data_PQM # _chem_comp.id PQM _chem_comp.name "4-(pyridin-3-yl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H9 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-21 _chem_comp.pdbx_modified_date 2020-02-14 _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 199.205 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PQM _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 6U30 _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 PQM C01 C1 C 0 1 Y N N 4.383 -2.017 19.324 -4.049 -1.154 0.004 C01 PQM 1 PQM C02 C2 C 0 1 Y N N 4.529 -0.623 19.321 -2.666 -1.215 0.004 C02 PQM 2 PQM C03 C3 C 0 1 Y N N 4.468 0.012 18.095 -1.949 -0.015 0.001 C03 PQM 3 PQM C04 C4 C 0 1 Y N N 4.271 -0.767 16.952 -2.651 1.189 -0.002 C04 PQM 4 PQM C06 C5 C 0 1 Y N N 4.195 -2.725 18.151 -4.671 0.081 -0.004 C06 PQM 5 PQM C07 C6 C 0 1 Y N N 4.619 1.530 17.900 -0.467 -0.023 0.001 C07 PQM 6 PQM C08 C7 C 0 1 Y N N 3.779 2.116 16.957 0.224 -1.235 -0.002 C08 PQM 7 PQM C09 C8 C 0 1 Y N N 3.829 3.474 16.686 1.601 -1.243 -0.003 C09 PQM 8 PQM C10 C9 C 0 1 Y N N 4.746 4.239 17.384 2.306 -0.037 -0.000 C10 PQM 9 PQM C11 C10 C 0 1 Y N N 5.604 3.689 18.350 1.613 1.177 0.003 C11 PQM 10 PQM C12 C11 C 0 1 Y N N 5.547 2.314 18.612 0.237 1.183 -0.003 C12 PQM 11 PQM C13 C12 C 0 1 N N N 4.769 5.709 17.034 3.782 -0.044 0.000 C13 PQM 12 PQM N05 N1 N 0 1 Y N N 4.128 -2.065 17.013 -3.968 1.197 -0.001 N05 PQM 13 PQM O14 O1 O 0 1 N N N 3.802 6.138 16.364 4.384 -1.100 -0.002 O14 PQM 14 PQM O15 O2 O 0 1 N N N 5.756 6.384 17.377 4.462 1.119 0.003 O15 PQM 15 PQM H1 H1 H 0 1 N N N 4.418 -2.550 20.263 -4.635 -2.061 0.007 H1 PQM 16 PQM H2 H2 H 0 1 N N N 4.682 -0.070 20.236 -2.154 -2.166 0.006 H2 PQM 17 PQM H3 H3 H 0 1 N N N 4.236 -0.282 15.988 -2.111 2.124 0.001 H3 PQM 18 PQM H4 H4 H 0 1 N N N 4.105 -3.801 18.168 -5.750 0.132 -0.008 H4 PQM 19 PQM H5 H5 H 0 1 N N N 3.072 1.498 16.424 -0.321 -2.167 -0.004 H5 PQM 20 PQM H6 H6 H 0 1 N N N 3.173 3.921 15.953 2.135 -2.182 -0.005 H6 PQM 21 PQM H7 H7 H 0 1 N N N 6.300 4.319 18.885 2.157 2.110 0.005 H7 PQM 22 PQM H8 H8 H 0 1 N N N 6.201 1.865 19.345 -0.299 2.120 -0.005 H8 PQM 23 PQM H9 H9 H 0 1 N N N 5.661 7.272 17.052 5.427 1.063 0.003 H9 PQM 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 PQM O14 C13 DOUB N N 1 PQM C09 C08 DOUB Y N 2 PQM C09 C10 SING Y N 3 PQM C04 N05 DOUB Y N 4 PQM C04 C03 SING Y N 5 PQM C08 C07 SING Y N 6 PQM N05 C06 SING Y N 7 PQM C13 O15 SING N N 8 PQM C13 C10 SING N N 9 PQM C10 C11 DOUB Y N 10 PQM C07 C03 SING N N 11 PQM C07 C12 DOUB Y N 12 PQM C03 C02 DOUB Y N 13 PQM C06 C01 DOUB Y N 14 PQM C11 C12 SING Y N 15 PQM C02 C01 SING Y N 16 PQM C01 H1 SING N N 17 PQM C02 H2 SING N N 18 PQM C04 H3 SING N N 19 PQM C06 H4 SING N N 20 PQM C08 H5 SING N N 21 PQM C09 H6 SING N N 22 PQM C11 H7 SING N N 23 PQM C12 H8 SING N N 24 PQM O15 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 PQM SMILES ACDLabs 12.01 "c1cc(cnc1)c2ccc(cc2)C(O)=O" PQM InChI InChI 1.03 "InChI=1S/C12H9NO2/c14-12(15)10-5-3-9(4-6-10)11-2-1-7-13-8-11/h1-8H,(H,14,15)" PQM InChIKey InChI 1.03 GYUKEVKPDRXPAB-UHFFFAOYSA-N PQM SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(cc1)c2cccnc2" PQM SMILES CACTVS 3.385 "OC(=O)c1ccc(cc1)c2cccnc2" PQM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)c2ccc(cc2)C(=O)O" PQM SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)c2ccc(cc2)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 PQM "SYSTEMATIC NAME" ACDLabs 12.01 "4-(pyridin-3-yl)benzoic acid" PQM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-pyridin-3-ylbenzoic 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 PQM "Create component" 2019-08-21 RCSB PQM "Initial release" 2020-02-19 RCSB ##