data_5F3 # _chem_comp.id 5F3 _chem_comp.name "3,5-di(pyridin-4-yl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H12 N2 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 276.289 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5F3 _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 5DTK _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 5F3 C11 C1 C 0 1 N N N 7.454 39.233 147.443 0.037 3.541 -0.002 C11 5F3 1 5F3 C12 C2 C 0 1 Y N N 5.542 39.171 142.844 -2.512 -0.735 0.002 C12 5F3 2 5F3 C7 C3 C 0 1 Y N N 6.340 38.515 143.907 -1.217 -0.009 -0.000 C7 5F3 3 5F3 C8 C4 C 0 1 Y N N 6.520 39.148 145.133 -1.200 1.382 -0.000 C8 5F3 4 5F3 C9 C5 C 0 1 Y N N 7.292 38.563 146.129 0.017 2.064 -0.001 C9 5F3 5 5F3 C10 C6 C 0 1 Y N N 7.899 37.339 145.896 1.215 1.349 -0.002 C10 5F3 6 5F3 C2 C7 C 0 1 Y N N 8.779 33.069 144.943 4.861 -0.885 -0.001 C2 5F3 7 5F3 N1 N1 N 0 1 Y N N 4.108 40.530 140.850 -4.899 -2.073 0.003 N1 5F3 8 5F3 C6 C8 C 0 1 Y N N 6.949 37.274 143.702 -0.020 -0.721 0.004 C6 5F3 9 5F3 C5 C9 C 0 1 Y N N 7.742 36.677 144.686 1.195 -0.042 -0.002 C5 5F3 10 5F3 C4 C10 C 0 1 Y N N 8.431 35.385 144.451 2.470 -0.802 0.002 C4 5F3 11 5F3 O O1 O 0 1 N N N 6.895 40.286 147.702 -1.007 4.163 -0.001 O 5F3 12 5F3 O1 O2 O 0 1 N N N 8.215 38.600 148.284 1.212 4.199 0.003 O1 5F3 13 5F3 C3 C11 C 0 1 Y N N 8.047 34.228 145.118 3.700 -0.140 -0.005 C3 5F3 14 5F3 N N2 N 0 1 Y N N 9.854 32.983 144.154 4.820 -2.204 0.004 N 5F3 15 5F3 C1 C12 C 0 1 Y N N 10.212 34.098 143.510 3.680 -2.867 0.004 C1 5F3 16 5F3 C C13 C 0 1 Y N N 9.542 35.300 143.622 2.472 -2.200 0.000 C 5F3 17 5F3 C16 C14 C 0 1 Y N N 4.409 39.919 143.147 -3.724 -0.040 0.003 C16 5F3 18 5F3 C15 C15 C 0 1 Y N N 3.736 40.575 142.133 -4.905 -0.754 0.004 C15 5F3 19 5F3 C14 C16 C 0 1 Y N N 5.188 39.798 140.563 -3.777 -2.767 -0.008 C14 5F3 20 5F3 C13 C17 C 0 1 Y N N 5.925 39.114 141.509 -2.552 -2.132 -0.004 C13 5F3 21 5F3 H5 H1 H 0 1 N N N 6.054 40.106 145.312 -2.128 1.934 0.000 H5 5F3 22 5F3 H6 H2 H 0 1 N N N 8.505 36.892 146.670 2.158 1.876 -0.004 H6 5F3 23 5F3 H2 H3 H 0 1 N N N 8.464 32.183 145.474 5.817 -0.382 -0.006 H2 5F3 24 5F3 H4 H4 H 0 1 N N N 6.803 36.764 142.761 -0.035 -1.801 0.008 H4 5F3 25 5F3 H7 H5 H 0 1 N N N 8.256 39.084 149.101 1.175 5.165 0.006 H7 5F3 26 5F3 H3 H6 H 0 1 N N N 7.184 34.234 145.767 3.742 0.939 -0.013 H3 5F3 27 5F3 H1 H7 H 0 1 N N N 11.076 34.056 142.864 3.691 -3.947 0.003 H1 5F3 28 5F3 H H8 H 0 1 N N N 9.878 36.165 143.070 1.542 -2.749 0.001 H 5F3 29 5F3 H11 H9 H 0 1 N N N 4.058 39.987 144.166 -3.737 1.040 0.004 H11 5F3 30 5F3 H10 H10 H 0 1 N N N 2.863 41.155 142.392 -5.847 -0.225 0.005 H10 5F3 31 5F3 H9 H11 H 0 1 N N N 5.503 39.738 139.532 -3.818 -3.846 -0.009 H9 5F3 32 5F3 H8 H12 H 0 1 N N N 6.791 38.540 141.215 -1.637 -2.706 -0.014 H8 5F3 33 # 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 5F3 C14 N1 DOUB Y N 1 5F3 C14 C13 SING Y N 2 5F3 N1 C15 SING Y N 3 5F3 C13 C12 DOUB Y N 4 5F3 C15 C16 DOUB Y N 5 5F3 C12 C16 SING Y N 6 5F3 C12 C7 SING N N 7 5F3 C1 C DOUB Y N 8 5F3 C1 N SING Y N 9 5F3 C C4 SING Y N 10 5F3 C6 C7 DOUB Y N 11 5F3 C6 C5 SING Y N 12 5F3 C7 C8 SING Y N 13 5F3 N C2 DOUB Y N 14 5F3 C4 C5 SING N N 15 5F3 C4 C3 DOUB Y N 16 5F3 C5 C10 DOUB Y N 17 5F3 C2 C3 SING Y N 18 5F3 C8 C9 DOUB Y N 19 5F3 C10 C9 SING Y N 20 5F3 C9 C11 SING N N 21 5F3 C11 O DOUB N N 22 5F3 C11 O1 SING N N 23 5F3 C8 H5 SING N N 24 5F3 C10 H6 SING N N 25 5F3 C2 H2 SING N N 26 5F3 C6 H4 SING N N 27 5F3 O1 H7 SING N N 28 5F3 C3 H3 SING N N 29 5F3 C1 H1 SING N N 30 5F3 C H SING N N 31 5F3 C16 H11 SING N N 32 5F3 C15 H10 SING N N 33 5F3 C14 H9 SING N N 34 5F3 C13 H8 SING N N 35 # 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 5F3 SMILES ACDLabs 12.01 "C(=O)(O)c2cc(c1ccncc1)cc(c2)c3ccncc3" 5F3 InChI InChI 1.03 "InChI=1S/C17H12N2O2/c20-17(21)16-10-14(12-1-5-18-6-2-12)9-15(11-16)13-3-7-19-8-4-13/h1-11H,(H,20,21)" 5F3 InChIKey InChI 1.03 NNTKTJCJOPINGZ-UHFFFAOYSA-N 5F3 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cc(cc(c1)c2ccncc2)c3ccncc3" 5F3 SMILES CACTVS 3.385 "OC(=O)c1cc(cc(c1)c2ccncc2)c3ccncc3" 5F3 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cnccc1c2cc(cc(c2)C(=O)O)c3ccncc3" 5F3 SMILES "OpenEye OEToolkits" 1.9.2 "c1cnccc1c2cc(cc(c2)C(=O)O)c3ccncc3" # 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 5F3 "SYSTEMATIC NAME" ACDLabs 12.01 "3,5-di(pyridin-4-yl)benzoic acid" 5F3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3,5-dipyridin-4-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 5F3 "Create component" 2015-09-18 EBI 5F3 "Initial release" 2016-05-25 RCSB #