data_JJK # _chem_comp.id JJK _chem_comp.name "S-[(S)-hydroxy(pyridin-3-yl)methyl]-L-cysteine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H12 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-06 _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 228.268 _chem_comp.one_letter_code C _chem_comp.three_letter_code JJK _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 3O91 _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 JJK C C C 0 1 N N N -56.160 21.646 6.260 4.204 0.236 -0.135 C JJK 1 JJK N N N 0 1 N N N -55.212 23.880 6.491 2.810 -1.711 -0.550 N JJK 2 JJK O O O 0 1 N N N -55.919 20.651 5.590 4.865 -0.470 0.589 O JJK 3 JJK N1 N1 N 0 1 Y N N -50.474 25.301 11.290 -4.165 -1.234 -0.147 N1 JJK 4 JJK C2 C2 C 0 1 Y N N -51.556 24.562 10.972 -2.937 -0.973 0.256 C2 JJK 5 JJK C3 C3 C 0 1 Y N N -52.666 25.134 10.340 -2.441 0.317 0.224 C3 JJK 6 JJK C4 C4 C 0 1 Y N N -52.635 26.502 10.052 -3.253 1.341 -0.238 C4 JJK 7 JJK C5 C5 C 0 1 Y N N -51.504 27.248 10.385 -4.539 1.028 -0.653 C5 JJK 8 JJK C6 C6 C 0 1 Y N N -50.427 26.617 11.008 -4.965 -0.285 -0.592 C6 JJK 9 JJK C7 C7 C 0 1 N N S -53.862 24.303 10.000 -1.037 0.606 0.687 C7 JJK 10 JJK O7 O7 O 0 1 N N N -54.872 25.117 9.387 -0.863 0.116 2.018 O7 JJK 11 JJK CA CA C 0 1 N N R -55.024 22.476 6.822 2.871 -0.247 -0.646 CA JJK 12 JJK CB CB C 0 1 N N N -54.968 22.311 8.336 1.750 0.366 0.196 CB JJK 13 JJK SG SG S 0 1 N N N -53.434 22.956 8.925 0.145 -0.214 -0.418 SG JJK 14 JJK OXT O3 O 0 1 N Y N -57.515 22.026 6.513 4.655 1.452 -0.481 O3 JJK 15 JJK HN HN H 0 1 N N N -54.456 24.416 6.867 3.500 -2.142 -1.148 HN JJK 16 JJK HNA HNA H 0 1 N N N -55.234 23.988 5.497 2.920 -2.016 0.406 HNA JJK 17 JJK H2 H2 H 0 1 N Y N -51.566 23.508 11.210 -2.311 -1.777 0.614 H2 JJK 18 JJK H4 H4 H 0 1 N N N -53.480 26.977 9.576 -2.893 2.359 -0.273 H4 JJK 19 JJK H5 H5 H 0 1 N N N -51.463 28.304 10.163 -5.199 1.801 -1.018 H5 JJK 20 JJK H6 H6 H 0 1 N N N -49.548 27.189 11.266 -5.965 -0.536 -0.914 H6 JJK 21 JJK H7 H7 H 0 1 N N N -54.254 23.879 10.936 -0.863 1.682 0.670 H7 JJK 22 JJK HO7 HO7 H 0 1 N N N -55.627 24.580 9.175 -1.003 -0.836 2.108 HO7 JJK 23 JJK HA HA H 0 1 N N N -54.079 22.129 6.379 2.749 0.054 -1.687 HA JJK 24 JJK HB HB H 0 1 N N N -55.802 22.859 8.799 1.871 0.065 1.237 HB JJK 25 JJK HBA HBA H 0 1 N N N -55.045 21.245 8.595 1.794 1.453 0.124 HBA JJK 26 JJK HXT HXT H 0 1 N Y N -58.101 21.407 6.094 5.515 1.718 -0.129 H12 JJK 27 # 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 JJK C CA SING N N 1 JJK C OXT SING N N 2 JJK N CA SING N N 3 JJK N HN SING N N 4 JJK N HNA SING N N 5 JJK O C DOUB N N 6 JJK C2 N1 DOUB Y N 7 JJK C2 H2 SING N N 8 JJK C3 C2 SING Y N 9 JJK C4 C3 DOUB Y N 10 JJK C4 C5 SING Y N 11 JJK C4 H4 SING N N 12 JJK C5 C6 DOUB Y N 13 JJK C5 H5 SING N N 14 JJK C6 N1 SING Y N 15 JJK C6 H6 SING N N 16 JJK C7 C3 SING N N 17 JJK C7 H7 SING N N 18 JJK O7 C7 SING N N 19 JJK O7 HO7 SING N N 20 JJK CA CB SING N N 21 JJK CA HA SING N N 22 JJK CB SG SING N N 23 JJK CB HB SING N N 24 JJK CB HBA SING N N 25 JJK SG C7 SING N N 26 JJK OXT HXT SING N N 27 # 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 JJK SMILES ACDLabs 12.01 "O=C(O)C(N)CSC(O)c1cccnc1" JJK SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CS[C@H](O)c1cccnc1)C(O)=O" JJK SMILES CACTVS 3.370 "N[CH](CS[CH](O)c1cccnc1)C(O)=O" JJK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(cnc1)[C@@H](O)SC[C@@H](C(=O)O)N" JJK SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(cnc1)C(O)SCC(C(=O)O)N" JJK InChI InChI 1.03 "InChI=1S/C9H12N2O3S/c10-7(8(12)13)5-15-9(14)6-2-1-3-11-4-6/h1-4,7,9,14H,5,10H2,(H,12,13)/t7-,9-/m0/s1" JJK InChIKey InChI 1.03 QHZWFSKZAVJVMS-CBAPKCEASA-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 JJK "SYSTEMATIC NAME" ACDLabs 12.01 "S-[(S)-hydroxy(pyridin-3-yl)methyl]-L-cysteine" JJK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R)-2-azanyl-3-[(S)-hydroxy(pyridin-3-yl)methyl]sulfanyl-propanoic 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 JJK "Create component" 2010-08-06 RCSB JJK "Modify descriptor" 2011-06-04 RCSB #