data_JJJ # _chem_comp.id JJJ _chem_comp.name "S-(pyridin-3-ylcarbonyl)-L-cysteine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H10 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 226.252 _chem_comp.one_letter_code C _chem_comp.three_letter_code JJJ _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 3O93 _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 JJJ C C C 0 1 N N N -51.826 24.265 -10.784 4.188 0.202 -0.101 C JJJ 1 JJJ N N N 0 1 N N N -54.242 24.418 -11.040 2.909 -1.702 0.700 N JJJ 2 JJJ O O O 0 1 N N N -50.995 23.562 -10.233 4.812 0.136 0.931 O JJJ 3 JJJ N1 N1 N 0 1 Y N N -57.733 20.960 -15.709 -4.155 -1.320 -0.313 N1 JJJ 4 JJJ C2 C2 C 0 1 Y N N -56.605 21.545 -15.272 -2.872 -1.028 -0.268 C2 JJJ 5 JJJ C3 C3 C 0 1 Y N N -56.651 22.775 -14.605 -2.448 0.266 0.034 C3 JJJ 6 JJJ C4 C4 C 0 1 Y N N -57.878 23.399 -14.390 -3.411 1.251 0.287 C4 JJJ 7 JJJ C5 C5 C 0 1 Y N N -59.032 22.775 -14.853 -4.747 0.893 0.226 C5 JJJ 8 JJJ C6 C6 C 0 1 Y N N -58.924 21.550 -15.514 -5.084 -0.413 -0.080 C6 JJJ 9 JJJ C7 C7 C 0 1 N N N -55.387 23.407 -14.104 -1.008 0.593 0.086 C7 JJJ 10 JJJ O7 O7 O 0 1 N N N -55.243 24.620 -14.139 -0.650 1.725 0.350 O7 JJJ 11 JJJ CA CA C 0 1 N N R -53.067 23.615 -11.347 2.922 -0.599 -0.270 CA JJJ 12 JJJ CB CB C 0 1 N N N -52.899 23.439 -12.849 1.711 0.305 -0.032 CB JJJ 13 JJJ SG SG S 0 1 N N N -54.198 22.422 -13.468 0.191 -0.658 -0.234 SG JJJ 14 JJJ OXT O3 O 0 1 N Y N -51.629 25.677 -10.894 4.618 0.994 -1.097 O3 JJJ 15 JJJ HN HN H 0 1 N N N -55.056 23.977 -11.418 2.947 -1.352 1.646 HN JJJ 16 JJJ HNA HNA H 0 1 N N N -54.339 24.502 -10.048 2.102 -2.292 0.565 HNA JJJ 17 JJJ H2 H2 H 0 1 N Y N -55.653 21.062 -15.437 -2.141 -1.799 -0.465 H2 JJJ 18 JJJ H4 H4 H 0 1 N N N -57.932 24.347 -13.875 -3.119 2.263 0.524 H4 JJJ 19 JJJ H5 H5 H 0 1 N N N -59.999 23.232 -14.703 -5.517 1.626 0.415 H5 JJJ 20 JJJ H6 H6 H 0 1 N N N -59.818 21.066 -15.877 -6.126 -0.695 -0.128 H6 JJJ 21 JJJ HA HA H 0 1 N N N -53.210 22.626 -10.887 2.881 -1.004 -1.281 HA JJJ 22 JJJ HB HB H 0 1 N N N -52.937 24.422 -13.340 1.753 0.710 0.979 HB JJJ 23 JJJ HBA HBA H 0 1 N N N -51.929 22.963 -13.057 1.721 1.123 -0.752 HBA JJJ 24 JJJ HXT H10 H 0 1 N Y N -50.803 25.914 -10.489 5.433 1.491 -0.941 H10 JJJ 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 JJJ C O DOUB N N 1 JJJ C OXT SING N N 2 JJJ N HN SING N N 3 JJJ N HNA SING N N 4 JJJ N1 C6 DOUB Y N 5 JJJ N1 C2 SING Y N 6 JJJ C2 C3 DOUB Y N 7 JJJ C2 H2 SING N N 8 JJJ C3 C4 SING Y N 9 JJJ C3 C7 SING N N 10 JJJ C4 H4 SING N N 11 JJJ C5 C4 DOUB Y N 12 JJJ C5 H5 SING N N 13 JJJ C6 C5 SING Y N 14 JJJ C6 H6 SING N N 15 JJJ C7 SG SING N N 16 JJJ O7 C7 DOUB N N 17 JJJ CA C SING N N 18 JJJ CA N SING N N 19 JJJ CA HA SING N N 20 JJJ CB CA SING N N 21 JJJ CB HB SING N N 22 JJJ CB HBA SING N N 23 JJJ SG CB SING N N 24 JJJ OXT HXT SING N N 25 # 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 JJJ SMILES ACDLabs 12.01 "O=C(O)C(N)CSC(=O)c1cccnc1" JJJ SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CSC(=O)c1cccnc1)C(O)=O" JJJ SMILES CACTVS 3.370 "N[CH](CSC(=O)c1cccnc1)C(O)=O" JJJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(cnc1)C(=O)SC[C@@H](C(=O)O)N" JJJ SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(cnc1)C(=O)SCC(C(=O)O)N" JJJ InChI InChI 1.03 "InChI=1S/C9H10N2O3S/c10-7(8(12)13)5-15-9(14)6-2-1-3-11-4-6/h1-4,7H,5,10H2,(H,12,13)/t7-/m0/s1" JJJ InChIKey InChI 1.03 TUTDPGCNTQUCOY-ZETCQYMHSA-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 JJJ "SYSTEMATIC NAME" ACDLabs 12.01 "S-(pyridin-3-ylcarbonyl)-L-cysteine" JJJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R)-2-azanyl-3-pyridin-3-ylcarbonylsulfanyl-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 JJJ "Create component" 2010-08-06 RCSB JJJ "Modify descriptor" 2011-06-04 RCSB #