data_6KM # _chem_comp.id 6KM _chem_comp.name S-propanoyl-L-cysteine _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H11 N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-22 _chem_comp.pdbx_modified_date 2023-11-03 _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 177.221 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6KM _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 5JFN _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 6KM N N N 0 1 N N N Y Y N 9.125 1.166 7.490 1.895 1.741 -0.428 N 6KM 1 6KM CA CA C 0 1 N N R Y N N 9.618 0.133 8.383 1.797 0.501 0.352 CA 6KM 2 6KM CA1 CA1 C 0 1 N N N N N N 12.337 1.363 9.325 -2.217 -0.123 -0.007 CA1 6KM 3 6KM CA2 CA2 C 0 1 N N N N N N 13.268 0.535 10.201 -3.633 0.365 0.161 CA2 6KM 4 6KM CA3 CA3 C 0 1 N N N N N N 14.322 1.411 10.877 -4.606 -0.717 -0.314 CA3 6KM 5 6KM C C C 0 1 N N N Y N Y 8.742 -1.115 8.325 2.951 -0.404 0.005 C 6KM 6 6KM O O O 0 1 N N N Y N Y 9.222 -2.190 8.488 3.555 -0.243 -1.030 O 6KM 7 6KM OA1 OA1 O 0 1 N N N N N N 12.632 1.618 8.205 -2.007 -1.228 -0.462 OA1 6KM 8 6KM CB CB C 0 1 N N N N N N 9.526 0.678 9.807 0.480 -0.205 0.026 CB 6KM 9 6KM SG SG S 0 1 N N N N N N 10.777 1.969 10.023 -0.906 0.881 0.443 SG 6KM 10 6KM H H1 H 0 1 N N N Y Y N 9.718 1.969 7.549 1.868 1.548 -1.418 H1 6KM 11 6KM H2 H2 H 0 1 N Y N Y Y N 9.123 0.822 6.551 1.169 2.391 -0.167 H2 6KM 12 6KM HA H4 H 0 1 N N N Y N N 10.660 -0.128 8.148 1.829 0.738 1.416 H4 6KM 13 6KM H5 H5 H 0 1 N N N N N N 12.674 0.028 10.975 -3.819 0.585 1.212 H5 6KM 14 6KM H6 H6 H 0 1 N N N N N N 13.774 -0.216 9.576 -3.778 1.269 -0.431 H6 6KM 15 6KM H7 H7 H 0 1 N N N N N N 14.976 0.784 11.500 -4.419 -0.937 -1.365 H7 6KM 16 6KM H8 H8 H 0 1 N N N N N N 14.924 1.918 10.109 -4.460 -1.621 0.278 H8 6KM 17 6KM H9 H9 H 0 1 N N N N N N 13.824 2.162 11.508 -5.629 -0.364 -0.192 H9 6KM 18 6KM H11 H11 H 0 1 N N N N N N 8.525 1.102 9.976 0.448 -0.442 -1.038 H11 6KM 19 6KM H12 H12 H 0 1 N N N N N N 9.706 -0.135 10.526 0.407 -1.126 0.605 H12 6KM 20 6KM OXT O1 O 0 1 N Y N Y N Y 7.451 -0.919 8.080 3.309 -1.388 0.845 O1 6KM 21 6KM HXT H3 H 0 1 N Y N Y N Y 7.001 -1.756 8.060 4.056 -1.942 0.578 H3 6KM 22 # 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 6KM N CA SING N N 1 6KM OA1 CA1 DOUB N N 2 6KM C CA SING N N 3 6KM C O DOUB N N 4 6KM CA CB SING N N 5 6KM CA1 SG SING N N 6 6KM CA1 CA2 SING N N 7 6KM CB SG SING N N 8 6KM CA2 CA3 SING N N 9 6KM N H SING N N 10 6KM N H2 SING N N 11 6KM CA HA SING N N 12 6KM CA2 H5 SING N N 13 6KM CA2 H6 SING N N 14 6KM CA3 H7 SING N N 15 6KM CA3 H8 SING N N 16 6KM CA3 H9 SING N N 17 6KM CB H11 SING N N 18 6KM CB H12 SING N N 19 6KM C OXT SING N N 20 6KM OXT HXT SING N N 21 # 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 6KM SMILES ACDLabs 12.01 "NC(CSC(CC)=O)C(=O)O" 6KM InChI InChI 1.03 "InChI=1S/C6H11NO3S/c1-2-5(8)11-3-4(7)6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1" 6KM InChIKey InChI 1.03 PFQQQKYLKYCDDY-BYPYZUCNSA-N 6KM SMILES_CANONICAL CACTVS 3.385 "CCC(=O)SC[C@H](N)C(O)=O" 6KM SMILES CACTVS 3.385 "CCC(=O)SC[CH](N)C(O)=O" 6KM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCC(=O)SC[C@@H](C(=O)O)N" 6KM SMILES "OpenEye OEToolkits" 2.0.4 "CCC(=O)SCC(C(=O)O)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 6KM "SYSTEMATIC NAME" ACDLabs 12.01 S-propanoyl-L-cysteine 6KM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{R})-2-azanyl-3-propanoylsulfanyl-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 6KM "Create component" 2016-04-22 RCSB 6KM "Initial release" 2017-03-01 RCSB 6KM "Modify backbone" 2023-11-03 PDBE #