data_61O # _chem_comp.id 61O _chem_comp.name "2-(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 2016-01-13 _chem_comp.pdbx_modified_date 2016-04-22 _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 61O _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 5HIP _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 61O C10 C1 C 0 1 Y N N -17.757 2.483 -9.207 0.940 0.511 -0.077 C10 61O 1 61O C13 C2 C 0 1 Y N N -18.761 1.694 -6.716 3.641 0.161 -0.014 C13 61O 2 61O C15 C3 C 0 1 Y N N -19.018 1.910 -9.051 1.751 1.143 0.865 C15 61O 3 61O C01 C4 C 0 1 Y N N -16.170 4.584 -11.819 -2.403 2.223 -0.218 C01 61O 4 61O C02 C5 C 0 1 Y N N -16.675 4.137 -10.600 -1.037 2.021 -0.216 C02 61O 5 61O C03 C6 C 0 1 Y N N -17.273 2.892 -10.472 -0.525 0.734 -0.080 C03 61O 6 61O C04 C7 C 0 1 Y N N -17.365 2.104 -11.640 -1.406 -0.355 0.055 C04 61O 7 61O C05 C8 C 0 1 Y N N -16.875 2.567 -12.854 -2.783 -0.130 0.050 C05 61O 8 61O C06 C9 C 0 1 Y N N -16.261 3.802 -12.964 -3.272 1.153 -0.080 C06 61O 9 61O C07 C10 C 0 1 N N N -17.940 0.704 -11.582 -0.878 -1.724 0.199 C07 61O 10 61O O08 O1 O 0 1 N N N -18.814 0.251 -12.386 0.318 -1.905 0.321 O08 61O 11 61O O09 O2 O 0 1 N N N -17.453 -0.043 -10.648 -1.721 -2.775 0.196 O09 61O 12 61O C11 C11 C 0 1 Y N N -17.019 2.684 -8.025 1.533 -0.332 -1.022 C11 61O 13 61O C12 C12 C 0 1 Y N N -17.510 2.280 -6.794 2.906 -0.502 -0.981 C12 61O 14 61O N14 N1 N 0 1 Y N N -19.493 1.530 -7.845 3.054 0.951 0.864 N14 61O 15 61O H131 H1 H 0 0 N N N -19.151 1.370 -5.763 4.713 0.030 0.021 H131 61O 16 61O H151 H2 H 0 0 N N N -19.637 1.765 -9.924 1.307 1.797 1.601 H151 61O 17 61O H011 H3 H 0 0 N N N -15.700 5.555 -11.875 -2.796 3.224 -0.324 H011 61O 18 61O H021 H4 H 0 0 N N N -16.599 4.776 -9.733 -0.366 2.861 -0.320 H021 61O 19 61O H051 H5 H 0 0 N N N -16.976 1.948 -13.733 -3.467 -0.960 0.152 H051 61O 20 61O H061 H6 H 0 0 N N N -15.866 4.147 -13.908 -4.338 1.324 -0.084 H061 61O 21 61O H1 H7 H 0 1 N N N -17.849 -0.905 -10.693 -1.328 -3.653 0.294 H1 61O 22 61O H111 H8 H 0 0 N N N -16.052 3.162 -8.079 0.935 -0.837 -1.766 H111 61O 23 61O H121 H9 H 0 0 N N N -16.920 2.422 -5.901 3.398 -1.145 -1.695 H121 61O 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 61O C06 C05 DOUB Y N 1 61O C06 C01 SING Y N 2 61O C05 C04 SING Y N 3 61O O08 C07 DOUB N N 4 61O C01 C02 DOUB Y N 5 61O C04 C07 SING N N 6 61O C04 C03 DOUB Y N 7 61O C07 O09 SING N N 8 61O C02 C03 SING Y N 9 61O C03 C10 SING N N 10 61O C10 C15 DOUB Y N 11 61O C10 C11 SING Y N 12 61O C15 N14 SING Y N 13 61O C11 C12 DOUB Y N 14 61O N14 C13 DOUB Y N 15 61O C12 C13 SING Y N 16 61O C13 H131 SING N N 17 61O C15 H151 SING N N 18 61O C01 H011 SING N N 19 61O C02 H021 SING N N 20 61O C05 H051 SING N N 21 61O C06 H061 SING N N 22 61O O09 H1 SING N N 23 61O C11 H111 SING N N 24 61O C12 H121 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 61O SMILES ACDLabs 12.01 "c1(cnccc1)c2ccccc2C(O)=O" 61O InChI InChI 1.03 "InChI=1S/C12H9NO2/c14-12(15)11-6-2-1-5-10(11)9-4-3-7-13-8-9/h1-8H,(H,14,15)" 61O InChIKey InChI 1.03 DRGNPLUCFXKUAL-UHFFFAOYSA-N 61O SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccccc1c2cccnc2" 61O SMILES CACTVS 3.385 "OC(=O)c1ccccc1c2cccnc2" 61O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(c(c1)c2cccnc2)C(=O)O" 61O SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(c(c1)c2cccnc2)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 61O "SYSTEMATIC NAME" ACDLabs 12.01 "2-(pyridin-3-yl)benzoic acid" 61O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-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 61O "Create component" 2016-01-13 EBI 61O "Initial release" 2016-04-27 RCSB #