data_SCV # _chem_comp.id SCV _chem_comp.name "N6-[(1S)-2-{[(1R)-1-CARBOXY-2-METHYLPROPYL]OXY}-1-(MERCAPTOCARBONYL)-2-OXOETHYL]-6-OXO-L-LYSINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H22 N2 O8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "L-D-(A-AMINOADIPOYL)-L-(B-OXO)-CYSTEINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-04-20 _chem_comp.pdbx_modified_date 2021-03-01 _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 378.398 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SCV _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1HB2 _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 SCV C1 C1 C 0 1 N N N 16.958 36.382 5.785 -8.518 4.942 -6.017 C1 SCV 1 SCV C2 C2 C 0 1 N N S 15.501 36.457 6.203 -8.602 3.962 -4.864 C2 SCV 2 SCV C3 C3 C 0 1 N N N 14.999 37.714 5.453 -7.400 4.080 -3.915 C3 SCV 3 SCV C4 C4 C 0 1 N N N 13.563 38.044 5.935 -6.036 3.868 -4.585 C4 SCV 4 SCV C7 C7 C 0 1 N N R 9.293 39.424 4.960 -1.116 3.966 -3.675 C7 SCV 5 SCV C10 C10 C 0 1 N N R 6.533 36.821 4.500 -1.183 0.294 -3.120 C10 SCV 6 SCV C12 C12 C 0 1 N N N 6.354 36.560 2.980 -2.350 -0.555 -2.580 C12 SCV 7 SCV C13 C13 C 0 1 N N N 5.116 37.425 2.747 -3.542 -0.524 -3.544 C13 SCV 8 SCV C5 C5 C 0 1 N N N 13.095 39.332 5.226 -4.896 4.055 -3.585 C5 SCV 9 SCV N1 N1 N 0 1 N N N 15.749 36.615 7.676 -8.719 2.614 -5.417 N1 SCV 10 SCV O1 O1 O 0 1 N N N 18.201 36.555 6.500 -8.478 4.660 -7.206 O1 SCV 11 SCV O2 O2 O 0 1 N N N 17.378 36.091 4.423 -8.508 6.220 -5.555 O2 SCV 12 SCV O5 O5 O 0 1 N N N 7.336 38.041 4.639 -1.565 1.672 -3.167 O5 SCV 13 SCV C11 C11 C 0 1 N N N 5.359 36.886 5.495 0.042 0.248 -2.228 C11 SCV 14 SCV C14 C14 C 0 1 N N N 7.468 36.919 1.976 -2.810 -0.102 -1.193 C14 SCV 15 SCV O6 O6 O 0 1 N N N 5.360 37.819 6.342 0.943 -0.684 -2.631 O6 SCV 16 SCV O7 O7 O 0 1 N N N 4.367 36.166 5.245 0.215 0.960 -1.247 O7 SCV 17 SCV C6 C6 C 0 1 N N N 11.663 39.660 5.637 -3.530 3.896 -4.227 C6 SCV 18 SCV O3 O3 O 0 1 N N N 11.351 39.933 6.814 -3.368 3.645 -5.419 O3 SCV 19 SCV N2 N2 N 0 1 N N N 10.735 39.259 4.761 -2.508 4.068 -3.305 N2 SCV 20 SCV O4 O4 O 0 1 N N N 9.311 36.987 4.902 0.530 2.222 -3.939 O4 SCV 21 SCV C8 C8 C 0 1 N N N 8.668 38.040 4.756 -0.605 2.538 -3.598 C8 SCV 22 SCV C9 C9 C 0 1 N N N 8.595 40.173 3.880 -0.361 4.906 -2.761 C9 SCV 23 SCV O8 O8 O 0 1 N N N 7.508 40.648 4.118 -0.659 5.114 -1.591 O8 SCV 24 SCV S S S 0 1 N N N 9.382 40.133 2.273 1.046 5.674 -3.492 S SCV 25 SCV HC2 2HC H 0 1 N N N 14.924 35.536 5.951 -9.524 4.180 -4.312 HC2 SCV 26 SCV HC31 1HC3 H 0 0 N N N 15.061 37.602 4.345 -7.516 3.349 -3.104 HC31 SCV 27 SCV HC32 2HC3 H 0 0 N N N 15.694 38.580 5.560 -7.411 5.070 -3.441 HC32 SCV 28 SCV HC41 1HC4 H 0 0 N N N 13.489 38.115 7.045 -5.978 2.862 -5.016 HC41 SCV 29 SCV HC42 2HC4 H 0 0 N N N 12.856 37.194 5.790 -5.911 4.576 -5.414 HC42 SCV 30 SCV HC7 7HC H 0 1 N N N 9.059 39.839 5.968 -1.063 4.286 -4.720 HC7 SCV 31 SCV HC01 1HC0 H 0 0 N N N 7.186 35.995 4.867 -0.909 0.009 -4.142 HC01 SCV 32 SCV HC21 1HC2 H 0 0 N N N 6.074 35.491 2.833 -2.023 -1.601 -2.504 HC21 SCV 33 SCV H131 1H13 H 0 0 N N N 4.988 37.238 1.655 -3.274 -0.934 -4.523 H131 SCV 34 SCV H132 2H13 H 0 0 N N N 5.189 38.492 3.063 -3.905 0.499 -3.691 H132 SCV 35 SCV H133 3H13 H 0 0 N N N 4.233 37.214 3.395 -4.372 -1.126 -3.156 H133 SCV 36 SCV HC51 1HC5 H 0 0 N N N 13.208 39.265 4.119 -4.950 5.055 -3.139 HC51 SCV 37 SCV HC52 2HC5 H 0 0 N N N 13.789 40.186 5.408 -4.983 3.319 -2.777 HC52 SCV 38 SCV HN11 1HN1 H 0 0 N N N 14.770 36.665 7.957 -8.257 2.420 -6.278 HN11 SCV 39 SCV HN12 2HN1 H 0 0 N N N 16.357 37.381 7.967 -9.409 2.008 -5.030 HN12 SCV 40 SCV HO2 2HO H 0 1 N N N 18.290 36.044 4.161 -8.466 6.873 -6.286 HO2 SCV 41 SCV H141 1H14 H 0 0 N N N 7.339 36.732 0.884 -3.088 0.958 -1.193 H141 SCV 42 SCV H142 2H14 H 0 0 N N N 8.407 36.415 2.306 -3.681 -0.679 -0.863 H142 SCV 43 SCV H143 3H14 H 0 0 N N N 7.725 37.995 2.115 -2.025 -0.252 -0.445 H143 SCV 44 SCV HO6 6HO H 0 1 N N N 4.635 37.859 6.955 1.751 -0.751 -2.079 HO6 SCV 45 SCV HN2 2HN H 0 1 N N N 11.051 38.811 3.901 -2.734 4.284 -2.338 HN2 SCV 46 SCV HS1 HS1 H 0 1 N N N 8.472 40.123 1.344 1.426 6.371 -2.412 HS1 SCV 47 # # 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 SCV C1 C2 SING N N 1 SCV C1 O1 DOUB N N 2 SCV C1 O2 SING N N 3 SCV C2 C3 SING N N 4 SCV C2 N1 SING N N 5 SCV C2 HC2 SING N N 6 SCV C3 C4 SING N N 7 SCV C3 HC31 SING N N 8 SCV C3 HC32 SING N N 9 SCV C4 C5 SING N N 10 SCV C4 HC41 SING N N 11 SCV C4 HC42 SING N N 12 SCV C7 N2 SING N N 13 SCV C7 C8 SING N N 14 SCV C7 C9 SING N N 15 SCV C7 HC7 SING N N 16 SCV C10 C12 SING N N 17 SCV C10 O5 SING N N 18 SCV C10 C11 SING N N 19 SCV C10 HC01 SING N N 20 SCV C12 C13 SING N N 21 SCV C12 C14 SING N N 22 SCV C12 HC21 SING N N 23 SCV C13 H131 SING N N 24 SCV C13 H132 SING N N 25 SCV C13 H133 SING N N 26 SCV C5 C6 SING N N 27 SCV C5 HC51 SING N N 28 SCV C5 HC52 SING N N 29 SCV N1 HN11 SING N N 30 SCV N1 HN12 SING N N 31 SCV O2 HO2 SING N N 32 SCV O5 C8 SING N N 33 SCV C11 O6 SING N N 34 SCV C11 O7 DOUB N N 35 SCV C14 H141 SING N N 36 SCV C14 H142 SING N N 37 SCV C14 H143 SING N N 38 SCV O6 HO6 SING N N 39 SCV C6 O3 DOUB N N 40 SCV C6 N2 SING N N 41 SCV N2 HN2 SING N N 42 SCV O4 C8 DOUB N N 43 SCV C9 O8 DOUB N N 44 SCV C9 S SING N N 45 SCV HS1 S SING N N 46 # # 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 SCV SMILES ACDLabs 10.04 "O=C(OC(C(=O)O)C(C)C)C(NC(=O)CCCC(C(=O)O)N)C(=O)S" SCV SMILES_CANONICAL CACTVS 3.341 "CC(C)[C@@H](OC(=O)[C@@H](NC(=O)CCC[C@H](N)C(O)=O)C(S)=O)C(O)=O" SCV SMILES CACTVS 3.341 "CC(C)[CH](OC(=O)[CH](NC(=O)CCC[CH](N)C(O)=O)C(S)=O)C(O)=O" SCV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@H](C(=O)O)OC(=O)[C@H](C(=O)S)NC(=O)CCC[C@@H](C(=O)O)N" SCV SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)C(C(=O)O)OC(=O)C(C(=O)S)NC(=O)CCCC(C(=O)O)N" SCV InChI InChI 1.03 "InChI=1S/C14H22N2O8S/c1-6(2)10(12(20)21)24-13(22)9(14(23)25)16-8(17)5-3-4-7(15)11(18)19/h6-7,9-10H,3-5,15H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)(H,23,25)/t7-,9+,10+/m0/s1" SCV InChIKey InChI 1.03 INECXHJFYVKZHW-FXBDTBDDSA-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 SCV "SYSTEMATIC NAME" ACDLabs 10.04 "N~6~-[(1R)-2-{[(1R)-1-carboxy-2-methylpropyl]oxy}-2-oxo-1-(sulfanylcarbonyl)ethyl]-6-oxo-L-lysine" SCV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-[[(2R)-1-[(2R)-1-hydroxy-3-methyl-1-oxo-butan-2-yl]oxy-1,3-dioxo-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 SCV "Create component" 2001-04-20 EBI SCV "Modify descriptor" 2011-06-04 RCSB SCV "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SCV _pdbx_chem_comp_synonyms.name "L-D-(A-AMINOADIPOYL)-L-(B-OXO)-CYSTEINE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##