data_V7V # _chem_comp.id V7V _chem_comp.name "3-[3-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H10 N4 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 266.255 _chem_comp.one_letter_code ? _chem_comp.three_letter_code V7V _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 5QAU _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 V7V N N1 N 0 1 Y N N 72.520 235.265 37.212 -3.964 -1.379 -0.005 N V7V 1 V7V C C1 C 0 1 N N N 79.559 230.729 34.847 4.929 0.334 -0.008 C V7V 2 V7V O O1 O 0 1 N N N 80.658 230.127 34.784 6.067 -0.387 -0.013 O V7V 3 V7V C1 C2 C 0 1 Y N N 79.581 232.225 35.045 3.620 -0.353 -0.002 C1 V7V 4 V7V C10 C3 C 0 1 Y N N 76.060 234.612 36.247 -1.274 -0.133 0.007 C10 V7V 5 V7V C11 C4 C 0 1 Y N N 79.599 234.988 35.346 1.168 -1.657 0.010 C11 V7V 6 V7V C12 C5 C 0 1 Y N N 80.789 234.299 35.190 2.339 -2.390 0.011 C12 V7V 7 V7V C13 C6 C 0 1 Y N N 80.782 232.924 35.038 3.562 -1.748 0.005 C13 V7V 8 V7V C2 C7 C 0 1 Y N N 78.388 232.924 35.208 2.441 0.391 0.003 C2 V7V 9 V7V C3 C8 C 0 1 Y N N 78.379 234.313 35.348 1.214 -0.263 0.009 C3 V7V 10 V7V C4 C9 C 0 1 Y N N 77.093 235.055 35.418 -0.047 0.521 0.007 C4 V7V 11 V7V C5 C10 C 0 1 Y N N 76.866 236.171 34.613 -0.002 1.915 0.006 C5 V7V 12 V7V C6 C11 C 0 1 Y N N 75.640 236.813 34.621 -1.173 2.647 0.004 C6 V7V 13 V7V C7 C12 C 0 1 Y N N 74.620 236.353 35.433 -2.395 2.004 0.004 C7 V7V 14 V7V C8 C13 C 0 1 Y N N 74.822 235.251 36.254 -2.453 0.610 0.006 C8 V7V 15 V7V C9 C14 C 0 1 Y N N 73.745 234.768 37.136 -3.763 -0.078 -0.001 C9 V7V 16 V7V N1 N2 N 0 1 Y N N 71.868 234.519 38.142 -5.221 -1.640 -0.011 N1 V7V 17 V7V N2 N3 N 0 1 Y N N 72.646 233.602 38.622 -5.906 -0.548 -0.010 N2 V7V 18 V7V N3 N4 N 0 1 Y N N 73.830 233.749 37.994 -4.984 0.512 -0.003 N3 V7V 19 V7V O1 O2 O 0 1 N N N 78.441 230.171 34.748 4.978 1.547 -0.009 O1 V7V 20 V7V H9 H1 H 0 1 N N N 80.504 229.199 34.652 6.899 0.107 -0.017 H9 V7V 21 V7V H5 H2 H 0 1 N N N 76.223 233.761 36.892 -1.313 -1.212 0.004 H5 V7V 22 V7V H6 H3 H 0 1 N N N 79.616 236.061 35.468 0.215 -2.165 0.014 H6 V7V 23 V7V H7 H4 H 0 1 N N N 81.726 234.836 35.187 2.298 -3.469 0.012 H7 V7V 24 V7V H8 H5 H 0 1 N N N 81.713 232.392 34.913 4.474 -2.326 0.005 H8 V7V 25 V7V H H6 H 0 1 N N N 77.454 232.383 35.226 2.480 1.470 0.002 H V7V 26 V7V H1 H7 H 0 1 N N N 77.657 236.539 33.976 0.951 2.423 0.006 H1 V7V 27 V7V H2 H8 H 0 1 N N N 75.480 237.676 33.991 -1.133 3.726 0.003 H2 V7V 28 V7V H3 H9 H 0 1 N N N 73.662 236.852 35.429 -3.308 2.581 0.003 H3 V7V 29 V7V H4 H10 H 0 1 N N N 74.642 233.185 38.147 -5.179 1.462 -0.001 H4 V7V 30 # 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 V7V C5 C6 DOUB Y N 1 V7V C5 C4 SING Y N 2 V7V C6 C7 SING Y N 3 V7V O1 C DOUB N N 4 V7V O C SING N N 5 V7V C C1 SING N N 6 V7V C13 C1 DOUB Y N 7 V7V C13 C12 SING Y N 8 V7V C1 C2 SING Y N 9 V7V C12 C11 DOUB Y N 10 V7V C2 C3 DOUB Y N 11 V7V C11 C3 SING Y N 12 V7V C3 C4 SING N N 13 V7V C4 C10 DOUB Y N 14 V7V C7 C8 DOUB Y N 15 V7V C10 C8 SING Y N 16 V7V C8 C9 SING N N 17 V7V C9 N DOUB Y N 18 V7V C9 N3 SING Y N 19 V7V N N1 SING Y N 20 V7V N3 N2 SING Y N 21 V7V N1 N2 DOUB Y N 22 V7V O H9 SING N N 23 V7V C10 H5 SING N N 24 V7V C11 H6 SING N N 25 V7V C12 H7 SING N N 26 V7V C13 H8 SING N N 27 V7V C2 H SING N N 28 V7V C5 H1 SING N N 29 V7V C6 H2 SING N N 30 V7V C7 H3 SING N N 31 V7V N3 H4 SING N N 32 # 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 V7V InChI InChI 1.03 "InChI=1S/C14H10N4O2/c19-14(20)12-6-2-4-10(8-12)9-3-1-5-11(7-9)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18)" V7V InChIKey InChI 1.03 KEZGIRGXOUGLEM-UHFFFAOYSA-N V7V SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc(c1)c2cccc(c2)c3[nH]nnn3" V7V SMILES CACTVS 3.385 "OC(=O)c1cccc(c1)c2cccc(c2)c3[nH]nnn3" V7V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)c2[nH]nnn2)c3cccc(c3)C(=O)O" V7V SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)c2[nH]nnn2)c3cccc(c3)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 V7V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[3-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]benzoic 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 V7V "Create component" 2017-07-27 RCSB V7V "Initial release" 2018-01-10 RCSB #