data_0K7 # _chem_comp.id 0K7 _chem_comp.name "2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H9 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms MO07123 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-30 _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 219.260 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0K7 _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 4DHL _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 0K7 CAF CAF C 0 1 Y N N -70.358 32.943 -45.741 -2.205 1.134 0.007 CAF 0K7 1 0K7 CAD CAD C 0 1 Y N N -70.553 32.998 -47.120 -3.553 0.843 0.003 CAD 0K7 2 0K7 CAL CAL C 0 1 Y N N -71.380 33.973 -47.670 -3.980 -0.473 -0.002 CAL 0K7 3 0K7 CAA CAA C 0 1 N N N -71.586 34.033 -49.190 -5.455 -0.784 -0.005 CAA 0K7 4 0K7 CAE CAE C 0 1 Y N N -72.016 34.886 -46.830 -3.059 -1.505 -0.003 CAE 0K7 5 0K7 CAG CAG C 0 1 Y N N -71.822 34.820 -45.449 -1.707 -1.228 0.001 CAG 0K7 6 0K7 CAM CAM C 0 1 Y N N -70.977 33.857 -44.889 -1.270 0.097 0.006 CAM 0K7 7 0K7 CAO CAO C 0 1 Y N N -70.810 33.782 -43.494 0.177 0.403 0.004 CAO 0K7 8 0K7 NAI NAI N 0 1 Y N N -70.157 32.887 -42.720 1.128 -0.481 0.003 NAI 0K7 9 0K7 SAJ SAJ S 0 1 Y N N -71.542 34.886 -42.437 0.873 2.018 -0.004 SAJ 0K7 10 0K7 CAH CAH C 0 1 Y N N -70.975 34.188 -41.005 2.451 1.359 -0.001 CAH 0K7 11 0K7 CAN CAN C 0 1 Y N N -70.259 33.116 -41.385 2.364 -0.001 0.002 CAN 0K7 12 0K7 CAK CAK C 0 1 N N N -69.589 32.255 -40.313 3.551 -0.871 -0.000 CAK 0K7 13 0K7 OAC OAC O 0 1 N N N -69.838 32.555 -39.136 3.405 -2.211 -0.000 OAC 0K7 14 0K7 OAB OAB O 0 1 N N N -68.885 31.293 -40.635 4.664 -0.381 -0.001 OAB 0K7 15 0K7 H1 H1 H 0 1 N N N -69.717 32.180 -45.325 -1.873 2.161 0.007 H1 0K7 16 0K7 H2 H2 H 0 1 N N N -70.062 32.283 -47.763 -4.278 1.644 0.004 H2 0K7 17 0K7 H3 H3 H 0 1 N N N -72.446 33.406 -49.469 -5.808 -0.856 -1.034 H3 0K7 18 0K7 H4 H4 H 0 1 N N N -71.777 35.073 -49.493 -5.628 -1.731 0.505 H4 0K7 19 0K7 H5 H5 H 0 1 N N N -70.683 33.663 -49.697 -5.995 0.010 0.510 H5 0K7 20 0K7 H6 H6 H 0 1 N N N -72.660 35.646 -47.248 -3.398 -2.531 -0.007 H6 0K7 21 0K7 H7 H7 H 0 1 N N N -72.331 35.522 -44.805 -0.989 -2.034 -0.000 H7 0K7 22 0K7 H8 H8 H 0 1 N N N -71.151 34.532 -39.996 3.369 1.929 -0.005 H8 0K7 23 0K7 H9 H9 H 0 1 N N N -69.409 31.939 -38.554 4.214 -2.741 -0.001 H9 0K7 24 # # 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 0K7 CAA CAL SING N N 1 0K7 CAL CAD DOUB Y N 2 0K7 CAL CAE SING Y N 3 0K7 CAD CAF SING Y N 4 0K7 CAE CAG DOUB Y N 5 0K7 CAF CAM DOUB Y N 6 0K7 CAG CAM SING Y N 7 0K7 CAM CAO SING N N 8 0K7 CAO NAI DOUB Y N 9 0K7 CAO SAJ SING Y N 10 0K7 NAI CAN SING Y N 11 0K7 SAJ CAH SING Y N 12 0K7 CAN CAH DOUB Y N 13 0K7 CAN CAK SING N N 14 0K7 OAB CAK DOUB N N 15 0K7 CAK OAC SING N N 16 0K7 CAF H1 SING N N 17 0K7 CAD H2 SING N N 18 0K7 CAA H3 SING N N 19 0K7 CAA H4 SING N N 20 0K7 CAA H5 SING N N 21 0K7 CAE H6 SING N N 22 0K7 CAG H7 SING N N 23 0K7 CAH H8 SING N N 24 0K7 OAC H9 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 0K7 SMILES ACDLabs 12.01 "O=C(O)c1nc(sc1)c2ccc(cc2)C" 0K7 InChI InChI 1.03 "InChI=1S/C11H9NO2S/c1-7-2-4-8(5-3-7)10-12-9(6-15-10)11(13)14/h2-6H,1H3,(H,13,14)" 0K7 InChIKey InChI 1.03 MTVWIZYQYPRZGZ-UHFFFAOYSA-N 0K7 SMILES_CANONICAL CACTVS 3.370 "Cc1ccc(cc1)c2scc(n2)C(O)=O" 0K7 SMILES CACTVS 3.370 "Cc1ccc(cc1)c2scc(n2)C(O)=O" 0K7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)c2nc(cs2)C(=O)O" 0K7 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)c2nc(cs2)C(=O)O" # # 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 0K7 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid" 0K7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(4-methylphenyl)-1,3-thiazole-4-carboxylic 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 0K7 "Create component" 2012-01-30 RCSB 0K7 "Initial release" 2012-12-07 RCSB 0K7 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 0K7 _pdbx_chem_comp_synonyms.name MO07123 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##