data_AVA # _chem_comp.id AVA _chem_comp.name "3-pyridin-2-ylbenzoic 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 2017-07-27 _chem_comp.pdbx_modified_date 2018-01-05 _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 AVA _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 5QB0 _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 AVA C1 C1 C 0 1 Y N N 96.310 250.977 6.167 2.043 -0.100 -0.002 C1 AVA 1 AVA C2 C2 C 0 1 Y N N 96.596 250.916 7.526 0.726 0.356 -0.002 C2 AVA 2 AVA C3 C3 C 0 1 Y N N 96.638 249.701 8.205 -0.322 -0.559 -0.002 C3 AVA 3 AVA C4 C4 C 0 1 Y N N 96.971 249.663 9.650 -1.726 -0.082 -0.002 C4 AVA 4 AVA C5 C5 C 0 1 Y N N 98.225 249.270 10.105 -2.770 -1.004 -0.002 C5 AVA 5 AVA C6 C6 C 0 1 Y N N 98.473 249.284 11.464 -4.075 -0.544 -0.002 C6 AVA 6 AVA O1 O1 O 0 1 N N N 97.262 253.077 5.669 4.433 0.422 -0.002 O1 AVA 7 AVA N N1 N 0 1 Y N N 95.996 250.053 10.489 -1.978 1.221 0.004 N AVA 8 AVA C C7 C 0 1 N N N 96.294 252.311 5.462 3.161 0.865 -0.001 C AVA 9 AVA O O2 O 0 1 N N N 95.306 252.588 4.723 2.934 2.058 0.000 O AVA 10 AVA C10 C8 C 0 1 Y N N 96.103 248.581 6.135 1.258 -2.375 0.007 C10 AVA 11 AVA C11 C9 C 0 1 Y N N 96.067 249.796 5.474 2.302 -1.473 0.002 C11 AVA 12 AVA C7 C10 C 0 1 Y N N 97.484 249.677 12.332 -4.294 0.827 -0.002 C7 AVA 13 AVA C8 C11 C 0 1 Y N N 96.268 250.051 11.803 -3.210 1.686 0.004 C8 AVA 14 AVA C9 C12 C 0 1 Y N N 96.382 248.532 7.490 -0.049 -1.927 -0.003 C9 AVA 15 AVA H H1 H 0 1 N N N 96.790 251.831 8.067 0.519 1.416 -0.000 H AVA 16 AVA H1 H2 H 0 1 N N N 98.990 248.960 9.409 -2.563 -2.065 -0.003 H1 AVA 17 AVA H2 H3 H 0 1 N N N 99.440 248.987 11.842 -4.905 -1.235 -0.003 H2 AVA 18 AVA H8 H4 H 0 1 N N N 97.134 253.886 5.188 5.131 1.091 -0.001 H8 AVA 19 AVA H6 H5 H 0 1 N N N 95.913 247.667 5.592 1.463 -3.435 0.006 H6 AVA 20 AVA H7 H6 H 0 1 N N N 95.850 249.827 4.417 3.322 -1.829 0.010 H7 AVA 21 AVA H3 H7 H 0 1 N N N 97.654 249.692 13.398 -5.300 1.218 -0.002 H3 AVA 22 AVA H4 H8 H 0 1 N N N 95.489 250.360 12.485 -3.377 2.753 0.010 H4 AVA 23 AVA H5 H9 H 0 1 N N N 96.402 247.579 7.998 -0.862 -2.638 0.001 H5 AVA 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 AVA O C DOUB N N 1 AVA C O1 SING N N 2 AVA C C1 SING N N 3 AVA C11 C10 DOUB Y N 4 AVA C11 C1 SING Y N 5 AVA C10 C9 SING Y N 6 AVA C1 C2 DOUB Y N 7 AVA C9 C3 DOUB Y N 8 AVA C2 C3 SING Y N 9 AVA C3 C4 SING N N 10 AVA C4 C5 DOUB Y N 11 AVA C4 N SING Y N 12 AVA C5 C6 SING Y N 13 AVA N C8 DOUB Y N 14 AVA C6 C7 DOUB Y N 15 AVA C8 C7 SING Y N 16 AVA C2 H SING N N 17 AVA C5 H1 SING N N 18 AVA C6 H2 SING N N 19 AVA O1 H8 SING N N 20 AVA C10 H6 SING N N 21 AVA C11 H7 SING N N 22 AVA C7 H3 SING N N 23 AVA C8 H4 SING N N 24 AVA C9 H5 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 AVA InChI InChI 1.03 "InChI=1S/C12H9NO2/c14-12(15)10-5-3-4-9(8-10)11-6-1-2-7-13-11/h1-8H,(H,14,15)" AVA InChIKey InChI 1.03 IRXFQXMHMRTLIR-UHFFFAOYSA-N AVA SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc(c1)c2ccccn2" AVA SMILES CACTVS 3.385 "OC(=O)c1cccc(c1)c2ccccn2" AVA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)c2cccc(c2)C(=O)O" AVA SMILES "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)c2cccc(c2)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 AVA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-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 AVA "Create component" 2017-07-27 RCSB AVA "Initial release" 2018-01-10 RCSB #