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Commit 0cb8dfa1 authored by Studer Gabriel's avatar Studer Gabriel
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unit test update

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modules/conop/tests/test_complib.py
+ 2
− 0
View file @ 0cb8dfa1
......@@ -23,9 +23,11 @@ class TestCompLib(unittest.TestCase):
comp_001 = complib.FindCompound("001")
comp_hello = complib.FindCompound("hello")
comp_yolo = complib.FindCompound("yolo")
self.assertFalse(comp_001 is None)
self.assertFalse(comp_hello is None)
self.assertTrue(comp_yolo is None)
if __name__ == "__main__":
from ost import testutils
......
modules/conop/tests/testfiles/test_compounds.cif
+ 146
− 146
View file @ 0cb8dfa1
......@@ -398,7 +398,7 @@ _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 002
_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 ?
......@@ -426,73 +426,73 @@ _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
002 C1 C1 C 0 1 N N S 46.822 28.736 39.606 -1.036 0.293 0.447 C1 002 1
002 C2 C2 C 0 1 N N S 47.362 28.034 38.343 -1.041 1.804 0.685 C2 002 2
002 C3 C3 C 0 1 N N N 47.592 29.054 37.227 -2.288 2.191 1.482 C3 002 3
002 C4 C4 C 0 1 N N N 48.413 28.490 36.077 -2.201 1.595 2.888 C4 002 4
002 C5 C5 C 0 1 N N N 47.164 31.038 40.170 1.298 -0.400 0.528 C5 002 5
002 C6 C6 C 0 1 N N N 46.616 27.699 40.714 -2.203 -0.081 -0.431 C6 002 6
002 C7 C7 C 0 1 N N S 45.033 26.134 41.646 -4.574 -0.548 -0.745 C7 002 7
002 C8 C8 C 0 1 N N N 44.110 26.453 42.830 -5.705 -1.025 0.168 C8 002 8
002 C9 C9 C 0 1 N N N 49.255 34.145 39.314 3.102 1.743 -0.050 C9 002 9
002 C10 C10 C 0 1 N N N 48.267 33.014 39.174 3.051 0.539 -0.954 C10 002 10
002 C11 C11 C 0 1 N N N 44.371 25.081 40.768 -5.072 0.577 -1.616 C11 002 11
002 C12 C12 C 0 1 N N N 46.362 26.955 37.909 -1.048 2.533 -0.660 C12 002 12
002 N3 N3 N 0 1 N N N 47.721 29.826 39.993 0.214 -0.094 -0.212 N3 002 13
002 O6 O6 O 0 1 N N N 47.572 27.258 41.353 -2.016 -0.388 -1.589 O6 002 14
002 O1 O1 O 0 1 N N N 44.776 23.902 40.843 -4.546 1.663 -1.559 O1 002 15
002 O2 O2 O 0 1 N N N 49.764 36.278 39.767 3.491 4.079 0.300 O2 002 16
002 C13 C13 C 0 1 N N N 44.829 27.070 44.037 -5.227 -2.228 0.984 C13 002 17
002 C20 C20 C 0 1 N N N 46.070 26.260 44.416 -6.295 -2.601 2.015 C20 002 18
002 C21 C21 C 0 1 N N N 43.884 27.145 45.240 -4.984 -3.415 0.050 C21 002 19
002 N1 N1 N 0 1 N N N 48.758 35.374 39.517 3.443 2.947 -0.549 N1 002 20
002 O3 O3 O 0 1 N N N 50.462 33.928 39.241 2.836 1.629 1.128 O3 002 21
002 C22 C22 C 0 1 N N R 48.164 32.160 40.439 2.615 -0.686 -0.148 C22 002 22
002 C23 C23 C 0 1 N N N 47.734 32.989 41.662 3.673 -1.004 0.911 C23 002 23
002 O4 O4 O 0 1 N N N 45.963 31.279 40.109 1.215 -0.446 1.737 O4 002 24
002 N2 N2 N 0 1 N N N 45.328 27.357 40.908 -3.454 -0.074 0.071 N2 002 25
002 O5 O5 O 0 1 N N N 43.450 25.442 40.002 -6.101 0.373 -2.453 O5 002 26
002 C14 C14 C 0 1 Y N N 47.872 32.180 42.937 4.945 -1.443 0.233 C14 002 27
002 C15 C15 C 0 1 Y N N 49.078 32.236 43.691 5.955 -0.528 0.000 C15 002 28
002 C16 C16 C 0 1 Y N N 49.197 31.509 44.911 7.122 -0.931 -0.622 C16 002 29
002 C17 C17 C 0 1 Y N N 48.108 30.717 45.376 7.280 -2.248 -1.010 C17 002 30
002 C18 C18 C 0 1 Y N N 46.912 30.633 44.610 6.270 -3.163 -0.776 C18 002 31
002 C19 C19 C 0 1 Y N N 46.792 31.365 43.390 5.105 -2.761 -0.151 C19 002 32
002 H1 H1 H 0 1 N N N 45.842 29.195 39.406 -1.120 -0.226 1.402 H1 002 33
002 H2 H2 H 0 1 N N N 48.329 27.559 38.563 -0.150 2.086 1.246 H2 002 34
002 H31 1H3 H 0 1 N N N 48.153 29.898 37.656 -3.175 1.805 0.978 H31 002 35
002 H32 2H3 H 0 1 N N N 46.613 29.366 36.835 -2.353 3.277 1.551 H32 002 36
002 H41 1H4 H 0 1 N N N 48.839 27.520 36.372 -3.041 1.949 3.486 H41 002 37
002 H42 2H4 H 0 1 N N N 49.226 29.188 35.830 -2.233 0.507 2.825 H42 002 38
002 H43 3H4 H 0 1 N N N 47.767 28.354 35.197 -1.267 1.905 3.356 H43 002 39
002 H7 H7 H 0 1 N N N 45.990 25.727 42.003 -4.241 -1.373 -1.374 H7 002 40
002 H81 1H8 H 0 1 N N N 43.681 25.498 43.167 -5.992 -0.219 0.843 H81 002 41
002 H82 2H8 H 0 1 N N N 43.351 27.170 42.485 -6.563 -1.315 -0.438 H82 002 42
002 H101 1H10 H 0 0 N N N 48.618 32.363 38.359 4.039 0.361 -1.379 H101 002 43
002 H102 2H10 H 0 0 N N N 47.276 33.442 38.963 2.337 0.718 -1.758 H102 002 44
002 H121 1H12 H 0 0 N N N 45.442 27.047 38.505 -0.961 3.606 -0.493 H121 002 45
002 H122 2H12 H 0 0 N N N 46.804 25.960 38.068 -0.208 2.189 -1.264 H122 002 46
002 H123 3H12 H 0 0 N N N 46.123 27.084 36.843 -1.981 2.321 -1.182 H123 002 47
002 HN3 HN3 H 0 1 N N N 48.702 29.676 40.120 0.261 -0.130 -1.180 HN3 002 48
002 HO2 HO2 H 0 1 N N N 50.212 36.486 38.956 3.753 4.830 -0.249 HO2 002 49
002 H13 H13 H 0 1 N N N 45.144 28.085 43.753 -4.300 -1.974 1.497 H13 002 50
002 H201 1H20 H 0 0 N N N 45.761 25.304 44.864 -5.994 -3.509 2.537 H201 002 51
002 H202 2H20 H 0 0 N N N 46.671 26.828 45.142 -6.406 -1.789 2.733 H202 002 52
002 H203 3H20 H 0 0 N N N 46.671 26.066 43.515 -7.245 -2.770 1.509 H203 002 53
002 H211 1H21 H 0 0 N N N 43.223 26.266 45.242 -4.224 -3.149 -0.685 H211 002 54
002 H212 2H21 H 0 0 N N N 43.277 28.060 45.173 -4.644 -4.272 0.631 H212 002 55
002 H213 3H21 H 0 0 N N N 44.473 27.163 46.169 -5.911 -3.669 -0.463 H213 002 56
002 HN1 HN1 H 0 1 N N N 47.785 35.603 39.490 3.656 3.039 -1.491 HN1 002 57
002 H22 H22 H 0 1 N N N 49.155 31.746 40.677 2.502 -1.540 -0.816 H22 002 58
002 H231 1H23 H 0 0 N N N 46.680 33.278 41.540 3.868 -0.113 1.508 H231 002 59
002 H232 2H23 H 0 0 N N N 48.373 33.882 41.733 3.311 -1.803 1.558 H232 002 60
002 HN2 HN2 H 0 1 N N N 44.589 27.930 40.553 -3.612 0.245 0.974 HN2 002 61
002 HO5 HO5 H 0 1 N N N 43.132 24.692 39.513 -6.421 1.094 -3.012 HO5 002 62
002 H15 H15 H 0 1 N N N 49.906 32.832 43.337 5.832 0.501 0.303 H15 002 63
002 H16 H16 H 0 1 N N N 50.112 31.558 45.483 7.911 -0.216 -0.804 H16 002 64
002 H17 H17 H 0 1 N N N 48.190 30.180 46.310 8.191 -2.563 -1.496 H17 002 65
002 H18 H18 H 0 1 N N N 46.095 30.015 44.951 6.393 -4.192 -1.080 H18 002 66
002 H19 H19 H 0 1 N N N 45.883 31.302 42.810 4.316 -3.476 0.032 H19 002 67
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
......@@ -502,73 +502,73 @@ _chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
002 C1 C2 SING N N 1
002 C1 C6 SING N N 2
002 C1 N3 SING N N 3
002 C1 H1 SING N N 4
002 C2 C3 SING N N 5
002 C2 C12 SING N N 6
002 C2 H2 SING N N 7
002 C3 C4 SING N N 8
002 C3 H31 SING N N 9
002 C3 H32 SING N N 10
002 C4 H41 SING N N 11
002 C4 H42 SING N N 12
002 C4 H43 SING N N 13
002 C5 N3 SING N N 14
002 C5 C22 SING N N 15
002 C5 O4 DOUB N N 16
002 C6 O6 DOUB N N 17
002 C6 N2 SING N N 18
002 C7 C8 SING N N 19
002 C7 C11 SING N N 20
002 C7 N2 SING N N 21
002 C7 H7 SING N N 22
002 C8 C13 SING N N 23
002 C8 H81 SING N N 24
002 C8 H82 SING N N 25
002 C9 C10 SING N N 26
002 C9 N1 SING N N 27
002 C9 O3 DOUB N N 28
002 C10 C22 SING N N 29
002 C10 H101 SING N N 30
002 C10 H102 SING N N 31
002 C11 O1 DOUB N N 32
002 C11 O5 SING N N 33
002 C12 H121 SING N N 34
002 C12 H122 SING N N 35
002 C12 H123 SING N N 36
002 N3 HN3 SING N N 37
002 O2 N1 SING N N 38
002 O2 HO2 SING N N 39
002 C13 C20 SING N N 40
002 C13 C21 SING N N 41
002 C13 H13 SING N N 42
002 C20 H201 SING N N 43
002 C20 H202 SING N N 44
002 C20 H203 SING N N 45
002 C21 H211 SING N N 46
002 C21 H212 SING N N 47
002 C21 H213 SING N N 48
002 N1 HN1 SING N N 49
002 C22 C23 SING N N 50
002 C22 H22 SING N N 51
002 C23 C14 SING N N 52
002 C23 H231 SING N N 53
002 C23 H232 SING N N 54
002 N2 HN2 SING N N 55
002 O5 HO5 SING N N 56
002 C14 C15 DOUB Y N 57
002 C14 C19 SING Y N 58
002 C15 C16 SING Y N 59
002 C15 H15 SING N N 60
002 C16 C17 DOUB Y N 61
002 C16 H16 SING N N 62
002 C17 C18 SING Y N 63
002 C17 H17 SING N N 64
002 C18 C19 DOUB Y N 65
002 C18 H18 SING N N 66
002 C19 H19 SING N N 67
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
......@@ -576,14 +576,14 @@ _pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
002 SMILES ACDLabs 10.04 "O=C(O)C(NC(=O)C(NC(=O)C(Cc1ccccc1)CC(=O)NO)C(C)CC)CC(C)C"
002 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"
002 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"
002 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"
002 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"
002 InChI InChI 1.03
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"
002 InChIKey InChI 1.03 MWZOULASPWUGJJ-NFBUACBFSA-N
hello InChIKey InChI 1.03 MWZOULASPWUGJJ-NFBUACBFSA-N
#
loop_
_pdbx_chem_comp_identifier.comp_id
......@@ -591,14 +591,14 @@ _pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
002 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]-L-isoleucyl-L-leucine"
002 "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"
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
002 "Create component" 2006-02-02 RCSB
002 "Modify descriptor" 2011-06-04 RCSB
hello "Create component" 2006-02-02 RCSB
hello "Modify descriptor" 2011-06-04 RCSB
#
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