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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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)/f/h15H 
DFA InChIKey         InChI                1.02b PYHXGXCGESYPCW-YAQRNVERCA                                                                 
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                                                               
# 
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" 
# 
