data_5F8 # _chem_comp.id 5F8 _chem_comp.name "3-(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 2015-09-18 _chem_comp.pdbx_modified_date 2016-05-20 _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 5F8 _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 5DTS _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 5F8 O1 O1 O 0 1 N N N 35.167 -12.552 27.722 -4.438 0.439 -0.002 O1 5F8 1 5F8 C C1 C 0 1 N N N 34.253 -13.242 27.209 -3.163 0.873 0.001 C 5F8 2 5F8 O O2 O 0 1 N N N 33.186 -12.776 26.742 -2.927 2.065 0.004 O 5F8 3 5F8 C1 C2 C 0 1 Y N N 34.449 -14.737 27.154 -2.051 -0.100 0.001 C1 5F8 4 5F8 C6 C3 C 0 1 Y N N 35.721 -15.289 27.216 -2.320 -1.470 -0.003 C6 5F8 5 5F8 C5 C4 C 0 1 Y N N 35.887 -16.661 27.164 -1.281 -2.379 -0.003 C5 5F8 6 5F8 C4 C5 C 0 1 Y N N 34.786 -17.494 27.053 0.029 -1.941 0.000 C4 5F8 7 5F8 C3 C6 C 0 1 Y N N 33.500 -16.965 26.995 0.310 -0.575 0.004 C3 5F8 8 5F8 C2 C7 C 0 1 Y N N 33.349 -15.581 27.042 -0.730 0.348 -0.002 C2 5F8 9 5F8 C7 C8 C 0 1 Y N N 32.300 -17.853 26.908 1.719 -0.106 0.001 C7 5F8 10 5F8 C11 C9 C 0 1 Y N N 31.238 -17.553 26.072 2.012 1.256 -0.001 C11 5F8 11 5F8 N N1 N 0 1 Y N N 30.126 -18.302 25.985 3.261 1.673 -0.003 N 5F8 12 5F8 C10 C10 C 0 1 Y N N 30.058 -19.393 26.752 4.276 0.830 -0.003 C10 5F8 13 5F8 C9 C11 C 0 1 Y N N 31.062 -19.777 27.609 4.068 -0.537 -0.001 C9 5F8 14 5F8 C8 C12 C 0 1 Y N N 32.206 -18.995 27.689 2.772 -1.024 0.007 C8 5F8 15 5F8 H8 H1 H 0 1 N N N 34.922 -11.634 27.699 -5.131 1.113 -0.002 H8 5F8 16 5F8 H3 H2 H 0 1 N N N 36.584 -14.645 27.305 -3.342 -1.819 -0.005 H3 5F8 17 5F8 H2 H3 H 0 1 N N N 36.879 -17.085 27.210 -1.493 -3.438 -0.005 H2 5F8 18 5F8 H1 H4 H 0 1 N N N 34.927 -18.564 27.011 0.837 -2.657 0.000 H1 5F8 19 5F8 H H5 H 0 1 N N N 32.358 -15.155 26.990 -0.516 1.406 0.000 H 5F8 20 5F8 H7 H6 H 0 1 N N N 31.307 -16.669 25.456 1.207 1.976 -0.001 H7 5F8 21 5F8 H6 H7 H 0 1 N N N 29.170 -20.004 26.696 5.286 1.214 -0.005 H6 5F8 22 5F8 H5 H8 H 0 1 N N N 30.963 -20.670 28.208 4.907 -1.217 -0.001 H5 5F8 23 5F8 H4 H9 H 0 1 N N N 33.013 -19.272 28.351 2.580 -2.087 0.014 H4 5F8 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 5F8 N C11 DOUB Y N 1 5F8 N C10 SING Y N 2 5F8 C11 C7 SING Y N 3 5F8 O C DOUB N N 4 5F8 C10 C9 DOUB Y N 5 5F8 C7 C3 SING N N 6 5F8 C7 C8 DOUB Y N 7 5F8 C3 C2 DOUB Y N 8 5F8 C3 C4 SING Y N 9 5F8 C2 C1 SING Y N 10 5F8 C4 C5 DOUB Y N 11 5F8 C1 C SING N N 12 5F8 C1 C6 DOUB Y N 13 5F8 C5 C6 SING Y N 14 5F8 C O1 SING N N 15 5F8 C9 C8 SING Y N 16 5F8 O1 H8 SING N N 17 5F8 C6 H3 SING N N 18 5F8 C5 H2 SING N N 19 5F8 C4 H1 SING N N 20 5F8 C2 H SING N N 21 5F8 C11 H7 SING N N 22 5F8 C10 H6 SING N N 23 5F8 C9 H5 SING N N 24 5F8 C8 H4 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 5F8 SMILES ACDLabs 12.01 "OC(=O)c1cccc(c1)c2cccnc2" 5F8 InChI InChI 1.03 "InChI=1S/C12H9NO2/c14-12(15)10-4-1-3-9(7-10)11-5-2-6-13-8-11/h1-8H,(H,14,15)" 5F8 InChIKey InChI 1.03 PXASTGBSGPFLFJ-UHFFFAOYSA-N 5F8 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc(c1)c2cccnc2" 5F8 SMILES CACTVS 3.385 "OC(=O)c1cccc(c1)c2cccnc2" 5F8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)C(=O)O)c2cccnc2" 5F8 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)C(=O)O)c2cccnc2" # 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 5F8 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(pyridin-3-yl)benzoic acid" 5F8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-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 5F8 "Create component" 2015-09-18 EBI 5F8 "Initial release" 2016-05-25 RCSB #