data_KZ2 # _chem_comp.id KZ2 _chem_comp.name "1-benzothiophene-7-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H6 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-05 _chem_comp.pdbx_modified_date 2020-07-10 _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 178.208 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KZ2 _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 6S7M _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.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 KZ2 C7 C1 C 0 1 Y N N 86.664 41.949 110.905 -0.225 -2.672 0.000 C7 KZ2 1 KZ2 C6 C2 C 0 1 Y N N 86.884 42.932 111.856 1.087 -2.264 -0.000 C6 KZ2 2 KZ2 C8 C3 C 0 1 Y N N 85.651 41.025 111.071 -1.252 -1.745 0.001 C8 KZ2 3 KZ2 C3 C4 C 0 1 Y N N 85.208 43.665 115.042 2.703 1.059 -0.000 C3 KZ2 4 KZ2 C1 C5 C 0 1 Y N N 84.844 41.068 112.211 -0.961 -0.385 0.000 C1 KZ2 5 KZ2 C2 C6 C 0 1 Y N N 85.067 42.072 113.165 0.382 0.049 -0.000 C2 KZ2 6 KZ2 C5 C7 C 0 1 Y N N 86.084 43.028 113.000 1.415 -0.892 0.000 C5 KZ2 7 KZ2 O1 O1 O 0 1 N N N 83.134 39.933 113.429 -3.337 0.188 -0.000 O1 KZ2 8 KZ2 C C8 C 0 1 N N N 83.773 40.012 112.353 -2.055 0.603 -0.000 C KZ2 9 KZ2 O O2 O 0 1 N N N 83.577 39.260 111.375 -1.801 1.791 -0.001 O KZ2 10 KZ2 C4 C9 C 0 1 Y N N 86.133 43.940 114.102 2.724 -0.259 -0.000 C4 KZ2 11 KZ2 S S1 S 0 1 Y N N 84.218 42.311 114.660 1.061 1.672 0.000 S KZ2 12 KZ2 H1 H1 H 0 1 N N N 87.290 41.905 110.026 -0.457 -3.727 -0.004 H1 KZ2 13 KZ2 H2 H2 H 0 1 N N N 87.689 43.638 111.712 1.875 -3.002 -0.001 H2 KZ2 14 KZ2 H3 H3 H 0 1 N N N 85.482 40.268 110.319 -2.280 -2.078 0.001 H3 KZ2 15 KZ2 H4 H4 H 0 1 N N N 85.098 44.240 115.950 3.585 1.682 -0.001 H4 KZ2 16 KZ2 H5 H5 H 0 1 N N N 82.500 39.228 113.370 -4.020 0.873 -0.000 H5 KZ2 17 KZ2 H6 H6 H 0 1 N N N 86.834 44.758 114.172 3.644 -0.825 -0.001 H6 KZ2 18 # # 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 KZ2 C7 C8 DOUB Y N 1 KZ2 C7 C6 SING Y N 2 KZ2 C8 C1 SING Y N 3 KZ2 O C DOUB N N 4 KZ2 C6 C5 DOUB Y N 5 KZ2 C1 C SING N N 6 KZ2 C1 C2 DOUB Y N 7 KZ2 C O1 SING N N 8 KZ2 C5 C2 SING Y N 9 KZ2 C5 C4 SING Y N 10 KZ2 C2 S SING Y N 11 KZ2 C4 C3 DOUB Y N 12 KZ2 S C3 SING Y N 13 KZ2 C7 H1 SING N N 14 KZ2 C6 H2 SING N N 15 KZ2 C8 H3 SING N N 16 KZ2 C3 H4 SING N N 17 KZ2 O1 H5 SING N N 18 KZ2 C4 H6 SING N N 19 # # 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 KZ2 InChI InChI 1.03 "InChI=1S/C9H6O2S/c10-9(11)7-3-1-2-6-4-5-12-8(6)7/h1-5H,(H,10,11)" KZ2 InChIKey InChI 1.03 LJPSRTWIAXVPIS-UHFFFAOYSA-N KZ2 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc2ccsc12" KZ2 SMILES CACTVS 3.385 "OC(=O)c1cccc2ccsc12" KZ2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2ccsc2c(c1)C(=O)O" KZ2 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2ccsc2c(c1)C(=O)O" # _pdbx_chem_comp_identifier.comp_id KZ2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "1-benzothiophene-7-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 KZ2 "Create component" 2019-07-05 EBI KZ2 "Initial release" 2020-07-15 RCSB ##