 40.370 15.083 -4.620 2.336 0.089 C16 A1LU6 3
+A1LU6 C15 C3 C 0 1 Y N N N N N 37.438 41.271 14.038 -3.469 2.661 -0.603 C15 A1LU6 4
+A1LU6 C14 C4 C 0 1 Y N N N N N 38.616 41.345 13.308 -2.711 1.666 -1.191 C14 A1LU6 5
+A1LU6 C18 C5 C 0 1 Y N N N N N 39.582 39.605 14.642 -4.251 0.017 -0.390 C18 A1LU6 6
+A1LU6 C13 C6 C 0 1 Y N N N N N 39.685 40.512 13.598 -3.103 0.345 -1.088 C13 A1LU6 7
+A1LU6 C12 C7 C 0 1 N N N N N N 40.947 40.623 12.778 -2.277 -0.739 -1.730 C12 A1LU6 8
+A1LU6 N3 N1 N 0 1 N N N N N N 41.304 39.327 12.217 -1.273 -1.217 -0.776 N3 A1LU6 9
+A1LU6 C C8 C 0 1 N N N N N N 40.620 38.849 11.077 -1.572 -2.240 0.046 C A1LU6 10
+A1LU6 O O1 O 0 1 N N N N N N 39.714 39.514 10.521 -2.675 -2.761 -0.009 O A1LU6 11
+A1LU6 C11 C9 C 0 1 N N N N N N 42.273 38.613 12.796 -0.053 -0.627 -0.736 C11 A1LU6 12
+A1LU6 C3 C10 C 0 1 N N N N N N 42.627 37.364 12.321 0.898 -1.057 0.144 C3 A1LU6 13
+A1LU6 C2 C11 C 0 1 N N N N N N 41.987 36.877 11.179 0.607 -2.125 1.021 C2 A1LU6 14
+A1LU6 C1 C12 C 0 1 N N N N N N 40.970 37.611 10.580 -0.621 -2.712 0.968 C1 A1LU6 15
+A1LU6 C4 C13 C 0 1 Y N N N N N 43.739 36.614 12.964 2.230 -0.406 0.179 C4 A1LU6 16
+A1LU6 C9 C14 C 0 1 Y N N N N N 44.212 36.943 14.231 2.340 0.935 0.569 C9 A1LU6 17
+A1LU6 C8 C15 C 0 1 Y N N N N N 45.275 36.243 14.799 3.556 1.547 0.606 C8 A1LU6 18
+A1LU6 C7 C16 C 0 1 Y N N N N N 45.867 35.243 14.073 4.708 0.834 0.253 C7 A1LU6 19
+A1LU6 C10 C17 C 0 1 Y N N N N N 46.984 34.325 14.266 6.129 1.177 0.185 C10 A1LU6 20
+A1LU6 N N2 N 0 1 N N N N N N 47.715 34.282 15.388 6.693 2.419 0.490 N A1LU6 21
+A1LU6 N1 N3 N 0 1 Y N N N N N 47.198 33.514 13.220 6.775 0.113 -0.213 N1 A1LU6 22
+A1LU6 N2 N4 N 0 1 Y N N N N N 46.199 33.891 12.307 5.881 -0.941 -0.421 N2 A1LU6 23
+A1LU6 C6 C18 C 0 1 Y N N N N N 45.412 34.896 12.740 4.608 -0.515 -0.140 C6 A1LU6 24
+A1LU6 C5 C19 C 0 1 Y N N N N N 44.355 35.601 12.225 3.361 -1.130 -0.169 C5 A1LU6 25
+A1LU6 H13 H1 H 0 1 N N N N N N 36.422 40.309 15.662 -5.213 3.113 0.549 H13 A1LU6 26
+A1LU6 H12 H2 H 0 1 N N N N N N 36.607 41.915 13.791 -3.163 3.694 -0.685 H12 A1LU6 27
+A1LU6 H11 H3 H 0 1 N N N N N N 38.701 42.061 12.504 -1.812 1.921 -1.733 H11 A1LU6 28
+A1LU6 H14 H4 H 0 1 N N N N N N 40.406 38.950 14.881 -4.555 -1.015 -0.305 H14 A1LU6 29
+A1LU6 H10 H5 H 0 1 N N N N N N 40.786 41.340 11.960 -2.924 -1.566 -2.021 H10 A1LU6 30
+A1LU6 H9 H6 H 0 1 N N N N N N 41.766 40.978 13.420 -1.778 -0.340 -2.613 H9 A1LU6 31
+A1LU6 H8 H7 H 0 1 N N N N N N 42.790 39.020 13.652 0.169 0.189 -1.408 H8 A1LU6 32
+A1LU6 H1 H8 H 0 1 N N N N N N 42.283 35.927 10.760 1.350 -2.475 1.722 H1 A1LU6 33
+A1LU6 H H9 H 0 1 N N N N N N 40.452 37.210 9.722 -0.861 -3.532 1.627 H A1LU6 34
+A1LU6 H4 H10 H 0 1 N N N N N N 43.750 37.750 14.780 1.453 1.488 0.842 H4 A1LU6 35
+A1LU6 H3 H11 H 0 1 N N N N N N 45.625 36.484 15.792 3.632 2.581 0.907 H3 A1LU6 36
+A1LU6 H5 H12 H 0 1 N N N N N N 48.413 33.570 15.305 6.127 3.151 0.778 H5 A1LU6 37
+A1LU6 H6 H13 H 0 1 N N N N N N 48.157 35.167 15.532 7.652 2.548 0.413 H6 A1LU6 38
+A1LU6 H7 H14 H 0 1 N N N N N N 46.082 33.453 11.416 6.122 -1.833 -0.718 H7 A1LU6 39
+A1LU6 H2 H15 H 0 1 N N N N N N 43.993 35.370 11.234 3.273 -2.165 -0.465 H2 A1LU6 40
+#
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+A1LU6 CL C17 SING N N 1
+A1LU6 C17 C16 SING Y N 2
+A1LU6 C17 C18 DOUB Y N 3
+A1LU6 C16 C15 DOUB Y N 4
+A1LU6 C15 C14 SING Y N 5
+A1LU6 C14 C13 DOUB Y N 6
+A1LU6 C18 C13 SING Y N 7
+A1LU6 C13 C12 SING N N 8
+A1LU6 C12 N3 SING N N 9
+A1LU6 N3 C SING N N 10
+A1LU6 N3 C11 SING N N 11
+A1LU6 C O DOUB N N 12
+A1LU6 C C1 SING N N 13
+A1LU6 C11 C3 DOUB N N 14
+A1LU6 C3 C2 SING N N 15
+A1LU6 C3 C4 SING N N 16
+A1LU6 C2 C1 DOUB N N 17
+A1LU6 C4 C9 SING Y N 18
+A1LU6 C4 C5 DOUB Y N 19
+A1LU6 C9 C8 DOUB Y N 20
+A1LU6 C8 C7 SING Y N 21
+A1LU6 C7 C10 SING Y N 22
+A1LU6 C7 C6 DOUB Y N 23
+A1LU6 C10 N SING N N 24
+A1LU6 C10 N1 DOUB Y N 25
+A1LU6 N1 N2 SING Y N 26
+A1LU6 N2 C6 SING Y N 27
+A1LU6 C6 C5 SING Y N 28
+A1LU6 C16 H13 SING N N 29
+A1LU6 C15 H12 SING N N 30
+A1LU6 C14 H11 SING N N 31
+A1LU6 C18 H14 SING N N 32
+A1LU6 C12 H10 SING N N 33
+A1LU6 C12 H9 SING N N 34
+A1LU6 C11 H8 SING N N 35
+A1LU6 C2 H1 SING N N 36
+A1LU6 C1 H SING N N 37
+A1LU6 C9 H4 SING N N 38
+A1LU6 C8 H3 SING N N 39
+A1LU6 N H5 SING N N 40
+A1LU6 N H6 SING N N 41
+A1LU6 N2 H7 SING N N 42
+A1LU6 C5 H2 SING N N 43
+#
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+A1LU6 InChI InChI 1.06 "InChI=1S/C19H15ClN4O/c20-15-3-1-2-12(8-15)10-24-11-14(5-7-18(24)25)13-4-6-16-17(9-13)22-23-19(16)21/h1-9,11H,10H2,(H3,21,22,23)"
+A1LU6 InChIKey InChI 1.06 YQVUADHJKWJHAF-UHFFFAOYSA-N
+A1LU6 SMILES_CANONICAL CACTVS 3.385 "Nc1n[nH]c2cc(ccc12)C3=CN(Cc4cccc(Cl)c4)C(=O)C=C3"
+A1LU6 SMILES CACTVS 3.385 "Nc1n[nH]c2cc(ccc12)C3=CN(Cc4cccc(Cl)c4)C(=O)C=C3"
+A1LU6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Cl)CN2C=C(C=CC2=O)c3ccc4c(c3)[nH]nc4N"
+A1LU6 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Cl)CN2C=C(C=CC2=O)c3ccc4c(c3)[nH]nc4N"
+#
+_pdbx_chem_comp_identifier.comp_id A1LU6
+_pdbx_chem_comp_identifier.type "SYSTEMATIC NAME"
+_pdbx_chem_comp_identifier.program "OpenEye OEToolkits"
+_pdbx_chem_comp_identifier.program_version 2.0.7
+_pdbx_chem_comp_identifier.identifier "5-(3-azanyl-1~{H}-indazol-6-yl)-1-[(3-chlorophenyl)methyl]pyridin-2-one"
+#
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+A1LU6 "Create component" 2023-12-15 PDBJ
+A1LU6 "Initial release" 2023-12-27 RCSB
+#
+
+data_ALA
+#
+_chem_comp.id ALA
+_chem_comp.name ALANINE
+_chem_comp.type "L-PEPTIDE LINKING"
+_chem_comp.pdbx_type ATOMP
+_chem_comp.formula "C3 H7 N O2"
+_chem_comp.mon_nstd_parent_comp_id ?
+_chem_comp.pdbx_synonyms ?
+_chem_comp.pdbx_formal_charge 0
+_chem_comp.pdbx_initial_date 1999-07-08
+_chem_comp.pdbx_modified_date 2023-11-03
+_chem_comp.pdbx_ambiguous_flag N
+_chem_comp.pdbx_release_status REL
+_chem_comp.pdbx_replaced_by ?
+_chem_comp.pdbx_replaces ?
+_chem_comp.formula_weight 89.093
+_chem_comp.one_letter_code A
+_chem_comp.three_letter_code ALA
+_chem_comp.pdbx_model_coordinates_details ?
+_chem_comp.pdbx_model_coordinates_missing_flag N
+_chem_comp.pdbx_ideal_coordinates_details ?
+_chem_comp.pdbx_ideal_coordinates_missing_flag N
+_chem_comp.pdbx_model_coordinates_db_code ?
+_chem_comp.pdbx_subcomponent_list ?
+_chem_comp.pdbx_processing_site RCSB
+#
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.pdbx_backbone_atom_flag
+_chem_comp_atom.pdbx_n_terminal_atom_flag
+_chem_comp_atom.pdbx_c_terminal_atom_flag
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+ALA N N N 0 1 N N N Y Y N 2.281 26.213 12.804 -0.966 0.493 1.500 N ALA 1
+ALA CA CA C 0 1 N N S Y N N 1.169 26.942 13.411 0.257 0.418 0.692 CA ALA 2
+ALA C C C 0 1 N N N Y N Y 1.539 28.344 13.874 -0.094 0.017 -0.716 C ALA 3
+ALA O O O 0 1 N N N Y N Y 2.709 28.647 14.114 -1.056 -0.682 -0.923 O ALA 4
+ALA CB CB C 0 1 N N N N N N 0.601 26.143 14.574 1.204 -0.620 1.296 CB ALA 5
+ALA OXT OXT O 0 1 N Y N Y N Y 0.523 29.194 13.997 0.661 0.439 -1.742 OXT ALA 6
+ALA H H H 0 1 N N N Y Y N 2.033 25.273 12.493 -1.383 -0.425 1.482 H ALA 7
+ALA H2 HN2 H 0 1 N Y N Y Y N 3.080 26.184 13.436 -0.676 0.661 2.452 H2 ALA 8
+ALA HA HA H 0 1 N N N Y N N 0.399 27.067 12.613 0.746 1.392 0.682 HA ALA 9
+ALA HB1 1HB H 0 1 N N N N N N -0.247 26.699 15.037 1.459 -0.330 2.316 HB1 ALA 10
+ALA HB2 2HB H 0 1 N N N N N N 0.308 25.110 14.270 0.715 -1.594 1.307 HB2 ALA 11
+ALA HB3 3HB H 0 1 N N N N N N 1.384 25.876 15.321 2.113 -0.676 0.697 HB3 ALA 12
+ALA HXT HXT H 0 1 N Y N Y N Y 0.753 30.069 14.286 0.435 0.182 -2.647 HXT ALA 13
+#
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+ALA N CA SING N N 1
+ALA N H SING N N 2
+ALA N H2 SING N N 3
+ALA CA C SING N N 4
+ALA CA CB SING N N 5
+ALA CA HA SING N N 6
+ALA C O DOUB N N 7
+ALA C OXT SING N N 8
+ALA CB HB1 SING N N 9
+ALA CB HB2 SING N N 10
+ALA CB HB3 SING N N 11
+ALA OXT HXT SING N N 12
+#
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+ALA SMILES ACDLabs 10.04 "O=C(O)C(N)C"
+ALA SMILES_CANONICAL CACTVS 3.341 "C[C@H](N)C(O)=O"
+ALA SMILES CACTVS 3.341 "C[CH](N)C(O)=O"
+ALA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](C(=O)O)N"
+ALA SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(=O)O)N"
+ALA InChI InChI 1.03 "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1"
+ALA InChIKey InChI 1.03 QNAYBMKLOCPYGJ-REOHCLBHSA-N
+#
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+ALA "SYSTEMATIC NAME" ACDLabs 10.04 L-alanine
+ALA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-aminopropanoic acid"
+#
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+ALA "Create component" 1999-07-08 RCSB
+ALA "Modify descriptor" 2011-06-04 RCSB
+ALA "Modify backbone" 2023-11-03 PDBE
+#
+
+data_DRG
+#
+_chem_comp.id DRG
+_chem_comp.name "5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE"
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAIN
-_chem_comp.formula "C35 H42 F2 N2 O6"
+_chem_comp.formula "C12 H11 N3"
_chem_comp.mon_nstd_parent_comp_id ?
-_chem_comp.pdbx_synonyms FKB-001
+_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 0
-_chem_comp.pdbx_initial_date 2001-11-06
-_chem_comp.pdbx_modified_date 2020-06-17
+_chem_comp.pdbx_initial_date 2003-04-24
+_chem_comp.pdbx_modified_date 2021-10-22
_chem_comp.pdbx_ambiguous_flag N
_chem_comp.pdbx_release_status REL
_chem_comp.pdbx_replaced_by ?
_chem_comp.pdbx_replaces ?
-_chem_comp.formula_weight 624.715
+_chem_comp.formula_weight 197.236
_chem_comp.one_letter_code ?
-_chem_comp.three_letter_code 001
+_chem_comp.three_letter_code ?
_chem_comp.pdbx_model_coordinates_details ?
_chem_comp.pdbx_model_coordinates_missing_flag N
_chem_comp.pdbx_ideal_coordinates_details ?
_chem_comp.pdbx_ideal_coordinates_missing_flag N
-_chem_comp.pdbx_model_coordinates_db_code 1J4R
+_chem_comp.pdbx_model_coordinates_db_code ?
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site RCSB
# #
@@ -154,93 +1354,32 @@ _chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
-001 C01 C01 C 0 1 Y N N 26.108 12.501 25.848 0.484 -0.006 -3.053 C01 001 1
-001 C02 C02 C 0 1 Y N N 25.498 13.476 26.660 0.579 1.363 -3.213 C02 001 2
-001 C03 C03 C 0 1 Y N N 26.077 13.812 27.910 1.689 1.916 -3.833 C03 001 3
-001 C04 C04 C 0 1 Y N N 27.271 13.166 28.347 2.705 1.090 -4.300 C04 001 4
-001 C05 C05 C 0 1 Y N N 27.879 12.190 27.538 2.609 -0.286 -4.132 C05 001 5
-001 C06 C06 C 0 1 Y N N 27.300 11.861 26.289 1.495 -0.831 -3.510 C06 001 6
-001 O03 O03 O 0 1 N N N 25.493 14.769 28.709 1.781 3.264 -3.990 O03 001 7
-001 C07 C07 C 0 1 N N N 24.318 15.454 28.253 0.597 3.827 -3.422 C07 001 8
-001 O04 O04 O 0 1 N N N 27.862 13.516 29.556 3.796 1.629 -4.910 O04 001 9
-001 C08 C08 C 0 1 N N N 27.081 13.366 30.766 3.501 1.688 -6.307 C08 001 10
-001 O05 O05 O 0 1 N N N 29.004 11.523 28.001 3.603 -1.098 -4.582 O05 001 11
-001 C09 C09 C 0 1 N N N 29.839 10.812 27.079 3.214 -2.438 -4.272 C09 001 12
-001 C10 C10 C 0 1 N N N 25.502 12.055 24.548 -0.724 -0.603 -2.378 C10 001 13
-001 F10 F10 F 0 1 N N N 24.509 12.877 24.144 -1.837 0.211 -2.610 F10 001 14
-001 F11 F11 F 0 1 N N N 24.945 10.855 24.781 -0.964 -1.880 -2.894 F11 001 15
-001 C11 C11 C 0 1 N N N 26.460 11.880 23.441 -0.473 -0.700 -0.895 C11 001 16
-001 O11 O11 O 0 1 N N N 26.822 10.747 23.163 -0.825 0.199 -0.160 O11 001 17
-001 N12 N12 N 0 1 N N N 26.958 12.941 22.761 0.142 -1.785 -0.385 N12 001 18
-001 C12 C12 C 0 1 N N N 26.680 14.371 23.122 0.658 -2.838 -1.270 C12 001 19
-001 C13 C13 C 0 1 N N N 26.326 15.255 21.885 2.135 -3.077 -0.941 C13 001 20
-001 C14 C14 C 0 1 N N N 27.344 15.061 20.741 2.279 -3.385 0.551 C14 001 21
-001 C15 C15 C 0 1 N N N 27.564 13.571 20.408 1.790 -2.187 1.369 C15 001 22
-001 C16 C16 C 0 1 N N S 27.938 12.754 21.659 0.314 -1.935 1.067 C16 001 23
-001 C17 C17 C 0 1 N N N 29.320 13.158 22.147 -0.138 -0.679 1.766 C17 001 24
-001 O17 O17 O 0 1 N N N 30.235 13.267 21.354 0.483 0.348 1.624 O17 001 25
-001 O18 O18 O 0 1 N N N 29.567 13.406 23.456 -1.230 -0.700 2.546 O18 001 26
-001 C18 C18 C 0 1 N N S 30.921 13.770 23.757 -1.665 0.510 3.220 C18 001 27
-001 C19 C19 C 0 1 N N N 31.603 12.604 24.468 -0.998 0.597 4.595 C19 001 28
-001 C20 C20 C 0 1 N N N 33.010 13.010 24.940 0.522 0.627 4.423 C20 001 29
-001 C21 C21 C 0 1 N N N 33.954 11.846 24.721 1.189 0.713 5.797 C21 001 30
-001 C22 C22 C 0 1 Y N N 34.617 11.998 23.378 2.687 0.743 5.628 C22 001 31
-001 C23 C23 C 0 1 Y N N 35.552 13.034 23.155 3.413 -0.433 5.615 C23 001 32
-001 N23 N23 N 0 1 Y N N 36.204 13.109 21.980 4.722 -0.415 5.462 N23 001 33
-001 C24 C24 C 0 1 Y N N 35.987 12.205 20.983 5.389 0.714 5.327 C24 001 34
-001 C25 C25 C 0 1 Y N N 35.064 11.161 21.140 4.731 1.929 5.335 C25 001 35
-001 C26 C26 C 0 1 Y N N 34.371 11.062 22.354 3.354 1.950 5.489 C26 001 36
-001 C27 C27 C 0 1 N N N 30.983 15.038 24.632 -3.185 0.480 3.392 C27 001 37
-001 C28 C28 C 0 1 N N N 29.607 15.614 24.881 -3.852 0.394 2.018 C28 001 38
-001 C29 C29 C 0 1 N N N 29.219 15.326 26.330 -5.372 0.364 2.189 C29 001 39
-001 C30 C30 C 0 1 Y N N 28.253 16.389 26.784 -6.028 0.278 0.836 C30 001 40
-001 C31 C31 C 0 1 Y N N 27.048 16.577 26.093 -6.299 -0.956 0.276 C31 001 41
-001 C32 C32 C 0 1 Y N N 26.148 17.559 26.509 -6.902 -1.034 -0.966 C32 001 42
-001 C33 C33 C 0 1 Y N N 26.454 18.360 27.617 -7.234 0.122 -1.647 C33 001 43
-001 C34 C34 C 0 1 Y N N 27.662 18.169 28.307 -6.964 1.357 -1.087 C34 001 44
-001 C35 C35 C 0 1 Y N N 28.561 17.186 27.889 -6.365 1.435 0.157 C35 001 45
-001 H021 1H02 H 0 0 N N N 24.573 13.972 26.319 -0.213 2.004 -2.854 H021 001 46
-001 H061 1H06 H 0 0 N N N 27.782 11.099 25.653 1.418 -1.901 -3.383 H061 001 47
-001 H071 1H07 H 0 0 N N N 23.845 16.229 28.900 0.626 4.912 -3.524 H071 001 48
-001 H072 2H07 H 0 0 N N N 24.535 15.907 27.257 -0.277 3.436 -3.942 H072 001 49
-001 H073 3H07 H 0 0 N N N 23.545 14.695 27.986 0.540 3.564 -2.366 H073 001 50
-001 H081 1H08 H 0 0 N N N 27.554 13.646 31.735 4.351 2.115 -6.840 H081 001 51
-001 H082 2H08 H 0 0 N N N 26.122 13.924 30.653 3.306 0.682 -6.680 H082 001 52
-001 H083 3H08 H 0 0 N N N 26.708 12.317 30.832 2.621 2.312 -6.466 H083 001 53
-001 H091 1H09 H 0 0 N N N 30.743 10.276 27.451 3.984 -3.128 -4.616 H091 001 54
-001 H092 2H09 H 0 0 N N N 29.206 10.088 26.513 3.089 -2.540 -3.195 H092 001 55
-001 H093 3H09 H 0 0 N N N 30.150 11.513 26.270 2.272 -2.667 -4.770 H093 001 56
-001 H121 1H12 H 0 0 N N N 25.883 14.437 23.899 0.095 -3.757 -1.111 H121 001 57
-001 H122 2H12 H 0 0 N N N 27.530 14.809 23.694 0.561 -2.522 -2.308 H122 001 58
-001 H131 1H13 H 0 0 N N N 25.282 15.071 21.537 2.505 -3.921 -1.524 H131 001 59
-001 H132 2H13 H 0 0 N N N 26.228 16.329 22.166 2.712 -2.185 -1.186 H132 001 60
-001 H141 1H14 H 0 0 N N N 27.048 15.638 19.834 1.682 -4.262 0.800 H141 001 61
-001 H142 2H14 H 0 0 N N N 28.309 15.571 20.967 3.325 -3.580 0.783 H142 001 62
-001 H151 1H15 H 0 0 N N N 26.678 13.136 19.889 1.914 -2.398 2.432 H151 001 63
-001 H152 2H15 H 0 0 N N N 28.320 13.443 19.598 2.369 -1.304 1.103 H152 001 64
-001 H161 1H16 H 0 0 N N N 27.929 11.677 21.367 -0.280 -2.780 1.414 H161 001 65
-001 H181 1H18 H 0 0 N N N 31.451 13.996 22.802 -1.383 1.379 2.625 H181 001 66
-001 H191 1H19 H 0 0 N N N 30.982 12.209 25.305 -1.324 1.505 5.100 H191 001 67
-001 H192 2H19 H 0 0 N N N 31.626 11.687 23.832 -1.279 -0.272 5.190 H192 001 68
-001 H201 1H20 H 0 0 N N N 33.368 13.946 24.452 0.849 -0.282 3.917 H201 001 69
-001 H202 2H20 H 0 0 N N N 33.017 13.371 25.994 0.804 1.495 3.827 H202 001 70
-001 H211 1H21 H 0 0 N N N 34.692 11.736 25.549 0.863 1.622 6.303 H211 001 71
-001 H212 2H21 H 0 0 N N N 33.445 10.860 24.834 0.908 -0.155 6.393 H212 001 72
-001 H231 1H23 H 0 0 N N N 35.777 13.801 23.914 2.901 -1.378 5.723 H231 001 73
-001 H241 1H24 H 0 0 N N N 36.559 12.318 20.047 6.463 0.689 5.207 H241 001 74
-001 H251 1H25 H 0 0 N N N 34.887 10.435 20.328 5.283 2.851 5.224 H251 001 75
-001 H261 1H26 H 0 0 N N N 33.636 10.252 22.502 2.813 2.885 5.499 H261 001 76
-001 H271 1H27 H 0 0 N N N 31.522 14.845 25.588 -3.466 -0.388 3.988 H271 001 77
-001 H272 2H27 H 0 0 N N N 31.669 15.800 24.195 -3.511 1.389 3.898 H272 001 78
-001 H281 1H28 H 0 0 N N N 29.543 16.698 24.627 -3.570 1.262 1.422 H281 001 79
-001 H282 2H28 H 0 0 N N N 28.848 15.243 24.152 -3.525 -0.515 1.512 H282 001 80
-001 H291 1H29 H 0 0 N N N 28.818 14.294 26.469 -5.653 -0.505 2.785 H291 001 81
-001 H292 2H29 H 0 0 N N N 30.104 15.237 27.001 -5.698 1.272 2.695 H292 001 82
-001 H311 1H31 H 0 0 N N N 26.807 15.949 25.218 -6.040 -1.859 0.808 H311 001 83
-001 H321 1H32 H 0 0 N N N 25.199 17.701 25.964 -7.113 -1.998 -1.404 H321 001 84
-001 H331 1H33 H 0 0 N N N 25.745 19.139 27.945 -7.704 0.061 -2.618 H331 001 85
-001 H341 1H34 H 0 0 N N N 27.906 18.794 29.182 -7.223 2.260 -1.619 H341 001 86
-001 H351 1H35 H 0 0 N N N 29.511 17.039 28.429 -6.154 2.399 0.595 H351 001 87
+DRG C4 C4 C 0 1 Y N N 25.540 30.363 12.390 -0.943 -0.167 2.381 C4 DRG 1
+DRG C14 C14 C 0 1 Y N N 24.480 29.461 12.106 -0.899 -0.190 1.002 C14 DRG 2
+DRG C5 C5 C 0 1 N N N 23.387 29.236 13.159 -2.139 -0.415 0.187 C5 DRG 3
+DRG C6 C6 C 0 1 N N N 22.248 28.270 12.843 -2.089 0.396 -1.104 C6 DRG 4
+DRG C11 C11 C 0 1 Y N N 22.237 27.561 11.485 -0.787 0.177 -1.826 C11 DRG 5
+DRG C7 C7 C 0 1 Y N N 21.178 26.674 11.202 -0.753 0.165 -3.206 C7 DRG 6
+DRG C8 C8 C 0 1 Y N N 21.132 26.005 9.962 0.447 -0.014 -3.869 C8 DRG 7
+DRG C9 C9 C 0 1 Y N N 22.152 26.223 9.008 1.621 -0.181 -3.158 C9 DRG 8
+DRG C10 C10 C 0 1 Y N N 23.222 27.107 9.273 1.598 -0.179 -1.777 C10 DRG 9
+DRG C12 C12 C 0 1 Y N N 23.278 27.787 10.518 0.393 -0.010 -1.106 C12 DRG 10
+DRG C13 C13 C 0 1 Y N N 24.439 28.777 10.850 0.336 -0.014 0.374 C13 DRG 11
+DRG N1 N1 N 0 1 Y N N 25.426 29.016 9.970 1.430 0.151 1.103 N1 DRG 12
+DRG N2 N2 N 0 1 Y N N 26.437 29.874 10.234 1.389 0.175 2.387 N2 DRG 13
+DRG C3 C3 C 0 1 Y N N 26.530 30.561 11.414 0.260 0.024 3.064 C3 DRG 14
+DRG N3 N3 N 0 1 N N N 27.542 31.402 11.633 0.273 0.062 4.454 N3 DRG 15
+DRG HC4 HC4 H 0 1 N N N 25.593 30.900 13.352 -1.874 -0.293 2.913 HC4 DRG 16
+DRG HC51 1HC5 H 0 0 N N N 22.954 30.223 13.445 -2.222 -1.474 -0.057 HC51 DRG 17
+DRG HC52 2HC5 H 0 0 N N N 23.868 28.925 14.116 -3.011 -0.112 0.768 HC52 DRG 18
+DRG HC61 1HC6 H 0 0 N N N 21.277 28.801 12.980 -2.913 0.092 -1.750 HC61 DRG 19
+DRG HC62 2HC6 H 0 0 N N N 22.192 27.503 13.650 -2.193 1.454 -0.866 HC62 DRG 20
+DRG HC7 HC7 H 0 1 N N N 20.386 26.504 11.950 -1.665 0.296 -3.768 HC7 DRG 21
+DRG HC8 HC8 H 0 1 N N N 20.302 25.314 9.739 0.467 -0.026 -4.949 HC8 DRG 22
+DRG HC9 HC9 H 0 1 N N N 22.112 25.695 8.041 2.556 -0.312 -3.682 HC9 DRG 23
+DRG H10C CH10 H 0 0 N N N 24.007 27.265 8.514 2.514 -0.307 -1.219 H10C DRG 24
+DRG HN31 1HN3 H 0 0 N N N 28.001 31.129 12.502 1.109 0.196 4.928 HN31 DRG 25
+DRG HN32 2HN3 H 0 0 N N N 28.261 31.546 10.924 -0.554 -0.039 4.949 HN32 DRG 26
# #
loop_
_chem_comp_bond.comp_id
@@ -250,96 +1389,34 @@ _chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
-001 C01 C02 DOUB Y N 1
-001 C01 C06 SING Y N 2
-001 C01 C10 SING N N 3
-001 C02 C03 SING Y N 4
-001 C02 H021 SING N N 5
-001 C03 C04 DOUB Y N 6
-001 C03 O03 SING N N 7
-001 C04 C05 SING Y N 8
-001 C04 O04 SING N N 9
-001 C05 C06 DOUB Y N 10
-001 C05 O05 SING N N 11
-001 C06 H061 SING N N 12
-001 O03 C07 SING N N 13
-001 C07 H071 SING N N 14
-001 C07 H072 SING N N 15
-001 C07 H073 SING N N 16
-001 O04 C08 SING N N 17
-001 C08 H081 SING N N 18
-001 C08 H082 SING N N 19
-001 C08 H083 SING N N 20
-001 O05 C09 SING N N 21
-001 C09 H091 SING N N 22
-001 C09 H092 SING N N 23
-001 C09 H093 SING N N 24
-001 C10 F10 SING N N 25
-001 C10 F11 SING N N 26
-001 C10 C11 SING N N 27
-001 C11 O11 DOUB N N 28
-001 C11 N12 SING N N 29
-001 N12 C12 SING N N 30
-001 N12 C16 SING N N 31
-001 C12 C13 SING N N 32
-001 C12 H121 SING N N 33
-001 C12 H122 SING N N 34
-001 C13 C14 SING N N 35
-001 C13 H131 SING N N 36
-001 C13 H132 SING N N 37
-001 C14 C15 SING N N 38
-001 C14 H141 SING N N 39
-001 C14 H142 SING N N 40
-001 C15 C16 SING N N 41
-001 C15 H151 SING N N 42
-001 C15 H152 SING N N 43
-001 C16 C17 SING N N 44
-001 C16 H161 SING N N 45
-001 C17 O17 DOUB N N 46
-001 C17 O18 SING N N 47
-001 O18 C18 SING N N 48
-001 C18 C19 SING N N 49
-001 C18 C27 SING N N 50
-001 C18 H181 SING N N 51
-001 C19 C20 SING N N 52
-001 C19 H191 SING N N 53
-001 C19 H192 SING N N 54
-001 C20 C21 SING N N 55
-001 C20 H201 SING N N 56
-001 C20 H202 SING N N 57
-001 C21 C22 SING N N 58
-001 C21 H211 SING N N 59
-001 C21 H212 SING N N 60
-001 C22 C23 DOUB Y N 61
-001 C22 C26 SING Y N 62
-001 C23 N23 SING Y N 63
-001 C23 H231 SING N N 64
-001 N23 C24 DOUB Y N 65
-001 C24 C25 SING Y N 66
-001 C24 H241 SING N N 67
-001 C25 C26 DOUB Y N 68
-001 C25 H251 SING N N 69
-001 C26 H261 SING N N 70
-001 C27 C28 SING N N 71
-001 C27 H271 SING N N 72
-001 C27 H272 SING N N 73
-001 C28 C29 SING N N 74
-001 C28 H281 SING N N 75
-001 C28 H282 SING N N 76
-001 C29 C30 SING N N 77
-001 C29 H291 SING N N 78
-001 C29 H292 SING N N 79
-001 C30 C31 DOUB Y N 80
-001 C30 C35 SING Y N 81
-001 C31 C32 SING Y N 82
-001 C31 H311 SING N N 83
-001 C32 C33 DOUB Y N 84
-001 C32 H321 SING N N 85
-001 C33 C34 SING Y N 86
-001 C33 H331 SING N N 87
-001 C34 C35 DOUB Y N 88
-001 C34 H341 SING N N 89
-001 C35 H351 SING N N 90
+DRG C4 C14 DOUB Y N 1
+DRG C4 C3 SING Y N 2
+DRG C4 HC4 SING N N 3
+DRG C14 C5 SING N N 4
+DRG C14 C13 SING Y N 5
+DRG C5 C6 SING N N 6
+DRG C5 HC51 SING N N 7
+DRG C5 HC52 SING N N 8
+DRG C6 C11 SING N N 9
+DRG C6 HC61 SING N N 10
+DRG C6 HC62 SING N N 11
+DRG C11 C7 DOUB Y N 12
+DRG C11 C12 SING Y N 13
+DRG C7 C8 SING Y N 14
+DRG C7 HC7 SING N N 15
+DRG C8 C9 DOUB Y N 16
+DRG C8 HC8 SING N N 17
+DRG C9 C10 SING Y N 18
+DRG C9 HC9 SING N N 19
+DRG C10 C12 DOUB Y N 20
+DRG C10 H10C SING N N 21
+DRG C12 C13 SING Y N 22
+DRG C13 N1 DOUB Y N 23
+DRG N1 N2 SING Y N 24
+DRG N2 C3 DOUB Y N 25
+DRG C3 N3 SING N N 26
+DRG N3 HN31 SING N N 27
+DRG N3 HN32 SING N N 28
# #
loop_
_pdbx_chem_comp_descriptor.comp_id
@@ -347,13 +1424,13 @@ _pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
-001 SMILES ACDLabs 10.04 "O=C(N3C(C(=O)OC(CCCc1ccccc1)CCCc2cccnc2)CCCC3)C(F)(F)c4cc(OC)c(OC)c(OC)c4"
-001 SMILES_CANONICAL CACTVS 3.341 "COc1cc(cc(OC)c1OC)C(F)(F)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCc3ccccc3)CCCc4cccnc4"
-001 SMILES CACTVS 3.341 "COc1cc(cc(OC)c1OC)C(F)(F)C(=O)N2CCCC[CH]2C(=O)O[CH](CCCc3ccccc3)CCCc4cccnc4"
-001 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1cc(cc(c1OC)OC)C(C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCc3ccccc3)CCCc4cccnc4)(F)F"
-001 SMILES "OpenEye OEToolkits" 1.5.0 "COc1cc(cc(c1OC)OC)C(C(=O)N2CCCCC2C(=O)OC(CCCc3ccccc3)CCCc4cccnc4)(F)F"
-001 InChI InChI 1.03 "InChI=1S/C35H42F2N2O6/c1-42-30-22-27(23-31(43-2)32(30)44-3)35(36,37)34(41)39-21-8-7-19-29(39)33(40)45-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-38-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3/t28-,29-/m0/s1"
-001 InChIKey InChI 1.03 NBYCDVVSYOMFMS-VMPREFPWSA-N
+DRG SMILES ACDLabs 10.04 "n1nc(N)cc3c1c2ccccc2CC3"
+DRG SMILES_CANONICAL CACTVS 3.341 Nc1cc2CCc3ccccc3c2nn1
+DRG SMILES CACTVS 3.341 Nc1cc2CCc3ccccc3c2nn1
+DRG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc-2c(c1)CCc3c2nnc(c3)N"
+DRG SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc-2c(c1)CCc3c2nnc(c3)N"
+DRG InChI InChI 1.03 "InChI=1S/C12H11N3/c13-11-7-9-6-5-8-3-1-2-4-10(8)12(9)15-14-11/h1-4,7H,5-6H2,(H2,13,14)"
+DRG InChIKey InChI 1.03 QKVREUJWFZJEJK-UHFFFAOYSA-N
# #
loop_
_pdbx_chem_comp_identifier.comp_id
@@ -361,248 +1438,402 @@ _pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
-001 "SYSTEMATIC NAME" ACDLabs 10.04 "(1S)-4-phenyl-1-(3-pyridin-3-ylpropyl)butyl (2S)-1-[difluoro(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate"
-001 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(4S)-1-phenyl-7-pyridin-3-yl-heptan-4-yl] (2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate"
+DRG "SYSTEMATIC NAME" ACDLabs 10.04 "5,6-dihydrobenzo[h]cinnolin-3-amine"
+DRG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5,6-dihydrobenzo[h]cinnolin-3-amine"
# #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
-001 "Create component" 2001-11-06 RCSB
-001 "Modify descriptor" 2011-06-04 RCSB
-001 "Modify synonyms" 2020-06-05 PDBE
-#
-_pdbx_chem_comp_synonyms.ordinal 1
-_pdbx_chem_comp_synonyms.comp_id 001
-_pdbx_chem_comp_synonyms.name FKB-001
-_pdbx_chem_comp_synonyms.provenance ?
-_pdbx_chem_comp_synonyms.type ?
+DRG "Create component" 2003-04-24 RCSB
+DRG "Modify aromatic_flag" 2011-06-04 RCSB
+DRG "Modify descriptor" 2011-06-04 RCSB
+DRG "Other modification" 2021-10-22 RCSB
##
-data_hello
-#
-_chem_comp.id hello
-_chem_comp.name "N-[(2R)-2-BENZYL-4-(HYDROXYAMINO)-4-OXOBUTANOYL]-L-ISOLEUCYL-L-LEUCINE"
-_chem_comp.type NON-POLYMER
-_chem_comp.pdbx_type HETAIN
-_chem_comp.formula "C23 H35 N3 O6"
-_chem_comp.mon_nstd_parent_comp_id ?
-_chem_comp.pdbx_synonyms ?
-_chem_comp.pdbx_formal_charge 0
-_chem_comp.pdbx_initial_date 2006-02-02
-_chem_comp.pdbx_modified_date 2011-06-04
-_chem_comp.pdbx_ambiguous_flag ?
-_chem_comp.pdbx_release_status REL
-_chem_comp.pdbx_replaced_by ?
-_chem_comp.pdbx_replaces ?
-_chem_comp.formula_weight 449.541
-_chem_comp.one_letter_code ?
-_chem_comp.three_letter_code ABC
-_chem_comp.pdbx_model_coordinates_details ?
-_chem_comp.pdbx_model_coordinates_missing_flag N
-_chem_comp.pdbx_ideal_coordinates_details ?
-_chem_comp.pdbx_ideal_coordinates_missing_flag N
-_chem_comp.pdbx_model_coordinates_db_code 2FV9
-_chem_comp.pdbx_subcomponent_list ?
-_chem_comp.pdbx_processing_site RCSB
-#
-loop_
-_chem_comp_atom.comp_id
-_chem_comp_atom.atom_id
-_chem_comp_atom.alt_atom_id
-_chem_comp_atom.type_symbol
-_chem_comp_atom.charge
-_chem_comp_atom.pdbx_align
-_chem_comp_atom.pdbx_aromatic_flag
-_chem_comp_atom.pdbx_leaving_atom_flag
-_chem_comp_atom.pdbx_stereo_config
-_chem_comp_atom.model_Cartn_x
-_chem_comp_atom.model_Cartn_y
-_chem_comp_atom.model_Cartn_z
-_chem_comp_atom.pdbx_model_Cartn_x_ideal
-_chem_comp_atom.pdbx_model_Cartn_y_ideal
-_chem_comp_atom.pdbx_model_Cartn_z_ideal
-_chem_comp_atom.pdbx_component_atom_id
-_chem_comp_atom.pdbx_component_comp_id
-_chem_comp_atom.pdbx_ordinal
-hello C1 C1 C 0 1 N N S 46.822 28.736 39.606 -1.036 0.293 0.447 C1 hello 1
-hello C2 C2 C 0 1 N N S 47.362 28.034 38.343 -1.041 1.804 0.685 C2 hello 2
-hello C3 C3 C 0 1 N N N 47.592 29.054 37.227 -2.288 2.191 1.482 C3 hello 3
-hello C4 C4 C 0 1 N N N 48.413 28.490 36.077 -2.201 1.595 2.888 C4 hello 4
-hello C5 C5 C 0 1 N N N 47.164 31.038 40.170 1.298 -0.400 0.528 C5 hello 5
-hello C6 C6 C 0 1 N N N 46.616 27.699 40.714 -2.203 -0.081 -0.431 C6 hello 6
-hello C7 C7 C 0 1 N N S 45.033 26.134 41.646 -4.574 -0.548 -0.745 C7 hello 7
-hello C8 C8 C 0 1 N N N 44.110 26.453 42.830 -5.705 -1.025 0.168 C8 hello 8
-hello C9 C9 C 0 1 N N N 49.255 34.145 39.314 3.102 1.743 -0.050 C9 hello 9
-hello C10 C10 C 0 1 N N N 48.267 33.014 39.174 3.051 0.539 -0.954 C10 hello 10
-hello C11 C11 C 0 1 N N N 44.371 25.081 40.768 -5.072 0.577 -1.616 C11 hello 11
-hello C12 C12 C 0 1 N N N 46.362 26.955 37.909 -1.048 2.533 -0.660 C12 hello 12
-hello N3 N3 N 0 1 N N N 47.721 29.826 39.993 0.214 -0.094 -0.212 N3 hello 13
-hello O6 O6 O 0 1 N N N 47.572 27.258 41.353 -2.016 -0.388 -1.589 O6 hello 14
-hello O1 O1 O 0 1 N N N 44.776 23.902 40.843 -4.546 1.663 -1.559 O1 hello 15
-hello O2 O2 O 0 1 N N N 49.764 36.278 39.767 3.491 4.079 0.300 O2 hello 16
-hello C13 C13 C 0 1 N N N 44.829 27.070 44.037 -5.227 -2.228 0.984 C13 hello 17
-hello C20 C20 C 0 1 N N N 46.070 26.260 44.416 -6.295 -2.601 2.015 C20 hello 18
-hello C21 C21 C 0 1 N N N 43.884 27.145 45.240 -4.984 -3.415 0.050 C21 hello 19
-hello N1 N1 N 0 1 N N N 48.758 35.374 39.517 3.443 2.947 -0.549 N1 hello 20
-hello O3 O3 O 0 1 N N N 50.462 33.928 39.241 2.836 1.629 1.128 O3 hello 21
-hello C22 C22 C 0 1 N N R 48.164 32.160 40.439 2.615 -0.686 -0.148 C22 hello 22
-hello C23 C23 C 0 1 N N N 47.734 32.989 41.662 3.673 -1.004 0.911 C23 hello 23
-hello O4 O4 O 0 1 N N N 45.963 31.279 40.109 1.215 -0.446 1.737 O4 hello 24
-hello N2 N2 N 0 1 N N N 45.328 27.357 40.908 -3.454 -0.074 0.071 N2 hello 25
-hello O5 O5 O 0 1 N N N 43.450 25.442 40.002 -6.101 0.373 -2.453 O5 hello 26
-hello C14 C14 C 0 1 Y N N 47.872 32.180 42.937 4.945 -1.443 0.233 C14 hello 27
-hello C15 C15 C 0 1 Y N N 49.078 32.236 43.691 5.955 -0.528 0.000 C15 hello 28
-hello C16 C16 C 0 1 Y N N 49.197 31.509 44.911 7.122 -0.931 -0.622 C16 hello 29
-hello C17 C17 C 0 1 Y N N 48.108 30.717 45.376 7.280 -2.248 -1.010 C17 hello 30
-hello C18 C18 C 0 1 Y N N 46.912 30.633 44.610 6.270 -3.163 -0.776 C18 hello 31
-hello C19 C19 C 0 1 Y N N 46.792 31.365 43.390 5.105 -2.761 -0.151 C19 hello 32
-hello H1 H1 H 0 1 N N N 45.842 29.195 39.406 -1.120 -0.226 1.402 H1 hello 33
-hello H2 H2 H 0 1 N N N 48.329 27.559 38.563 -0.150 2.086 1.246 H2 hello 34
-hello H31 1H3 H 0 1 N N N 48.153 29.898 37.656 -3.175 1.805 0.978 H31 hello 35
-hello H32 2H3 H 0 1 N N N 46.613 29.366 36.835 -2.353 3.277 1.551 H32 hello 36
-hello H41 1H4 H 0 1 N N N 48.839 27.520 36.372 -3.041 1.949 3.486 H41 hello 37
-hello H42 2H4 H 0 1 N N N 49.226 29.188 35.830 -2.233 0.507 2.825 H42 hello 38
-hello H43 3H4 H 0 1 N N N 47.767 28.354 35.197 -1.267 1.905 3.356 H43 hello 39
-hello H7 H7 H 0 1 N N N 45.990 25.727 42.003 -4.241 -1.373 -1.374 H7 hello 40
-hello H81 1H8 H 0 1 N N N 43.681 25.498 43.167 -5.992 -0.219 0.843 H81 hello 41
-hello H82 2H8 H 0 1 N N N 43.351 27.170 42.485 -6.563 -1.315 -0.438 H82 hello 42
-hello H101 1H10 H 0 0 N N N 48.618 32.363 38.359 4.039 0.361 -1.379 H101 hello 43
-hello H102 2H10 H 0 0 N N N 47.276 33.442 38.963 2.337 0.718 -1.758 H102 hello 44
-hello H121 1H12 H 0 0 N N N 45.442 27.047 38.505 -0.961 3.606 -0.493 H121 hello 45
-hello H122 2H12 H 0 0 N N N 46.804 25.960 38.068 -0.208 2.189 -1.264 H122 hello 46
-hello H123 3H12 H 0 0 N N N 46.123 27.084 36.843 -1.981 2.321 -1.182 H123 hello 47
-hello HN3 HN3 H 0 1 N N N 48.702 29.676 40.120 0.261 -0.130 -1.180 HN3 hello 48
-hello HO2 HO2 H 0 1 N N N 50.212 36.486 38.956 3.753 4.830 -0.249 HO2 hello 49
-hello H13 H13 H 0 1 N N N 45.144 28.085 43.753 -4.300 -1.974 1.497 H13 hello 50
-hello H201 1H20 H 0 0 N N N 45.761 25.304 44.864 -5.994 -3.509 2.537 H201 hello 51
-hello H202 2H20 H 0 0 N N N 46.671 26.828 45.142 -6.406 -1.789 2.733 H202 hello 52
-hello H203 3H20 H 0 0 N N N 46.671 26.066 43.515 -7.245 -2.770 1.509 H203 hello 53
-hello H211 1H21 H 0 0 N N N 43.223 26.266 45.242 -4.224 -3.149 -0.685 H211 hello 54
-hello H212 2H21 H 0 0 N N N 43.277 28.060 45.173 -4.644 -4.272 0.631 H212 hello 55
-hello H213 3H21 H 0 0 N N N 44.473 27.163 46.169 -5.911 -3.669 -0.463 H213 hello 56
-hello HN1 HN1 H 0 1 N N N 47.785 35.603 39.490 3.656 3.039 -1.491 HN1 hello 57
-hello H22 H22 H 0 1 N N N 49.155 31.746 40.677 2.502 -1.540 -0.816 H22 hello 58
-hello H231 1H23 H 0 0 N N N 46.680 33.278 41.540 3.868 -0.113 1.508 H231 hello 59
-hello H232 2H23 H 0 0 N N N 48.373 33.882 41.733 3.311 -1.803 1.558 H232 hello 60
-hello HN2 HN2 H 0 1 N N N 44.589 27.930 40.553 -3.612 0.245 0.974 HN2 hello 61
-hello HO5 HO5 H 0 1 N N N 43.132 24.692 39.513 -6.421 1.094 -3.012 HO5 hello 62
-hello H15 H15 H 0 1 N N N 49.906 32.832 43.337 5.832 0.501 0.303 H15 hello 63
-hello H16 H16 H 0 1 N N N 50.112 31.558 45.483 7.911 -0.216 -0.804 H16 hello 64
-hello H17 H17 H 0 1 N N N 48.190 30.180 46.310 8.191 -2.563 -1.496 H17 hello 65
-hello H18 H18 H 0 1 N N N 46.095 30.015 44.951 6.393 -4.192 -1.080 H18 hello 66
-hello H19 H19 H 0 1 N N N 45.883 31.302 42.810 4.316 -3.476 0.032 H19 hello 67
-#
-loop_
-_chem_comp_bond.comp_id
-_chem_comp_bond.atom_id_1
-_chem_comp_bond.atom_id_2
-_chem_comp_bond.value_order
-_chem_comp_bond.pdbx_aromatic_flag
-_chem_comp_bond.pdbx_stereo_config
-_chem_comp_bond.pdbx_ordinal
-hello C1 C2 SING N N 1
-hello C1 C6 SING N N 2
-hello C1 N3 SING N N 3
-hello C1 H1 SING N N 4
-hello C2 C3 SING N N 5
-hello C2 C12 SING N N 6
-hello C2 H2 SING N N 7
-hello C3 C4 SING N N 8
-hello C3 H31 SING N N 9
-hello C3 H32 SING N N 10
-hello C4 H41 SING N N 11
-hello C4 H42 SING N N 12
-hello C4 H43 SING N N 13
-hello C5 N3 SING N N 14
-hello C5 C22 SING N N 15
-hello C5 O4 DOUB N N 16
-hello C6 O6 DOUB N N 17
-hello C6 N2 SING N N 18
-hello C7 C8 SING N N 19
-hello C7 C11 SING N N 20
-hello C7 N2 SING N N 21
-hello C7 H7 SING N N 22
-hello C8 C13 SING N N 23
-hello C8 H81 SING N N 24
-hello C8 H82 SING N N 25
-hello C9 C10 SING N N 26
-hello C9 N1 SING N N 27
-hello C9 O3 DOUB N N 28
-hello C10 C22 SING N N 29
-hello C10 H101 SING N N 30
-hello C10 H102 SING N N 31
-hello C11 O1 DOUB N N 32
-hello C11 O5 SING N N 33
-hello C12 H121 SING N N 34
-hello C12 H122 SING N N 35
-hello C12 H123 SING N N 36
-hello N3 HN3 SING N N 37
-hello O2 N1 SING N N 38
-hello O2 HO2 SING N N 39
-hello C13 C20 SING N N 40
-hello C13 C21 SING N N 41
-hello C13 H13 SING N N 42
-hello C20 H201 SING N N 43
-hello C20 H202 SING N N 44
-hello C20 H203 SING N N 45
-hello C21 H211 SING N N 46
-hello C21 H212 SING N N 47
-hello C21 H213 SING N N 48
-hello N1 HN1 SING N N 49
-hello C22 C23 SING N N 50
-hello C22 H22 SING N N 51
-hello C23 C14 SING N N 52
-hello C23 H231 SING N N 53
-hello C23 H232 SING N N 54
-hello N2 HN2 SING N N 55
-hello O5 HO5 SING N N 56
-hello C14 C15 DOUB Y N 57
-hello C14 C19 SING Y N 58
-hello C15 C16 SING Y N 59
-hello C15 H15 SING N N 60
-hello C16 C17 DOUB Y N 61
-hello C16 H16 SING N N 62
-hello C17 C18 SING Y N 63
-hello C17 H17 SING N N 64
-hello C18 C19 DOUB Y N 65
-hello C18 H18 SING N N 66
-hello C19 H19 SING N N 67
-#
-loop_
-_pdbx_chem_comp_descriptor.comp_id
-_pdbx_chem_comp_descriptor.type
-_pdbx_chem_comp_descriptor.program
-_pdbx_chem_comp_descriptor.program_version
-_pdbx_chem_comp_descriptor.descriptor
-hello SMILES ACDLabs 10.04 "O=C(O)C(NC(=O)C(NC(=O)C(Cc1ccccc1)CC(=O)NO)C(C)CC)CC(C)C"
-hello SMILES_CANONICAL CACTVS 3.341 "CC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(O)=O"
-hello SMILES CACTVS 3.341 "CC[CH](C)[CH](NC(=O)[CH](CC(=O)NO)Cc1ccccc1)C(=O)N[CH](CC(C)C)C(O)=O"
-hello SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](Cc1ccccc1)CC(=O)NO"
-hello SMILES "OpenEye OEToolkits" 1.5.0 "CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(Cc1ccccc1)CC(=O)NO"
-hello InChI InChI 1.03
-"InChI=1S/C23H35N3O6/c1-5-15(4)20(22(29)24-18(23(30)31)11-14(2)3)25-21(28)17(13-19(27)26-32)12-16-9-7-6-8-10-16/h6-10,14-15,17-18,20,32H,5,11-13H2,1-4H3,(H,24,29)(H,25,28)(H,26,27)(H,30,31)/t15-,17+,18-,20-/m0/s1"
-hello InChIKey InChI 1.03 MWZOULASPWUGJJ-NFBUACBFSA-N
-#
-loop_
-_pdbx_chem_comp_identifier.comp_id
-_pdbx_chem_comp_identifier.type
-_pdbx_chem_comp_identifier.program
-_pdbx_chem_comp_identifier.program_version
-_pdbx_chem_comp_identifier.identifier
-hello "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]-L-isoleucyl-L-leucine"
-hello "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[(2S,3S)-2-[[(2R)-4-(hydroxyamino)-4-oxo-2-(phenylmethyl)butanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoic acid"
-#
-loop_
-_pdbx_chem_comp_audit.comp_id
-_pdbx_chem_comp_audit.action_type
-_pdbx_chem_comp_audit.date
-_pdbx_chem_comp_audit.processing_site
-hello "Create component" 2006-02-02 RCSB
-hello "Modify descriptor" 2011-06-04 RCSB
+data_INH
+#
+_chem_comp.id INH
+_chem_comp.name "N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)GLYCYL-L-ARGININE-N-PHENYLAMIDE"
+_chem_comp.type NON-POLYMER
+_chem_comp.pdbx_type HETAIN
+_chem_comp.formula "C25 H35 N6 O4"
+_chem_comp.mon_nstd_parent_comp_id ?
+_chem_comp.pdbx_synonyms ?
+_chem_comp.pdbx_formal_charge 1
+_chem_comp.pdbx_initial_date 1999-07-08
+_chem_comp.pdbx_modified_date 2023-09-18
+_chem_comp.pdbx_ambiguous_flag N
+_chem_comp.pdbx_release_status REL
+_chem_comp.pdbx_replaced_by ?
+_chem_comp.pdbx_replaces ?
+_chem_comp.formula_weight 483.583
+_chem_comp.one_letter_code ?
+_chem_comp.three_letter_code ?
+_chem_comp.pdbx_model_coordinates_details ?
+_chem_comp.pdbx_model_coordinates_missing_flag N
+_chem_comp.pdbx_ideal_coordinates_details Corina
+_chem_comp.pdbx_ideal_coordinates_missing_flag N
+_chem_comp.pdbx_model_coordinates_db_code ?
+_chem_comp.pdbx_subcomponent_list ?
+_chem_comp.pdbx_processing_site EBI
+#
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+INH C1 C1 C 0 1 N N N -20.881 92.757 80.045 -2.105 4.342 -0.929 C1 INH 1
+INH C2 C2 C 0 1 N N R -20.674 91.761 81.203 -1.691 3.182 -1.837 C2 INH 2
+INH C3 C3 C 0 1 N N N -21.449 92.193 82.446 -2.119 3.475 -3.252 C3 INH 3
+INH O4 O4 O 0 1 N N N -22.571 92.688 82.278 -2.883 2.729 -3.819 O4 INH 4
+INH O5 O5 O 0 1 N N N -20.968 92.052 83.600 -1.652 4.563 -3.883 O5 INH 5
+INH N6 N6 N 0 1 N N N -19.218 91.552 81.401 -2.336 1.945 -1.376 N6 INH 6
+INH C7 C7 C 0 1 N N S -18.483 92.761 81.796 -1.602 1.359 -0.247 C7 INH 7
+INH C8 C8 C 0 1 N N N -17.601 92.447 83.016 -2.526 0.417 0.528 C8 INH 8
+INH C9 C9 C 0 1 N N N -16.697 93.599 83.431 -3.654 1.226 1.173 C9 INH 9
+INH C10 C10 C 0 1 Y N N -15.946 93.459 84.717 -4.564 0.299 1.936 C10 INH 10
+INH C11 C11 C 0 1 Y N N -16.108 94.399 85.732 -4.313 0.025 3.267 C11 INH 11
+INH C12 C12 C 0 1 Y N N -15.404 94.298 86.913 -5.148 -0.826 3.967 C12 INH 12
+INH C13 C13 C 0 1 Y N N -14.520 93.253 87.100 -6.235 -1.401 3.336 C13 INH 13
+INH C14 C14 C 0 1 Y N N -14.343 92.304 86.099 -6.487 -1.126 2.006 C14 INH 14
+INH C15 C15 C 0 1 Y N N -15.057 92.412 84.913 -5.654 -0.272 1.306 C15 INH 15
+INH C16 C16 C 0 1 N N N -17.612 93.192 80.625 -0.417 0.585 -0.765 C16 INH 16
+INH O17 O17 O 0 1 N N N -17.052 92.348 79.924 -0.359 0.278 -1.937 O17 INH 17
+INH N18 N18 N 0 1 N N N -17.509 94.499 80.414 0.577 0.233 0.074 N18 INH 18
+INH C19 C19 C 0 1 N N S -16.688 95.026 79.334 1.729 -0.519 -0.430 C19 INH 19
+INH C20 C20 C 0 1 N N N -17.325 96.250 78.724 2.938 -0.265 0.472 C20 INH 20
+INH C21 C21 C 0 1 N N N -18.708 96.066 78.230 3.344 1.207 0.377 C21 INH 21
+INH C22 C22 C 0 1 N N N -19.118 97.393 77.724 4.553 1.462 1.279 C22 INH 22
+INH N23 N23 N 0 1 N N N -20.480 97.426 77.232 4.942 2.872 1.188 N23 INH 23
+INH C24 C24 C 0 1 N N N -21.206 98.543 77.200 6.005 3.336 1.912 C24 INH 24
+INH N25 N25 N 0 1 N N N -22.451 98.522 76.726 6.688 2.507 2.700 N25 INH 25
+INH N26 N26 N 1 1 N N N -20.681 99.684 77.654 6.358 4.618 1.830 N26 INH 26
+INH C27 C27 C 0 1 N N N -15.318 95.441 79.841 1.405 -1.991 -0.433 C27 INH 27
+INH O28 O28 O 0 1 N N N -15.185 95.880 80.981 0.319 -2.374 -0.051 O28 INH 28
+INH N29 N29 N 0 1 N N N -14.338 95.406 78.936 2.322 -2.882 -0.859 N29 INH 29
+INH C30 C30 C 0 1 Y N N -13.010 95.709 79.052 1.989 -4.238 -0.954 C30 INH 30
+INH C31 C31 C 0 1 Y N N -12.143 95.253 78.065 0.702 -4.615 -1.313 C31 INH 31
+INH C32 C32 C 0 1 Y N N -10.766 95.494 78.153 0.376 -5.953 -1.406 C32 INH 32
+INH C33 C33 C 0 1 Y N N -10.257 96.196 79.229 1.331 -6.919 -1.142 C33 INH 33
+INH C34 C34 C 0 1 Y N N -11.110 96.660 80.216 2.614 -6.547 -0.785 C34 INH 34
+INH C35 C35 C 0 1 Y N N -12.484 96.415 80.123 2.947 -5.209 -0.696 C35 INH 35
+INH H36 H36 H 0 1 N N N -20.930 93.780 80.445 -1.874 4.093 0.107 H36 INH 36
+INH H37 H37 H 0 1 N N N -20.040 92.679 79.340 -1.559 5.241 -1.216 H37 INH 37
+INH H38 H38 H 0 1 N N N -21.820 92.522 79.523 -3.175 4.519 -1.031 H38 INH 38
+INH H39 H39 H 0 1 N N N -21.098 90.776 80.958 -0.608 3.062 -1.803 H39 INH 39
+INH HO5 HO5 H 0 1 N N N -21.588 92.374 84.244 -1.955 4.709 -4.790 HO5 INH 40
+INH H40 H40 H 0 1 N N N -19.101 90.871 82.124 -3.301 2.109 -1.134 H40 INH 41
+INH H41 H41 H 0 1 N N N -19.183 93.567 82.062 -1.256 2.153 0.414 H41 INH 42
+INH H42 H42 H 0 1 N N N -18.262 92.210 83.863 -2.952 -0.318 -0.155 H42 INH 43
+INH H43 H43 H 0 1 N N N -16.948 91.608 82.735 -1.957 -0.094 1.304 H43 INH 44
+INH H44 H44 H 0 1 N N N -15.947 93.720 82.635 -3.229 1.962 1.856 H44 INH 45
+INH H45 H45 H 0 1 N N N -17.375 94.451 83.588 -4.224 1.738 0.397 H45 INH 46
+INH H46 H46 H 0 1 N N N -16.796 95.220 85.592 -3.464 0.475 3.760 H46 INH 47
+INH H47 H47 H 0 1 N N N -15.543 95.034 87.691 -4.951 -1.041 5.007 H47 INH 48
+INH H48 H48 H 0 1 N N N -13.966 93.173 88.024 -6.887 -2.066 3.883 H48 INH 49
+INH H49 H49 H 0 1 N N N -13.653 91.486 86.244 -7.336 -1.576 1.513 H49 INH 50
+INH H50 H50 H 0 1 N N N -14.919 91.674 84.136 -5.853 -0.054 0.268 H50 INH 51
+INH H51 H51 H 0 1 N N N -18.005 95.133 81.008 0.530 0.478 1.011 H51 INH 52
+INH H52 H52 H 0 1 N N N -16.594 94.223 78.588 1.958 -0.196 -1.446 H52 INH 53
+INH H53 H53 H 0 1 N N N -17.350 97.031 79.498 2.680 -0.505 1.503 H53 INH 54
+INH H54 H54 H 0 1 N N N -16.717 96.506 77.844 3.770 -0.892 0.150 H54 INH 55
+INH H55 H55 H 0 1 N N N -18.742 95.312 77.429 3.602 1.448 -0.654 H55 INH 56
+INH H56 H56 H 0 1 N N N -19.381 95.704 79.021 2.512 1.835 0.699 H56 INH 57
+INH H57 H57 H 0 1 N N N -19.034 98.116 78.549 4.295 1.222 2.310 H57 INH 58
+INH H58 H58 H 0 1 N N N -18.459 97.638 76.878 5.385 0.835 0.957 H58 INH 59
+INH H59 H59 H 0 1 N N N -20.892 96.576 76.903 4.444 3.476 0.615 H59 INH 60
+INH H60 H60 H 0 1 N N N -22.860 99.434 76.769 6.431 1.573 2.759 H60 INH 61
+INH H61 H61 H 0 1 N N N -22.913 97.707 76.376 7.442 2.836 3.213 H61 INH 62
+INH H62 H62 H 0 1 N N N -19.746 99.538 77.977 7.112 4.947 2.343 H62 INH 63
+INH H63 H63 H 0 1 N N N -21.157 100.563 77.669 5.861 5.222 1.257 H63 INH 64
+INH H64 H64 H 0 1 N N N -14.621 95.110 78.024 3.213 -2.583 -1.100 H64 INH 65
+INH H65 H65 H 0 1 N N N -12.536 94.706 77.220 -0.045 -3.861 -1.518 H65 INH 66
+INH H66 H66 H 0 1 N N N -10.103 95.132 77.381 -0.625 -6.247 -1.684 H66 INH 67
+INH H67 H67 H 0 1 N N N -9.196 96.382 79.300 1.074 -7.965 -1.215 H67 INH 68
+INH H68 H68 H 0 1 N N N -10.715 97.211 81.057 3.357 -7.303 -0.579 H68 INH 69
+INH H69 H69 H 0 1 N N N -13.144 96.781 80.896 3.951 -4.920 -0.422 H69 INH 70
+#
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+INH C1 C2 SING N N 1
+INH C1 H36 SING N N 2
+INH C1 H37 SING N N 3
+INH C1 H38 SING N N 4
+INH C2 C3 SING N N 5
+INH C2 N6 SING N N 6
+INH C2 H39 SING N N 7
+INH C3 O4 DOUB N N 8
+INH C3 O5 SING N N 9
+INH O5 HO5 SING N N 10
+INH N6 C7 SING N N 11
+INH N6 H40 SING N N 12
+INH C7 C8 SING N N 13
+INH C7 C16 SING N N 14
+INH C7 H41 SING N N 15
+INH C8 C9 SING N N 16
+INH C8 H42 SING N N 17
+INH C8 H43 SING N N 18
+INH C9 C10 SING N N 19
+INH C9 H44 SING N N 20
+INH C9 H45 SING N N 21
+INH C10 C11 DOUB Y N 22
+INH C10 C15 SING Y N 23
+INH C11 C12 SING Y N 24
+INH C11 H46 SING N N 25
+INH C12 C13 DOUB Y N 26
+INH C12 H47 SING N N 27
+INH C13 C14 SING Y N 28
+INH C13 H48 SING N N 29
+INH C14 C15 DOUB Y N 30
+INH C14 H49 SING N N 31
+INH C15 H50 SING N N 32
+INH C16 O17 DOUB N N 33
+INH C16 N18 SING N N 34
+INH N18 C19 SING N N 35
+INH N18 H51 SING N N 36
+INH C19 C20 SING N N 37
+INH C19 C27 SING N N 38
+INH C19 H52 SING N N 39
+INH C20 C21 SING N N 40
+INH C20 H53 SING N N 41
+INH C20 H54 SING N N 42
+INH C21 C22 SING N N 43
+INH C21 H55 SING N N 44
+INH C21 H56 SING N N 45
+INH C22 N23 SING N N 46
+INH C22 H57 SING N N 47
+INH C22 H58 SING N N 48
+INH N23 C24 SING N N 49
+INH N23 H59 SING N N 50
+INH C24 N25 SING N N 51
+INH C24 N26 DOUB N N 52
+INH N25 H60 SING N N 53
+INH N25 H61 SING N N 54
+INH N26 H62 SING N N 55
+INH N26 H63 SING N N 56
+INH C27 O28 DOUB N N 57
+INH C27 N29 SING N N 58
+INH N29 C30 SING N N 59
+INH N29 H64 SING N N 60
+INH C30 C31 DOUB Y N 61
+INH C30 C35 SING Y N 62
+INH C31 C32 SING Y N 63
+INH C31 H65 SING N N 64
+INH C32 C33 DOUB Y N 65
+INH C32 H66 SING N N 66
+INH C33 C34 SING Y N 67
+INH C33 H67 SING N N 68
+INH C34 C35 DOUB Y N 69
+INH C34 H68 SING N N 70
+INH C35 H69 SING N N 71
+#
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+INH SMILES ACDLabs 10.04 "O=C(Nc1ccccc1)C(NC(=O)C(NC(C(=O)O)C)CCc2ccccc2)CCCNC(=[NH2+])\N"
+INH SMILES_CANONICAL CACTVS 3.341 "C[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Nc2ccccc2)C(O)=O"
+INH SMILES CACTVS 3.341 "C[CH](N[CH](CCc1ccccc1)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)Nc2ccccc2)C(O)=O"
+INH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](C(=O)O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)Nc2ccccc2"
+INH SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(=O)O)NC(CCc1ccccc1)C(=O)NC(CCCNC(=[NH2+])N)C(=O)Nc2ccccc2"
+INH InChI InChI 1.03 "InChI=1S/C25H34N6O4/c1-17(24(34)35)29-21(15-14-18-9-4-2-5-10-18)23(33)31-20(13-8-16-28-25(26)27)22(32)30-19-11-6-3-7-12-19/h2-7,9-12,17,20-21,29H,8,13-16H2,1H3,(H,30,32)(H,31,33)(H,34,35)(H4,26,27,28)/p+1/t17-,20+,21+/m1/s1"
+INH InChIKey InChI 1.03 HDGWGGCPTVXRNA-QMMLZNLJSA-O
+#
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+INH "SYSTEMATIC NAME" ACDLabs 10.04 "amino{[(4S)-4-{[(2S)-2-{[(1R)-1-carboxyethyl]amino}-4-phenylbutanoyl]amino}-5-oxo-5-(phenylamino)pentyl]amino}methaniminium"
+INH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[amino-[[(4S)-4-[[(2S)-2-[[(2R)-1-hydroxy-1-oxo-propan-2-yl]amino]-4-phenyl-butanoyl]amino]-5-oxo-5-phenylazanyl-pentyl]amino]methylidene]azanium"
+#
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+INH "Create component" 1999-07-08 EBI
+INH "Modify descriptor" 2011-06-04 RCSB
+INH "Other modification" 2021-10-22 RCSB
+#
+
+data_LIG
#
+_chem_comp.id LIG
+_chem_comp.name "3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE"
+_chem_comp.type NON-POLYMER
+_chem_comp.pdbx_type HETAIN
+_chem_comp.formula "C15 H11 N3"
+_chem_comp.mon_nstd_parent_comp_id ?
+_chem_comp.pdbx_synonyms ?
+_chem_comp.pdbx_formal_charge 0
+_chem_comp.pdbx_initial_date 2001-09-17
+_chem_comp.pdbx_modified_date 2021-10-22
+_chem_comp.pdbx_ambiguous_flag N
+_chem_comp.pdbx_release_status REL
+_chem_comp.pdbx_replaced_by 89E
+_chem_comp.pdbx_replaces ?
+_chem_comp.formula_weight 233.268
+_chem_comp.one_letter_code ?
+_chem_comp.three_letter_code ?
+_chem_comp.pdbx_model_coordinates_details ?
+_chem_comp.pdbx_model_coordinates_missing_flag N
+_chem_comp.pdbx_ideal_coordinates_details ?
+_chem_comp.pdbx_ideal_coordinates_missing_flag N
+_chem_comp.pdbx_model_coordinates_db_code 1JVP
+_chem_comp.pdbx_subcomponent_list ?
+_chem_comp.pdbx_processing_site RCSB
+# #
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+LIG N1 N1 N 0 1 Y N N 1.803 32.306 7.312 2.110 -0.258 0.770 N1 LIG 1
+LIG N3 N3 N 0 1 Y N N 0.645 32.788 7.881 2.269 -0.267 -0.621 N3 LIG 2
+LIG C4 C4 C 0 1 Y N N 0.168 31.899 8.610 1.082 -0.120 -1.179 C4 LIG 3
+LIG C5 C5 C 0 1 Y N N 0.864 30.842 8.618 0.130 -0.014 -0.152 C5 LIG 4
+LIG C6 C6 C 0 1 Y N N 1.907 31.064 7.816 0.782 -0.101 1.040 C6 LIG 5
+LIG C7 C7 C 0 1 Y N N 3.017 30.083 7.516 0.163 -0.036 2.382 C7 LIG 6
+LIG C8 C8 C 0 1 Y N N 3.044 28.832 8.130 0.526 0.960 3.294 C8 LIG 7
+LIG C10 C10 C 0 1 Y N N 4.086 27.947 7.838 -0.075 0.983 4.535 C10 LIG 8
+LIG N12 N12 N 0 1 Y N N 5.063 28.293 6.965 -0.980 0.082 4.865 N12 LIG 9
+LIG C13 C13 C 0 1 Y N N 5.055 29.504 6.364 -1.351 -0.874 4.036 C13 LIG 10
+LIG C15 C15 C 0 1 Y N N 4.034 30.422 6.625 -0.805 -0.967 2.773 C15 LIG 11
+LIG C17 C17 C 0 1 N N N 0.318 29.709 9.502 -1.219 0.151 -0.805 C17 LIG 12
+LIG C20 C20 C 0 1 Y N N -0.973 30.537 10.007 -0.971 0.132 -2.293 C20 LIG 13
+LIG C21 C21 C 0 1 Y N N -1.023 31.810 9.468 0.396 -0.029 -2.493 C21 LIG 14
+LIG C22 C22 C 0 1 Y N N -2.032 32.727 9.739 0.897 -0.080 -3.795 C22 LIG 15
+LIG C24 C24 C 0 1 Y N N -3.039 32.304 10.624 0.038 0.029 -4.868 C24 LIG 16
+LIG C26 C26 C 0 1 Y N N -3.006 31.007 11.187 -1.319 0.190 -4.660 C26 LIG 17
+LIG C28 C28 C 0 1 Y N N -1.967 30.105 10.882 -1.822 0.242 -3.373 C28 LIG 18
+LIG HN1 HN1 H 0 1 N N N 2.623 32.893 7.462 2.819 -0.348 1.426 HN1 LIG 19
+LIG HC8 HC8 H 0 1 N N N 2.249 28.545 8.839 1.267 1.700 3.030 HC8 LIG 20
+LIG HC10 HC10 H 0 0 N N N 4.138 26.950 8.308 0.198 1.749 5.245 HC10 LIG 21
+LIG HC13 HC13 H 0 0 N N N 5.875 29.741 5.665 -2.096 -1.590 4.348 HC13 LIG 22
+LIG HC15 HC15 H 0 0 N N N 4.030 31.408 6.130 -1.113 -1.753 2.099 HC15 LIG 23
+LIG H171 1H17 H 0 0 N N N 0.147 28.713 9.028 -1.663 1.103 -0.511 H171 LIG 24
+LIG H172 2H17 H 0 0 N N N 0.995 29.277 10.274 -1.876 -0.671 -0.523 H172 LIG 25
+LIG HC22 HC22 H 0 0 N N N -2.033 33.729 9.279 1.957 -0.206 -3.961 HC22 LIG 26
+LIG HC24 HC24 H 0 0 N N N -3.860 32.994 10.878 0.427 -0.010 -5.875 HC24 LIG 27
+LIG HC26 HC26 H 0 0 N N N -3.806 30.692 11.877 -1.987 0.275 -5.504 HC26 LIG 28
+LIG HC28 HC28 H 0 0 N N N -1.932 29.091 11.315 -2.883 0.367 -3.213 HC28 LIG 29
+# #
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+LIG N1 N3 SING Y N 1
+LIG N1 C6 SING Y N 2
+LIG N1 HN1 SING N N 3
+LIG N3 C4 DOUB Y N 4
+LIG C4 C5 SING Y N 5
+LIG C4 C21 SING Y N 6
+LIG C5 C6 DOUB Y N 7
+LIG C5 C17 SING N N 8
+LIG C6 C7 SING Y N 9
+LIG C7 C8 DOUB Y N 10
+LIG C7 C15 SING Y N 11
+LIG C8 C10 SING Y N 12
+LIG C8 HC8 SING N N 13
+LIG C10 N12 DOUB Y N 14
+LIG C10 HC10 SING N N 15
+LIG N12 C13 SING Y N 16
+LIG C13 C15 DOUB Y N 17
+LIG C13 HC13 SING N N 18
+LIG C15 HC15 SING N N 19
+LIG C17 C20 SING N N 20
+LIG C17 H171 SING N N 21
+LIG C17 H172 SING N N 22
+LIG C20 C21 DOUB Y N 23
+LIG C20 C28 SING Y N 24
+LIG C21 C22 SING Y N 25
+LIG C22 C24 DOUB Y N 26
+LIG C22 HC22 SING N N 27
+LIG C24 C26 SING Y N 28
+LIG C24 HC24 SING N N 29
+LIG C26 C28 DOUB Y N 30
+LIG C26 HC26 SING N N 31
+LIG C28 HC28 SING N N 32
+# #
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+LIG SMILES ACDLabs 10.04 "n4ccc(c1c3c(nn1)c2ccccc2C3)cc4"
+LIG SMILES_CANONICAL CACTVS 3.341 "C1c2ccccc2c3n[nH]c(c13)c4ccncc4"
+LIG SMILES CACTVS 3.341 "C1c2ccccc2c3n[nH]c(c13)c4ccncc4"
+LIG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc-2c(c1)Cc3c2n[nH]c3c4ccncc4"
+LIG SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc-2c(c1)Cc3c2n[nH]c3c4ccncc4"
+LIG InChI InChI 1.03 "InChI=1S/C15H11N3/c1-2-4-12-11(3-1)9-13-14(17-18-15(12)13)10-5-7-16-8-6-10/h1-8H,9H2,(H,17,18)"
+LIG InChIKey InChI 1.03 NHOACLCXCKJMAK-UHFFFAOYSA-N
+# #
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+LIG "SYSTEMATIC NAME" ACDLabs 10.04 "3-pyridin-4-yl-2,4-dihydroindeno[1,2-c]pyrazole"
+LIG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-pyridin-4-yl-2,4-dihydroindeno[3,2-c]pyrazole"
+# #
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+LIG "Create component" 2001-09-17 RCSB
+LIG "Modify aromatic_flag" 2011-06-04 RCSB
+LIG "Modify descriptor" 2011-06-04 RCSB
+LIG "Other modification" 2021-10-22 RCSB
+##
+
data_NH4
#
_chem_comp.id NH4
@@ -776,3 +2007,154 @@ _pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
OX "Create component" 1999-07-08 RCSB
#
+
+data_UNK
+#
+_chem_comp.id UNK
+_chem_comp.name UNKNOWN
+_chem_comp.type "L-PEPTIDE LINKING"
+_chem_comp.pdbx_type ATOMP
+_chem_comp.formula "C4 H9 N O2"
+_chem_comp.mon_nstd_parent_comp_id ?
+_chem_comp.pdbx_synonyms ?
+_chem_comp.pdbx_formal_charge 0
+_chem_comp.pdbx_initial_date 1999-07-08
+_chem_comp.pdbx_modified_date 2023-11-03
+_chem_comp.pdbx_ambiguous_flag N
+_chem_comp.pdbx_release_status REL
+_chem_comp.pdbx_replaced_by ?
+_chem_comp.pdbx_replaces ?
+_chem_comp.formula_weight 103.120
+_chem_comp.one_letter_code X
+_chem_comp.three_letter_code UNK
+_chem_comp.pdbx_model_coordinates_details ?
+_chem_comp.pdbx_model_coordinates_missing_flag Y
+_chem_comp.pdbx_ideal_coordinates_details ?
+_chem_comp.pdbx_ideal_coordinates_missing_flag N
+_chem_comp.pdbx_model_coordinates_db_code ?
+_chem_comp.pdbx_subcomponent_list ?
+_chem_comp.pdbx_processing_site RCSB
+#
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.pdbx_backbone_atom_flag
+_chem_comp_atom.pdbx_n_terminal_atom_flag
+_chem_comp_atom.pdbx_c_terminal_atom_flag
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+UNK N N N 0 1 N N N Y Y N 52.705 47.668 60.026 1.827 -0.498 -1.278 N UNK 1
+UNK CA CA C 0 1 N N S Y N N 52.466 46.987 58.775 2.145 -1.162 -2.517 CA UNK 2
+UNK C C C 0 1 N N N Y N Y 52.739 45.530 58.918 1.576 -0.429 -3.719 C UNK 3
+UNK O O O 0 1 N N N Y N Y 51.888 44.688 58.564 0.850 0.554 -3.635 O UNK 4
+UNK CB CB C 0 1 N N N N N N 53.344 47.568 57.694 1.719 -2.634 -2.491 CB UNK 5
+UNK CG CG C 0 1 N N N N N N ? ? ? 0.211 -2.855 -2.469 CG UNK 6
+UNK OXT OXT O 0 1 N Y N Y N Y ? ? ? 1.959 -0.964 -4.903 OXT UNK 7
+UNK H HN H 0 1 N N N Y Y N 53.686 47.825 60.138 0.900 -0.131 -1.145 H UNK 8
+UNK H2 2HN H 0 1 N Y N Y Y N 52.225 48.545 60.025 2.576 -0.233 -0.660 H2 UNK 9
+UNK HA HA H 0 1 N N N Y N N 51.411 47.125 58.496 3.236 -1.108 -2.608 HA UNK 10
+UNK HB1 1HB H 0 1 N N N N N N 52.753 47.709 56.777 2.152 -3.122 -1.609 HB1 UNK 11
+UNK HB2 2HB H 0 1 N N N N N N 53.742 48.538 58.027 2.132 -3.146 -3.370 HB2 UNK 12
+UNK HG1 1HG H 0 1 N N N N N N -1.109 0.111 -0.012 -0.250 -2.387 -1.594 HG1 UNK 13
+UNK HG2 2HG H 0 1 N N N N N N 0.649 0.429 -0.799 -0.007 -3.927 -2.427 HG2 UNK 14
+UNK HG3 3HG H 0 1 N N N N N N -0.162 -1.098 0.108 -0.268 -2.456 -3.368 HG3 UNK 15
+UNK HXT HXT H 0 1 N Y N Y N Y 0.174 -0.929 0.091 1.587 -0.471 -5.665 HXT UNK 16
+#
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+UNK N CA SING N N 1
+UNK N H SING N N 2
+UNK N H2 SING N N 3
+UNK CA C SING N N 4
+UNK CA CB SING N N 5
+UNK CA HA SING N N 6
+UNK C O DOUB N N 7
+UNK C OXT SING N N 8
+UNK CB CG SING N N 9
+UNK CB HB1 SING N N 10
+UNK CB HB2 SING N N 11
+UNK CG HG1 SING N N 12
+UNK CG HG2 SING N N 13
+UNK CG HG3 SING N N 14
+UNK OXT HXT SING N N 15
+#
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+UNK SMILES ACDLabs 10.04 "O=C(O)C(N)CC"
+UNK SMILES_CANONICAL CACTVS 3.341 "CC[C@H](N)C(O)=O"
+UNK SMILES CACTVS 3.341 "CC[CH](N)C(O)=O"
+UNK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@@H](C(=O)O)N"
+UNK SMILES "OpenEye OEToolkits" 1.5.0 "CCC(C(=O)O)N"
+UNK InChI InChI 1.03 "InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1"
+UNK InChIKey InChI 1.03 QWCKQJZIFLGMSD-VKHMYHEASA-N
+#
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+UNK "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-aminobutanoic acid"
+UNK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-aminobutanoic acid"
+#
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+UNK "Create component" 1999-07-08 RCSB
+UNK "Modify descriptor" 2011-06-04 RCSB
+UNK "Modify backbone" 2023-11-03 PDBE
+#
+
+data_UNL
+#
+_chem_comp.id UNL
+_chem_comp.name "Unknown ligand"
+_chem_comp.type NON-POLYMER
+_chem_comp.pdbx_type HETAIN
+_chem_comp.formula ?
+_chem_comp.mon_nstd_parent_comp_id ?
+_chem_comp.pdbx_synonyms ?
+_chem_comp.pdbx_formal_charge 0
+_chem_comp.pdbx_initial_date 2008-04-10
+_chem_comp.pdbx_modified_date 2008-12-05
+_chem_comp.pdbx_ambiguous_flag Y
+_chem_comp.pdbx_release_status REL
+_chem_comp.pdbx_replaced_by ?
+_chem_comp.pdbx_replaces ?
+_chem_comp.formula_weight ?
+_chem_comp.one_letter_code ?
+_chem_comp.three_letter_code UNL
+_chem_comp.pdbx_model_coordinates_details ?
+_chem_comp.pdbx_model_coordinates_missing_flag N
+_chem_comp.pdbx_ideal_coordinates_details ?
+_chem_comp.pdbx_ideal_coordinates_missing_flag N
+_chem_comp.pdbx_model_coordinates_db_code ?
+_chem_comp.pdbx_subcomponent_list ?
+_chem_comp.pdbx_processing_site RCSB
+##