data_DFA # _chem_comp.id DFA _chem_comp.name "DIPHENYLACETIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-09-25 _chem_comp.pdbx_modified_date 2011-06-04 _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 212.244 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DFA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1GMY _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 DFA C8 C8 C 0 1 N N N 33.072 33.791 33.496 2.044 0.088 0.044 C8 DFA 1 DFA O11 O11 O 0 1 N N N 33.851 34.748 33.429 2.377 -0.635 -0.863 O11 DFA 2 DFA C5 C5 C 0 1 Y N N 34.779 29.549 35.234 -1.206 0.976 -3.235 C5 DFA 3 DFA C4 C4 C 0 1 Y N N 34.089 30.263 34.240 -0.535 1.338 -2.083 C4 DFA 4 DFA C3 C3 C 0 1 Y N N 34.234 31.639 34.108 -0.036 0.364 -1.238 C3 DFA 5 DFA C2 C2 C 0 1 Y N N 35.081 32.293 34.997 -0.205 -0.972 -1.549 C2 DFA 6 DFA C1 C1 C 0 1 Y N N 35.769 31.594 35.990 -0.881 -1.334 -2.700 C1 DFA 7 DFA C6 C6 C 0 1 Y N N 35.618 30.219 36.105 -1.380 -0.359 -3.544 C6 DFA 8 DFA C10 C10 C 0 1 Y N N 34.338 32.751 31.794 -0.103 0.327 1.221 C10 DFA 9 DFA C16 C16 C 0 1 Y N N 35.678 33.143 31.939 -0.691 1.276 2.036 C16 DFA 10 DFA C15 C15 C 0 1 Y N N 36.417 33.622 30.852 -1.424 0.880 3.139 C15 DFA 11 DFA C14 C14 C 0 1 Y N N 35.821 33.710 29.591 -1.568 -0.463 3.428 C14 DFA 12 DFA C13 C13 C 0 1 Y N N 34.492 33.312 29.427 -0.980 -1.412 2.612 C13 DFA 13 DFA C12 C12 C 0 1 Y N N 33.762 32.835 30.521 -0.251 -1.017 1.506 C12 DFA 14 DFA C11 C11 C 0 1 N N N 33.485 32.412 33.005 0.695 0.758 0.018 C11 DFA 15 DFA "O1'" "O1'" O 0 1 N Y N 31.847 33.924 33.979 2.877 0.295 1.077 "O1'" DFA 16 DFA H5 H5 H 0 1 N N N 34.652 28.457 35.319 -1.596 1.738 -3.895 H5 DFA 17 DFA H4 H4 H 0 1 N N N 33.419 29.721 33.551 -0.399 2.382 -1.841 H4 DFA 18 DFA H2 H2 H 0 1 N N N 35.211 33.385 34.916 0.184 -1.733 -0.890 H2 DFA 19 DFA H1 H1 H 0 1 N N N 36.434 32.135 36.684 -1.016 -2.378 -2.941 H1 DFA 20 DFA H6 H6 H 0 1 N N N 36.164 29.664 36.887 -1.905 -0.642 -4.444 H6 DFA 21 DFA H16 H16 H 0 1 N N N 36.158 33.072 32.930 -0.579 2.326 1.810 H16 DFA 22 DFA H15 H15 H 0 1 N N N 37.467 33.929 30.990 -1.883 1.622 3.776 H15 DFA 23 DFA H14 H14 H 0 1 N N N 36.396 34.091 28.731 -2.140 -0.772 4.290 H14 DFA 24 DFA H13 H13 H 0 1 N N N 34.017 33.374 28.433 -1.093 -2.462 2.838 H13 DFA 25 DFA H12 H12 H 0 1 N N N 32.715 32.520 30.378 0.207 -1.758 0.869 H12 DFA 26 DFA H11 H11 H 0 1 N N N 32.584 31.838 32.685 0.826 1.840 0.037 H11 DFA 27 DFA "H1'" "H1'" H 0 1 N N N 31.248 33.188 34.030 3.742 -0.135 1.094 "H1'" DFA 28 # 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 DFA C8 O11 DOUB N N 1 DFA C8 C11 SING N N 2 DFA C8 "O1'" SING N N 3 DFA C5 C4 DOUB Y N 4 DFA C5 C6 SING Y N 5 DFA C5 H5 SING N N 6 DFA C4 C3 SING Y N 7 DFA C4 H4 SING N N 8 DFA C3 C2 DOUB Y N 9 DFA C3 C11 SING N N 10 DFA C2 C1 SING Y N 11 DFA C2 H2 SING N N 12 DFA C1 C6 DOUB Y N 13 DFA C1 H1 SING N N 14 DFA C6 H6 SING N N 15 DFA C10 C16 DOUB Y N 16 DFA C10 C12 SING Y N 17 DFA C10 C11 SING N N 18 DFA C16 C15 SING Y N 19 DFA C16 H16 SING N N 20 DFA C15 C14 DOUB Y N 21 DFA C15 H15 SING N N 22 DFA C14 C13 SING Y N 23 DFA C14 H14 SING N N 24 DFA C13 C12 DOUB Y N 25 DFA C13 H13 SING N N 26 DFA C12 H12 SING N N 27 DFA C11 H11 SING N N 28 DFA "O1'" "H1'" SING N N 29 # 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 DFA SMILES ACDLabs 10.04 "O=C(O)C(c1ccccc1)c2ccccc2" DFA SMILES_CANONICAL CACTVS 3.341 "OC(=O)C(c1ccccc1)c2ccccc2" DFA SMILES CACTVS 3.341 "OC(=O)C(c1ccccc1)c2ccccc2" DFA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(c2ccccc2)C(=O)O" DFA SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(c2ccccc2)C(=O)O" DFA InChI InChI 1.03 "InChI=1S/C14H12O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,15,16)" DFA InChIKey InChI 1.03 PYHXGXCGESYPCW-UHFFFAOYSA-N # 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 DFA "SYSTEMATIC NAME" ACDLabs 10.04 "diphenylacetic acid" DFA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2,2-diphenylethanoic 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 DFA "Create component" 2001-09-25 EBI DFA "Modify descriptor" 2011-06-04 RCSB #