data_OCV # _chem_comp.id OCV _chem_comp.name "N6-[(1R)-2-{[(1R)-1-CARBOXY-2-METHYLPROPYL]OXY}-1-(MERCAPTOMETHYL)-2-OXOETHYL]-6-OXO-D-LYSINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H24 N2 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "L-D-(A-AMINOADIPOYL)-L-CYSTEINE D-A-HYDROXYISOVALERYL ESTER" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-04-12 _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 364.415 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OCV _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 1HB1 _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 OCV C1 C1 C 0 1 N N N 17.242 36.109 5.590 -0.909 0.139 -7.343 C1 OCV 1 OCV C2 C2 C 0 1 N N S 15.811 36.310 6.095 -0.418 -0.538 -6.090 C2 OCV 2 OCV C3 C3 C 0 1 N N N 15.217 37.554 5.419 -0.609 0.397 -4.895 C3 OCV 3 OCV C4 C4 C 0 1 N N N 13.752 37.794 5.940 -0.111 -0.291 -3.623 C4 OCV 4 OCV C7 C7 C 0 1 N N N 13.337 39.102 5.194 -0.303 0.644 -2.428 C7 OCV 5 OCV C10 C10 C 0 1 N N N 11.911 39.387 5.580 0.187 -0.033 -1.175 C10 OCV 6 OCV N11 N11 N 0 1 N N N 10.951 39.221 4.668 0.117 0.606 0.009 N11 OCV 7 OCV C12 C12 C 0 1 N N R 9.527 39.499 4.856 0.595 -0.053 1.227 C12 OCV 8 OCV C13 C13 C 0 1 N N N 8.787 38.180 4.688 -0.194 0.444 2.410 C13 OCV 9 OCV N14 N14 N 0 1 N N N 15.806 36.473 7.632 1.007 -0.862 -6.235 N14 OCV 10 OCV O15 O15 O 0 1 N N N 11.531 39.693 6.720 0.645 -1.155 -1.232 O15 OCV 11 OCV C16 C16 C 0 1 N N N 9.073 40.497 3.770 2.077 0.265 1.432 C16 OCV 12 OCV S17 S17 S 0 1 N N N 9.469 39.823 2.100 3.027 -0.334 0.008 S17 OCV 13 OCV O18 O18 O 0 1 N N N 9.248 37.084 4.632 -1.066 1.266 2.252 O18 OCV 14 OCV O19 O19 O 0 1 N N N 18.179 36.230 6.452 -2.188 0.000 -7.725 O19 OCV 15 OCV O20 O20 O 0 1 N N N 17.403 35.876 4.382 -0.151 0.809 -8.004 O20 OCV 16 OCV C30 C30 C 0 1 N N R 6.580 37.193 4.254 -0.690 0.455 4.779 C30 OCV 17 OCV C31 C31 C 0 1 N N N 5.403 37.250 5.221 -1.899 -0.420 4.980 C31 OCV 18 OCV C32 C32 C 0 1 N N N 6.133 37.118 2.759 0.186 0.410 6.032 C32 OCV 19 OCV C33 C33 C 0 1 N N N 7.330 36.740 1.832 0.635 -1.029 6.289 C33 OCV 20 OCV C37 C37 C 0 1 N N N 5.750 38.592 2.455 1.414 1.299 5.828 C37 OCV 21 OCV O42 O42 O 0 1 N N N 5.343 38.086 6.154 -2.100 -1.353 4.239 O42 OCV 22 OCV O43 O43 O 0 1 N N N 4.477 36.399 5.064 -2.754 -0.164 5.983 O43 OCV 23 OCV O29 O29 O 0 1 N N N 7.463 38.347 4.536 0.070 -0.024 3.639 O29 OCV 24 OCV HC2 2HC H 0 1 N N N 15.199 35.419 5.821 -0.984 -1.455 -5.928 HC2 OCV 25 OCV HC31 1HC3 H 0 0 N N N 15.261 37.488 4.307 -1.667 0.637 -4.788 HC31 OCV 26 OCV HC32 2HC3 H 0 0 N N N 15.863 38.453 5.553 -0.043 1.314 -5.057 HC32 OCV 27 OCV HC41 1HC4 H 0 0 N N N 13.650 37.835 7.050 0.946 -0.531 -3.730 HC41 OCV 28 OCV HC42 2HC4 H 0 0 N N N 13.057 36.933 5.798 -0.678 -1.208 -3.461 HC42 OCV 29 OCV HC71 1HC7 H 0 0 N N N 13.492 39.047 4.091 -1.360 0.885 -2.320 HC71 OCV 30 OCV HC72 2HC7 H 0 0 N N N 14.025 39.957 5.390 0.263 1.561 -2.590 HC72 OCV 31 OCV HN11 1HN1 H 0 0 N N N 11.237 38.867 3.755 -0.248 1.503 0.054 HN11 OCV 32 OCV HC21 1HC2 H 0 0 N N N 9.344 39.921 5.872 0.465 -1.131 1.131 HC21 OCV 33 OCV H141 1H14 H 0 0 N N N 14.852 36.607 7.969 1.489 0.011 -6.382 H141 OCV 34 OCV H142 2H14 H 0 0 N N N 16.427 37.222 7.938 1.316 -1.217 -5.342 H142 OCV 35 OCV H161 1H16 H 0 0 N N N 9.506 41.513 3.926 2.207 1.343 1.528 H161 OCV 36 OCV H162 2H16 H 0 0 N N N 7.995 40.764 3.870 2.432 -0.225 2.338 H162 OCV 37 OCV HS17 17HS H 0 0 N N N 9.190 40.437 1.432 4.265 0.036 0.381 HS17 OCV 38 OCV HO91 1HO9 H 0 0 N N N 19.067 36.105 6.138 -2.503 0.435 -8.529 HO91 OCV 39 OCV HC03 3HC0 H 0 0 N N N 7.156 36.265 4.480 -1.010 1.481 4.596 HC03 OCV 40 OCV HC23 3HC2 H 0 0 N N N 5.268 36.429 2.620 -0.385 0.770 6.888 HC23 OCV 41 OCV H331 1H33 H 0 0 N N N 7.011 36.687 0.765 1.260 -1.061 7.182 H331 OCV 42 OCV H332 2H33 H 0 0 N N N 7.821 35.795 2.161 -0.239 -1.662 6.434 H332 OCV 43 OCV H333 3H33 H 0 0 N N N 8.190 37.436 1.969 1.206 -1.389 5.433 H333 OCV 44 OCV H371 1H37 H 0 0 N N N 5.431 38.539 1.388 1.985 0.939 4.972 H371 OCV 45 OCV H372 2H37 H 0 0 N N N 6.549 39.340 2.670 1.094 2.325 5.645 H372 OCV 46 OCV H373 3H37 H 0 0 N N N 4.998 39.035 3.149 2.038 1.267 6.721 H373 OCV 47 OCV HO34 4HO3 H 0 0 N N N 3.743 36.434 5.666 -3.531 -0.726 6.112 HO34 OCV 48 # # 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 OCV C1 C2 SING N N 1 OCV C1 O19 SING N N 2 OCV C1 O20 DOUB N N 3 OCV C2 C3 SING N N 4 OCV C2 N14 SING N N 5 OCV C2 HC2 SING N N 6 OCV C3 C4 SING N N 7 OCV C3 HC31 SING N N 8 OCV C3 HC32 SING N N 9 OCV C4 C7 SING N N 10 OCV C4 HC41 SING N N 11 OCV C4 HC42 SING N N 12 OCV C7 C10 SING N N 13 OCV C7 HC71 SING N N 14 OCV C7 HC72 SING N N 15 OCV C10 N11 SING N N 16 OCV C10 O15 DOUB N N 17 OCV N11 C12 SING N N 18 OCV N11 HN11 SING N N 19 OCV C12 C13 SING N N 20 OCV C12 C16 SING N N 21 OCV C12 HC21 SING N N 22 OCV C13 O18 DOUB N N 23 OCV C13 O29 SING N N 24 OCV N14 H141 SING N N 25 OCV N14 H142 SING N N 26 OCV C16 S17 SING N N 27 OCV C16 H161 SING N N 28 OCV C16 H162 SING N N 29 OCV S17 HS17 SING N N 30 OCV O19 HO91 SING N N 31 OCV C30 C31 SING N N 32 OCV C30 C32 SING N N 33 OCV C30 O29 SING N N 34 OCV C30 HC03 SING N N 35 OCV C31 O42 DOUB N N 36 OCV C31 O43 SING N N 37 OCV C32 C33 SING N N 38 OCV C32 C37 SING N N 39 OCV C32 HC23 SING N N 40 OCV C33 H331 SING N N 41 OCV C33 H332 SING N N 42 OCV C33 H333 SING N N 43 OCV C37 H371 SING N N 44 OCV C37 H372 SING N N 45 OCV C37 H373 SING N N 46 OCV O43 HO34 SING N N 47 # # 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 OCV SMILES ACDLabs 10.04 "O=C(OC(C(=O)O)C(C)C)C(NC(=O)CCCC(C(=O)O)N)CS" OCV SMILES_CANONICAL CACTVS 3.341 "CC(C)[C@@H](OC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O" OCV SMILES CACTVS 3.341 "CC(C)[CH](OC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O" OCV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@H](C(=O)O)OC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N" OCV SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)C(C(=O)O)OC(=O)C(CS)NC(=O)CCCC(C(=O)O)N" OCV InChI InChI 1.03 "InChI=1S/C14H24N2O7S/c1-7(2)11(13(20)21)23-14(22)9(6-24)16-10(17)5-3-4-8(15)12(18)19/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)/t8-,9-,11+/m0/s1" OCV InChIKey InChI 1.03 HSEGTKOWKZOZDX-ATZCPNFKSA-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 OCV "SYSTEMATIC NAME" ACDLabs 10.04 "N~6~-[(1R)-2-{[(1R)-1-carboxy-2-methylpropyl]oxy}-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine" OCV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-[[(2R)-1-[(2R)-1-hydroxy-3-methyl-1-oxo-butan-2-yl]oxy-1-oxo-3-sulfanyl-propan-2-yl]amino]-6-oxo-hexanoic 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 OCV "Create component" 2001-04-12 EBI OCV "Modify descriptor" 2011-06-04 RCSB OCV "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id OCV _pdbx_chem_comp_synonyms.name "L-D-(A-AMINOADIPOYL)-L-CYSTEINE D-A-HYDROXYISOVALERYL ESTER" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##