data_FLF
# 
_chem_comp.id                                    FLF 
_chem_comp.name                                  "2-[[3-(TRIFLUOROMETHYL)PHENYL]AMINO] BENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H10 F3 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "FLUFENAMIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        281.230 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FLF 
_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        1S2C 
_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 
FLF C1    C1    C 0 1 Y N N 25.919 -29.018 61.295 0.223  0.104  3.295  C1    FLF 1  
FLF O1    O1    O 0 1 N N N 28.175 -28.665 61.838 2.333  -0.431 2.459  O1    FLF 2  
FLF C2    C2    C 0 1 Y N N 25.112 -30.060 60.845 -0.592 0.221  4.424  C2    FLF 3  
FLF C3    C3    C 0 1 Y N N 23.749 -30.044 61.128 -1.925 0.535  4.278  C3    FLF 4  
FLF O2    O2    O 0 1 N N N 27.735 -29.581 59.872 2.197  -0.319 4.672  O2    FLF 5  
FLF C4    C4    C 0 1 Y N N 23.202 -28.996 61.868 -2.463 0.737  3.017  C4    FLF 6  
FLF C5    C5    C 0 1 Y N N 23.963 -27.932 62.336 -1.672 0.625  1.893  C5    FLF 7  
FLF C6    C6    C 0 1 Y N N 25.332 -27.884 62.083 -0.323 0.314  2.019  C6    FLF 8  
FLF C7    C7    C 0 1 N N N 27.377 -29.084 60.969 1.650  -0.232 3.444  C7    FLF 9  
FLF N     N     N 0 1 N N N 26.101 -26.859 62.542 0.476  0.201  0.889  N     FLF 10 
FLF "C1'" "C1'" C 0 1 Y N N 25.654 -25.866 63.364 -0.075 -0.242 -0.314 "C1'" FLF 11 
FLF "C2'" "C2'" C 0 1 Y N N 25.475 -24.556 62.912 0.400  0.252  -1.522 "C2'" FLF 12 
FLF "C3'" "C3'" C 0 1 Y N N 25.039 -23.557 63.794 -0.143 -0.193 -2.711 "C3'" FLF 13 
FLF "C4'" "C4'" C 0 1 Y N N 24.788 -23.891 65.121 -1.167 -1.121 -2.700 "C4'" FLF 14 
FLF "C5'" "C5'" C 0 1 Y N N 24.974 -25.193 65.578 -1.648 -1.611 -1.499 "C5'" FLF 15 
FLF "C6'" "C6'" C 0 1 Y N N 25.407 -26.178 64.697 -1.105 -1.174 -0.307 "C6'" FLF 16 
FLF "C7'" "C7'" C 0 1 N N N 24.823 -22.123 63.368 0.377  0.337  -4.022 "C7'" FLF 17 
FLF F1    F1    F 0 1 N N N 25.141 -21.956 62.108 -0.327 -0.252 -5.077 F1    FLF 18 
FLF F2    F2    F 0 1 N N N 25.593 -21.327 64.095 0.205  1.725  -4.065 F2    FLF 19 
FLF F3    F3    F 0 1 N N N 23.558 -21.763 63.543 1.737  0.032  -4.141 F3    FLF 20 
FLF H2    H2    H 0 1 N N N 25.541 -30.875 60.280 -0.178 0.064  5.409  H2    FLF 21 
FLF H3    H3    H 0 1 N N N 23.115 -30.844 60.774 -2.554 0.625  5.151  H3    FLF 22 
FLF HO2   HO2   H 0 1 N N N 28.684 -29.583 59.819 3.134  -0.540 4.770  HO2   FLF 23 
FLF H4    H4    H 0 1 N N N 22.144 -29.012 62.086 -3.510 0.984  2.913  H4    FLF 24 
FLF H5    H5    H 0 1 N N N 23.492 -27.139 62.898 -2.099 0.784  0.914  H5    FLF 25 
FLF HN1   HN1   H 0 1 N N N 27.059 -26.832 62.257 1.417  0.431  0.936  HN1   FLF 26 
FLF "H2'" "H2'" H 0 1 N N N 25.673 -24.312 61.879 1.200  0.977  -1.531 "H2'" FLF 27 
FLF "H4'" "H4'" H 0 1 N N N 24.444 -23.130 65.806 -1.593 -1.464 -3.631 "H4'" FLF 28 
FLF "H5'" "H5'" H 0 1 N N N 24.783 -25.437 66.613 -2.448 -2.336 -1.494 "H5'" FLF 29 
FLF "H6'" "H6'" H 0 1 N N N 25.552 -27.189 65.049 -1.480 -1.558 0.630  "H6'" FLF 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 
FLF C1    C2    DOUB Y N 1  
FLF C1    C6    SING Y N 2  
FLF C1    C7    SING N N 3  
FLF O1    C7    DOUB N N 4  
FLF C2    C3    SING Y N 5  
FLF C2    H2    SING N N 6  
FLF C3    C4    DOUB Y N 7  
FLF C3    H3    SING N N 8  
FLF O2    C7    SING N N 9  
FLF O2    HO2   SING N N 10 
FLF C4    C5    SING Y N 11 
FLF C4    H4    SING N N 12 
FLF C5    C6    DOUB Y N 13 
FLF C5    H5    SING N N 14 
FLF C6    N     SING N N 15 
FLF N     "C1'" SING N N 16 
FLF N     HN1   SING N N 17 
FLF "C1'" "C2'" DOUB Y N 18 
FLF "C1'" "C6'" SING Y N 19 
FLF "C2'" "C3'" SING Y N 20 
FLF "C2'" "H2'" SING N N 21 
FLF "C3'" "C4'" DOUB Y N 22 
FLF "C3'" "C7'" SING N N 23 
FLF "C4'" "C5'" SING Y N 24 
FLF "C4'" "H4'" SING N N 25 
FLF "C5'" "C6'" DOUB Y N 26 
FLF "C5'" "H5'" SING N N 27 
FLF "C6'" "H6'" SING N N 28 
FLF "C7'" F1    SING N N 29 
FLF "C7'" F2    SING N N 30 
FLF "C7'" F3    SING N N 31 
# 
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 
FLF SMILES           ACDLabs              10.04 FC(F)(F)c1cc(ccc1)Nc2ccccc2C(=O)O                                                                      
FLF InChI            InChI                1.02b InChI=1/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)/f/h19H 
FLF InChIKey         InChI                1.02b LPEPZBJOKDYZAD-LILDFLRNCJ                                                                              
FLF SMILES_CANONICAL CACTVS               3.341 OC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F                                                                      
FLF SMILES           CACTVS               3.341 OC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F                                                                      
FLF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)C(=O)O)Nc2cccc(c2)C(F)(F)F                                                                  
FLF SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)C(=O)O)Nc2cccc(c2)C(F)(F)F                                                                  
# 
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 
FLF "SYSTEMATIC NAME" ACDLabs              10.04 "2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid" 
FLF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[3-(trifluoromethyl)phenyl]amino]benzoic acid" 
# 
