data_PQS # _chem_comp.id PQS _chem_comp.name "4-(pyridin-2-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 2019-08-22 _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 PQS _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 6U3K _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 PQS C10 C1 C 0 1 Y N N 4.496 4.030 17.715 2.295 -0.036 0.001 C10 PQS 1 PQS C11 C2 C 0 1 Y N N 5.198 3.683 18.856 1.585 -1.239 -0.001 C11 PQS 2 PQS C12 C3 C 0 1 Y N N 4.930 2.463 19.458 0.208 -1.225 -0.001 C12 PQS 3 PQS C13 C4 C 0 1 N N N 4.754 5.360 17.045 3.772 -0.049 0.001 C13 PQS 4 PQS C01 C5 C 0 1 Y N N 2.648 -0.712 21.492 -4.025 1.215 -0.001 C01 PQS 5 PQS C02 C6 C 0 1 Y N N 3.059 0.426 20.827 -2.640 1.219 -0.001 C02 PQS 6 PQS C03 C7 C 0 1 Y N N 3.601 0.300 19.554 -1.960 0.003 -0.002 C03 PQS 7 PQS C05 C8 C 0 1 Y N N 3.291 -1.948 19.551 -3.945 -1.175 0.002 C05 PQS 8 PQS C06 C9 C 0 1 Y N N 2.762 -1.930 20.830 -4.684 -0.005 0.003 C06 PQS 9 PQS C07 C10 C 0 1 Y N N 3.984 1.622 18.894 -0.477 -0.011 -0.001 C07 PQS 10 PQS C08 C11 C 0 1 Y N N 3.278 1.979 17.762 0.230 1.191 0.001 C08 PQS 11 PQS C09 C12 C 0 1 Y N N 3.537 3.200 17.161 1.607 1.180 -0.004 C09 PQS 12 PQS N04 N1 N 0 1 Y N N 3.688 -0.853 18.937 -2.629 -1.144 -0.002 N04 PQS 13 PQS O14 O1 O 0 1 N N N 3.832 5.805 16.315 4.370 -1.106 -0.000 O14 PQS 14 PQS O15 O2 O 0 1 N N N 5.815 5.993 17.263 4.456 1.112 0.002 O15 PQS 15 PQS H1 H1 H 0 1 N N N 5.940 4.350 19.270 2.116 -2.180 -0.002 H1 PQS 16 PQS H2 H2 H 0 1 N N N 5.453 2.171 20.357 -0.340 -2.155 -0.002 H2 PQS 17 PQS H3 H3 H 0 1 N N N 2.250 -0.658 22.495 -4.579 2.142 -0.001 H3 PQS 18 PQS H4 H4 H 0 1 N N N 2.961 1.397 21.288 -2.095 2.151 -0.001 H4 PQS 19 PQS H5 H5 H 0 1 N N N 3.381 -2.894 19.038 -4.455 -2.127 0.006 H5 PQS 20 PQS H6 H6 H 0 1 N N N 2.443 -2.846 21.306 -5.763 -0.042 0.007 H6 PQS 21 PQS H7 H7 H 0 1 N N N 2.533 1.314 17.350 -0.302 2.131 0.002 H7 PQS 22 PQS H8 H8 H 0 1 N N N 2.999 3.500 16.274 2.155 2.111 -0.002 H8 PQS 23 PQS H9 H9 H 0 1 N N N 5.791 6.822 16.800 5.421 1.052 0.002 H9 PQS 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 PQS O14 C13 DOUB N N 1 PQS C13 O15 SING N N 2 PQS C13 C10 SING N N 3 PQS C09 C10 DOUB Y N 4 PQS C09 C08 SING Y N 5 PQS C10 C11 SING Y N 6 PQS C08 C07 DOUB Y N 7 PQS C11 C12 DOUB Y N 8 PQS C07 C12 SING Y N 9 PQS C07 C03 SING N N 10 PQS N04 C05 DOUB Y N 11 PQS N04 C03 SING Y N 12 PQS C05 C06 SING Y N 13 PQS C03 C02 DOUB Y N 14 PQS C02 C01 SING Y N 15 PQS C06 C01 DOUB Y N 16 PQS C11 H1 SING N N 17 PQS C12 H2 SING N N 18 PQS C01 H3 SING N N 19 PQS C02 H4 SING N N 20 PQS C05 H5 SING N N 21 PQS C06 H6 SING N N 22 PQS C08 H7 SING N N 23 PQS C09 H8 SING N N 24 PQS 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 PQS SMILES ACDLabs 12.01 "c2(ccc(c1ccccn1)cc2)C(O)=O" PQS InChI InChI 1.03 "InChI=1S/C12H9NO2/c14-12(15)10-6-4-9(5-7-10)11-3-1-2-8-13-11/h1-8H,(H,14,15)" PQS InChIKey InChI 1.03 AQIPNZHMXANQRC-UHFFFAOYSA-N PQS SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(cc1)c2ccccn2" PQS SMILES CACTVS 3.385 "OC(=O)c1ccc(cc1)c2ccccn2" PQS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)c2ccc(cc2)C(=O)O" PQS SMILES "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)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 PQS "SYSTEMATIC NAME" ACDLabs 12.01 "4-(pyridin-2-yl)benzoic acid" PQS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-pyridin-2-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 PQS "Create component" 2019-08-22 RCSB PQS "Initial release" 2020-02-19 RCSB ##