data_ILF
# 
_chem_comp.id                                    ILF 
_chem_comp.name                                  
;3-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)THIOPHENE-2-CARBOXYLIC ACID
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H10 F5 N O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-01-30 
_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                        443.344 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ILF 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        2FPY 
_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 
ILF C1   C1   C 0 1 Y N N 55.820 48.074 -0.521 5.715  -0.855 0.065  C1   ILF 1  
ILF C2   C2   C 0 1 Y N N 55.288 48.127 -1.887 4.975  0.319  0.036  C2   ILF 2  
ILF C8   C8   C 0 1 Y N N 54.215 47.166 -2.232 3.594  0.266  -0.050 C8   ILF 3  
ILF C9   C9   C 0 1 Y N N 53.705 46.206 -1.268 2.949  -0.968 -0.094 C9   ILF 4  
ILF C10  C10  C 0 1 Y N N 52.667 45.238 -1.563 1.470  -1.032 -0.180 C10  ILF 5  
ILF C11  C11  C 0 1 Y N N 54.283 46.208 0.076  3.699  -2.142 -0.063 C11  ILF 6  
ILF C12  C12  C 0 1 Y N N 55.325 47.133 0.433  5.076  -2.080 0.016  C12  ILF 7  
ILF C13  C13  C 0 1 Y N N 51.506 45.034 -0.666 0.770  -1.994 0.547  C13  ILF 8  
ILF C14  C14  C 0 1 Y N N 50.519 44.051 -0.962 -0.607 -2.052 0.467  C14  ILF 9  
ILF C16  C16  C 0 1 Y N N 50.640 43.219 -2.167 -1.296 -1.152 -0.339 C16  ILF 10 
ILF C20  C20  C 0 1 Y N N 52.761 44.405 -2.760 0.778  -0.130 -0.987 C20  ILF 11 
ILF C21  C21  C 0 1 N N N 49.469 41.057 -1.680 -3.435 -0.141 -0.078 C21  ILF 12 
ILF C22  C22  C 0 1 Y N N 48.505 40.030 -1.952 -4.906 -0.243 -0.044 C22  ILF 13 
ILF C24  C24  C 0 1 Y N N 48.052 39.193 -0.878 -5.558 -1.449 -0.240 C24  ILF 14 
ILF C27  C27  C 0 1 Y N N 47.889 39.695 -3.202 -5.718 0.873  0.199  C27  ILF 15 
ILF O3   O3   O 0 1 N N N 55.689 48.995 -2.894 5.607  1.521  0.085  O3   ILF 16 
ILF C4   C4   C 0 1 N N N 56.862 48.532 -3.616 7.008  1.249  0.162  C4   ILF 17 
ILF F5   F5   F 0 1 N N N 57.942 48.395 -2.805 7.405  0.525  -0.968 F5   ILF 18 
ILF F6   F6   F 0 1 N N N 56.627 47.335 -4.238 7.715  2.455  0.215  F6   ILF 19 
ILF F7   F7   F 0 1 N N N 57.158 49.452 -4.562 7.275  0.500  1.313  F7   ILF 20 
ILF F15  F15  F 0 1 N N N 49.490 43.905 -0.106 -1.286 -2.984 1.171  F15  ILF 21 
ILF N17  N17  N 0 1 N N N 49.687 42.232 -2.465 -2.692 -1.212 -0.421 N17  ILF 22 
ILF C18  C18  C 0 1 Y N N 51.762 43.414 -3.056 -0.599 -0.194 -1.069 C18  ILF 23 
ILF F19  F19  F 0 1 N N N 51.905 42.689 -4.152 -1.270 0.679  -1.852 F19  ILF 24 
ILF O23  O23  O 0 1 N N N 50.197 40.925 -0.644 -2.891 0.910  0.203  O23  ILF 25 
ILF C25  C25  C 0 1 Y N N 47.119 38.226 -1.228 -6.912 -1.484 -0.199 C25  ILF 26 
ILF S26  S26  S 0 1 Y N N 46.848 38.409 -2.888 -7.352 0.161  0.124  S26  ILF 27 
ILF C28  C28  C 0 1 N N N 48.014 40.229 -4.509 -5.326 2.265  0.446  C28  ILF 28 
ILF O29  O29  O 0 1 N N N 48.927 40.990 -4.857 -4.151 2.554  0.564  O29  ILF 29 
ILF O30  O30  O 0 1 N N N 47.086 39.899 -5.436 -6.269 3.225  0.541  O30  ILF 30 
ILF H1   H1   H 0 1 N N N 56.602 48.760 -0.231 6.792  -0.811 0.128  H1   ILF 31 
ILF H8   H8   H 0 1 N N N 53.800 47.179 -3.229 3.017  1.179  -0.073 H8   ILF 32 
ILF H11  H11  H 0 1 N N N 53.922 45.504 0.811  3.204  -3.101 -0.101 H11  ILF 33 
ILF H12  H12  H 0 1 N N N 55.737 47.116 1.431  5.656  -2.991 0.039  H12  ILF 34 
ILF H13  H13  H 0 1 N N N 51.407 45.638 0.224  1.305  -2.693 1.173  H13  ILF 35 
ILF H20  H20  H 0 1 N N N 53.595 44.536 -3.434 1.319  0.616  -1.550 H20  ILF 36 
ILF H24  H24  H 0 1 N N N 48.412 39.307 0.134  -4.995 -2.351 -0.429 H24  ILF 37 
ILF HN17 HN17 H 0 0 N N N 49.123 42.359 -3.281 -3.126 -2.026 -0.723 HN17 ILF 38 
ILF H25  H25  H 0 1 N N N 46.659 37.502 -0.572 -7.563 -2.335 -0.334 H25  ILF 39 
ILF HO29 HO29 H 0 0 N N N 48.813 41.226 -5.770 ?      ?      ?      HO29 ILF 40 
# 
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 
ILF C1  C2   DOUB Y N 1  
ILF C1  C12  SING Y N 2  
ILF C1  H1   SING N N 3  
ILF C2  C8   SING Y N 4  
ILF C2  O3   SING N N 5  
ILF C8  C9   DOUB Y N 6  
ILF C8  H8   SING N N 7  
ILF C9  C10  SING N N 8  
ILF C9  C11  SING Y N 9  
ILF C10 C13  DOUB Y N 10 
ILF C10 C20  SING Y N 11 
ILF C11 C12  DOUB Y N 12 
ILF C11 H11  SING N N 13 
ILF C12 H12  SING N N 14 
ILF C13 C14  SING Y N 15 
ILF C13 H13  SING N N 16 
ILF C14 C16  DOUB Y N 17 
ILF C14 F15  SING N N 18 
ILF C16 N17  SING N N 19 
ILF C16 C18  SING Y N 20 
ILF C20 C18  DOUB Y N 21 
ILF C20 H20  SING N N 22 
ILF C21 C22  SING N N 23 
ILF C21 N17  SING N N 24 
ILF C21 O23  DOUB N N 25 
ILF C22 C24  SING Y N 26 
ILF C22 C27  DOUB Y N 27 
ILF C24 C25  DOUB Y N 28 
ILF C24 H24  SING N N 29 
ILF C27 S26  SING Y N 30 
ILF C27 C28  SING N N 31 
ILF O3  C4   SING N N 32 
ILF C4  F5   SING N N 33 
ILF C4  F6   SING N N 34 
ILF C4  F7   SING N N 35 
ILF N17 HN17 SING N N 36 
ILF C18 F19  SING N N 37 
ILF C25 S26  SING Y N 38 
ILF C25 H25  SING N N 39 
ILF C28 O29  SING N N 40 
ILF C28 O30  DOUB N N 41 
ILF O29 HO29 SING N N 42 
# 
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 
ILF SMILES           ACDLabs              10.04 O=C(O)c3sccc3C(=O)Nc2c(F)cc(c1cccc(OC(F)(F)F)c1)cc2F                                                                                              
ILF InChI            InChI                1.02b InChI=1/C19H10F5NO4S/c20-13-7-10(9-2-1-3-11(6-9)29-19(22,23)24)8-14(21)15(13)25-17(26)12-4-5-30-16(12)18(27)28/h1-8H,(H,25,26)(H,27,28)/f/h25,27H 
ILF InChIKey         InChI                1.02b CGNHUSCKOHDSMR-JJFURXLTCN                                                                                                                         
ILF SMILES_CANONICAL CACTVS               3.341 OC(=O)c1sccc1C(=O)Nc2c(F)cc(cc2F)c3cccc(OC(F)(F)F)c3                                                                                              
ILF SMILES           CACTVS               3.341 OC(=O)c1sccc1C(=O)Nc2c(F)cc(cc2F)c3cccc(OC(F)(F)F)c3                                                                                              
ILF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)OC(F)(F)F)c2cc(c(c(c2)F)NC(=O)c3ccsc3C(=O)O)F                                                                                          
ILF SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)OC(F)(F)F)c2cc(c(c(c2)F)NC(=O)c3ccsc3C(=O)O)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 
ILF "SYSTEMATIC NAME" ACDLabs              10.04 
;3-{[3,5-difluoro-3'-(trifluoromethoxy)biphenyl-4-yl]carbamoyl}thiophene-2-carboxylic acid
;
ILF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid" 
# 
