data_0UT # _chem_comp.id 0UT _chem_comp.name "hydroxy(diphenyl)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Benzillic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-22 _chem_comp.pdbx_modified_date 2021-03-01 _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 228.243 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0UT _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4FP0 _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 0UT O01 O01 O 0 1 N N N -27.262 14.597 58.146 -0.108 -3.063 0.066 O01 0UT 1 0UT C02 C02 C 0 1 N N N -26.349 15.436 58.180 0.002 -1.957 -0.407 C02 0UT 2 0UT O03 O03 O 0 1 N N N -25.246 15.091 58.759 0.119 -1.803 -1.735 O03 0UT 3 0UT C04 C04 C 0 1 N N N -26.694 16.752 57.516 0.002 -0.748 0.494 C04 0UT 4 0UT O05 O05 O 0 1 N N N -25.703 17.657 57.710 0.010 -1.172 1.859 O05 0UT 5 0UT C07 C07 C 0 1 Y N N -26.895 16.524 56.056 1.229 0.083 0.219 C07 0UT 6 0UT H1 H1 H 0 1 N N N -25.322 14.201 59.081 0.110 -2.607 -2.272 H1 0UT 7 0UT H2 H2 H 0 1 N N N -25.580 17.798 58.641 0.011 -0.445 2.496 H2 0UT 8 0UT C1 C1 C 0 1 Y N N ? ? ? -1.587 0.392 -1.067 C1 0UT 9 0UT C2 C2 C 0 1 Y N N ? ? ? -2.719 1.147 -1.309 C2 0UT 10 0UT C3 C3 C 0 1 Y N N ? ? ? -3.493 1.591 -0.253 C3 0UT 11 0UT C4 C4 C 0 1 Y N N ? ? ? -3.135 1.278 1.045 C4 0UT 12 0UT C5 C5 C 0 1 Y N N ? ? ? -2.002 0.523 1.287 C5 0UT 13 0UT C06 C06 C 0 1 Y N N ? ? ? -1.232 0.075 0.230 C06 0UT 14 0UT H9 H9 H 0 1 N N N ? ? ? -0.983 0.045 -1.893 H9 0UT 15 0UT H10 H10 H 0 1 N N N ? ? ? -2.999 1.391 -2.323 H10 0UT 16 0UT H11 H11 H 0 1 N N N ? ? ? -4.377 2.181 -0.442 H11 0UT 17 0UT H12 H12 H 0 1 N N N ? ? ? -3.739 1.625 1.870 H12 0UT 18 0UT H13 H13 H 0 1 N N N ? ? ? -1.722 0.280 2.301 H13 0UT 19 0UT C6 C6 C 0 1 Y N N ? ? ? 2.118 0.362 1.240 C6 0UT 20 0UT C7 C7 C 0 1 Y N N ? ? ? 3.243 1.125 0.988 C7 0UT 21 0UT C8 C8 C 0 1 Y N N ? ? ? 3.480 1.608 -0.285 C8 0UT 22 0UT C9 C9 C 0 1 Y N N ? ? ? 2.591 1.328 -1.306 C9 0UT 23 0UT C10 C10 C 0 1 Y N N ? ? ? 1.468 0.562 -1.055 C10 0UT 24 0UT H3 H3 H 0 1 N N N ? ? ? 1.933 -0.015 2.235 H3 0UT 25 0UT H4 H4 H 0 1 N N N ? ? ? 3.937 1.343 1.786 H4 0UT 26 0UT H5 H5 H 0 1 N N N ? ? ? 4.358 2.204 -0.482 H5 0UT 27 0UT H6 H6 H 0 1 N N N ? ? ? 2.776 1.705 -2.301 H6 0UT 28 0UT H7 H7 H 0 1 N N N ? ? ? 0.774 0.343 -1.853 H7 0UT 29 # # 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 0UT C07 C04 SING N N 1 0UT C04 O05 SING N N 2 0UT C04 C06 SING N N 3 0UT C04 C02 SING N N 4 0UT O01 C02 DOUB N N 5 0UT C02 O03 SING N N 6 0UT O03 H1 SING N N 7 0UT O05 H2 SING N N 8 0UT C06 C1 DOUB Y N 9 0UT C1 C2 SING Y N 10 0UT C2 C3 DOUB Y N 11 0UT C3 C4 SING Y N 12 0UT C4 C5 DOUB Y N 13 0UT C5 C06 SING Y N 14 0UT C1 H9 SING N N 15 0UT C2 H10 SING N N 16 0UT C3 H11 SING N N 17 0UT C4 H12 SING N N 18 0UT C5 H13 SING N N 19 0UT C07 C6 SING Y N 20 0UT C6 C7 DOUB Y N 21 0UT C7 C8 SING Y N 22 0UT C8 C9 DOUB Y N 23 0UT C9 C10 SING Y N 24 0UT C10 C07 DOUB Y N 25 0UT C6 H3 SING N N 26 0UT C7 H4 SING N N 27 0UT C8 H5 SING N N 28 0UT C9 H6 SING N N 29 0UT C10 H7 SING N N 30 # # 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 0UT SMILES ACDLabs 12.01 "O=C(O)C(O)(c1ccccc1)c2ccccc2" 0UT InChI InChI 1.03 "InChI=1S/C14H12O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,17H,(H,15,16)" 0UT InChIKey InChI 1.03 UKXSKSHDVLQNKG-UHFFFAOYSA-N 0UT SMILES_CANONICAL CACTVS 3.370 "OC(=O)C(O)(c1ccccc1)c2ccccc2" 0UT SMILES CACTVS 3.370 "OC(=O)C(O)(c1ccccc1)c2ccccc2" 0UT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C(c2ccccc2)(C(=O)O)O" 0UT SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C(c2ccccc2)(C(=O)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 0UT "SYSTEMATIC NAME" ACDLabs 12.01 "hydroxy(diphenyl)acetic acid" 0UT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-oxidanyl-2,2-diphenyl-ethanoic 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 0UT "Create component" 2012-06-22 RCSB 0UT "Initial release" 2013-10-30 RCSB 0UT "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 0UT _pdbx_chem_comp_synonyms.name "Benzillic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##