data_7NW # _chem_comp.id 7NW _chem_comp.name "2-methyl-1,3-thiazole-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H5 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-29 _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 143.164 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7NW _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 5MHM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 7NW O O1 O 0 1 N N N Y N Y 52.164 72.159 13.648 2.755 0.882 0.004 O1 7NW 1 7NW C C41 C 0 1 N N N Y N Y 51.494 72.096 12.626 2.021 -0.087 0.002 C41 7NW 2 7NW CA C4 C 0 1 Y N N Y N N 50.027 72.310 12.652 0.562 0.095 0.000 C4 7NW 3 7NW N N3 N 0 1 Y N N Y Y N 49.219 71.740 11.683 -0.302 -0.924 0.003 N3 7NW 4 7NW C2 C2 C 0 1 Y N N N N N 47.978 72.104 11.859 -1.547 -0.601 0.001 C2 7NW 5 7NW C3 C21 C 0 1 N N N N N N 46.855 71.597 11.014 -2.689 -1.586 0.003 C21 7NW 6 7NW S1 S1 S 0 1 Y N N N N N 47.711 73.177 13.189 -1.728 1.097 -0.004 S1 7NW 7 7NW C5 C5 C 0 1 Y N N N N N 49.392 73.096 13.557 -0.032 1.311 0.002 C5 7NW 8 7NW OXT OXT O 0 1 N Y N Y N Y 52.008 71.863 11.407 2.545 -1.329 -0.006 OXT 7NW 9 7NW H11 H1 H 0 1 N N N N N N 47.249 70.900 10.260 -2.964 -1.820 1.031 H1 7NW 10 7NW H21 H2 H 0 1 N N N N N N 46.125 71.075 11.650 -3.545 -1.150 -0.512 H2 7NW 11 7NW H31 H3 H 0 1 N N N N N N 46.364 72.443 10.510 -2.382 -2.498 -0.508 H3 7NW 12 7NW H4 H4 H 0 1 N N N N N N 49.870 73.597 14.386 0.481 2.261 0.006 H4 7NW 13 7NW HXT H5 H 0 1 N Y N Y N Y 52.950 71.759 11.475 3.510 -1.399 -0.005 H5 7NW 14 # 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 7NW C3 C2 SING N N 1 7NW N C2 DOUB Y N 2 7NW N CA SING Y N 3 7NW C2 S1 SING Y N 4 7NW C CA SING N N 5 7NW C O DOUB N N 6 7NW CA C5 DOUB Y N 7 7NW S1 C5 SING Y N 8 7NW C OXT SING N N 9 7NW C3 H11 SING N N 10 7NW C3 H21 SING N N 11 7NW C3 H31 SING N N 12 7NW C5 H4 SING N N 13 7NW OXT HXT SING N N 14 # 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 7NW InChI InChI 1.03 "InChI=1S/C5H5NO2S/c1-3-6-4(2-9-3)5(7)8/h2H,1H3,(H,7,8)" 7NW InChIKey InChI 1.03 ZHDRDZMTEOIWSX-UHFFFAOYSA-N 7NW SMILES_CANONICAL CACTVS 3.385 "Cc1scc(n1)C(O)=O" 7NW SMILES CACTVS 3.385 "Cc1scc(n1)C(O)=O" 7NW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1nc(cs1)C(=O)O" 7NW SMILES "OpenEye OEToolkits" 2.0.6 "Cc1nc(cs1)C(=O)O" # _pdbx_chem_comp_identifier.comp_id 7NW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-methyl-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 7NW "Create component" 2016-11-29 EBI 7NW "Initial release" 2017-12-20 RCSB 7NW "Modify component atom id" 2023-07-17 PDBE 7NW "Modify backbone" 2023-11-03 PDBE #