data_1KC # _chem_comp.id 1KC _chem_comp.name "(3S)-7-methylsulfanyl-3-oxidanyl-hept-4-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H14 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-04 _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 190.260 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1KC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4IWL _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 1KC CB CAS C 0 1 N N N Y N N 80.373 45.371 35.352 -2.563 -0.625 0.491 CAS 1KC 1 1KC C CBA C 0 1 N N N Y N Y 81.217 45.406 36.628 -4.004 -0.529 0.059 CBA 1KC 2 1KC O OAH O 0 1 N N N Y N Y 82.307 44.855 36.654 -4.430 0.506 -0.397 OAH 1KC 3 1KC O1 OAX O 0 1 N N N Y Y N 81.471 47.145 34.058 -1.824 0.981 -1.157 OAX 1KC 4 1KC CA CBI C 0 1 N N S Y N N 80.234 46.683 34.601 -1.867 0.715 0.246 CBI 1KC 5 1KC CAO CAO C 0 1 N N N N N N 79.442 47.744 35.359 -0.463 0.658 0.790 CAO 1KC 6 1KC CAM CAM C 0 1 N N N N N N 79.033 48.916 34.722 0.553 0.938 0.011 CAM 1KC 7 1KC CAP CAP C 0 1 N N N N N N 79.935 50.127 34.831 1.957 0.881 0.554 CAP 1KC 8 1KC CAQ CAQ C 0 1 N N N N N N 79.281 51.483 34.987 2.803 -0.053 -0.314 CAQ 1KC 9 1KC SAY SAY S 0 1 N N N N N N 79.063 52.096 36.639 4.493 -0.122 0.340 SAY 1KC 10 1KC CAB CAB C 0 1 N N N N N N 78.978 50.715 37.760 5.327 -1.258 -0.802 CAB 1KC 11 1KC H3 H1 H 0 1 N N N Y N N 79.363 45.034 35.628 -2.517 -0.870 1.552 H1 1KC 12 1KC H4 H2 H 0 1 N N N Y N N 80.830 44.640 34.668 -2.063 -1.404 -0.084 H2 1KC 13 1KC HA H35 H 0 1 N N N Y N N 79.605 46.439 33.732 -2.420 1.509 0.750 H35 1KC 14 1KC H36 H36 H 0 1 N N N N N N 79.196 47.586 36.399 -0.293 0.386 1.821 H36 1KC 15 1KC H38 H38 H 0 1 N N N N N N 78.105 48.958 34.170 0.384 1.210 -1.020 H38 1KC 16 1KC H40 H40 H 0 1 N N N N N N 80.585 49.974 35.705 2.392 1.881 0.543 H40 1KC 17 1KC H41 H41 H 0 1 N N N N N N 80.549 50.162 33.919 1.936 0.506 1.578 H41 1KC 18 1KC H42 H42 H 0 1 N N N N N N 79.899 52.212 34.443 2.368 -1.052 -0.302 H42 1KC 19 1KC H43 H43 H 0 1 N N N N N N 78.286 51.426 34.522 2.824 0.322 -1.337 H43 1KC 20 1KC H44 H44 H 0 1 N N N N N N 78.843 51.084 38.787 4.829 -2.227 -0.778 H44 1KC 21 1KC H45 H45 H 0 1 N N N N N N 78.128 50.073 37.486 5.285 -0.853 -1.813 H45 1KC 22 1KC H46 H46 H 0 1 N N N N N N 79.911 50.135 37.698 6.368 -1.377 -0.501 H46 1KC 23 1KC H H3 H 0 1 N Y N Y Y N 81.330 47.965 33.600 -1.347 0.314 -1.669 H3 1KC 24 1KC OXT OXT O 0 1 N Y N Y N Y ? ? ? -4.814 -1.592 0.181 OXT 1KC 25 1KC HXT HXT H 0 1 N Y N Y N Y ? ? ? -5.729 -1.483 -0.109 HXT 1KC 26 # 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 1KC O1 CA SING N N 1 1KC CA CB SING N N 2 1KC CA CAO SING N N 3 1KC CAM CAP SING N N 4 1KC CAM CAO DOUB N Z 5 1KC CAP CAQ SING N N 6 1KC CAQ SAY SING N N 7 1KC CB C SING N N 8 1KC C O DOUB N N 9 1KC SAY CAB SING N N 10 1KC CB H3 SING N N 11 1KC CB H4 SING N N 12 1KC CA HA SING N N 13 1KC CAO H36 SING N N 14 1KC CAM H38 SING N N 15 1KC CAP H40 SING N N 16 1KC CAP H41 SING N N 17 1KC CAQ H42 SING N N 18 1KC CAQ H43 SING N N 19 1KC CAB H44 SING N N 20 1KC CAB H45 SING N N 21 1KC CAB H46 SING N N 22 1KC O1 H SING N N 23 1KC C OXT SING N N 24 1KC 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 1KC InChI InChI 1.03 "InChI=1S/C8H14O3S/c1-12-5-3-2-4-7(9)6-8(10)11/h2,4,7,9H,3,5-6H2,1H3,(H,10,11)/b4-2-/t7-/m1/s1" 1KC InChIKey InChI 1.03 XJDXZZBSTXLALG-DQZUBPPWSA-N 1KC SMILES_CANONICAL CACTVS 3.370 "CSCC\C=C/[C@@H](O)CC(O)=O" 1KC SMILES CACTVS 3.370 "CSCCC=C[CH](O)CC(O)=O" 1KC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CSCCC=C[C@H](CC(=O)O)O" 1KC SMILES "OpenEye OEToolkits" 1.7.6 "CSCCC=CC(CC(=O)O)O" # _pdbx_chem_comp_identifier.comp_id 1KC _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.7.6 _pdbx_chem_comp_identifier.identifier "(3S)-7-methylsulfanyl-3-oxidanyl-hept-4-enoic 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 1KC "Create component" 2013-03-04 RCSB 1KC "Initial release" 2014-03-05 RCSB 1KC "Modify backbone" 2023-11-03 PDBE #