data_IFC
# 
_chem_comp.id                                    IFC 
_chem_comp.name                                  N-[2-methyl-5-({[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]carbonyl}amino)phenyl]isoxazole-5-carboxamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H18 F3 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         N-(2-methyl-5-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzamido)phenyl)isoxazole-5-carboxamide 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-08-01 
_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                        469.416 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IFC 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3DZQ 
_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 
IFC C1A  C1A  C 0 1 N N N -9.924  18.275 58.991 -8.000 3.450  0.752  C1A  IFC 1  
IFC C1Y  C1Y  C 0 1 Y N N -9.158  18.417 57.655 -7.265 2.148  0.560  C1Y  IFC 2  
IFC C1Q  C1Q  C 0 1 Y N N -8.610  17.423 56.958 -5.931 2.005  0.440  C1Q  IFC 3  
IFC N1S  N1S  N 0 1 Y N N -8.906  19.583 57.047 -7.826 0.932  0.485  N1S  IFC 4  
IFC C1L  C1L  C 0 1 Y N N -8.204  19.312 55.935 -6.892 0.035  0.317  C1L  IFC 5  
IFC N2G  N2G  N 0 1 Y N N -8.009  17.984 55.883 -5.689 0.664  0.284  N2G  IFC 6  
IFC C2C  C2C  C 0 1 Y N N -7.366  17.334 54.893 -4.435 0.058  0.122  C2C  IFC 7  
IFC C1M  C1M  C 0 1 Y N N -7.929  16.129 54.442 -3.287 0.833  0.110  C1M  IFC 8  
IFC C1P  C1P  C 0 1 Y N N -6.194  17.854 54.316 -4.344 -1.322 -0.021 C1P  IFC 9  
IFC C2D  C2D  C 0 1 Y N N -5.571  17.151 53.277 -3.110 -1.925 -0.180 C2D  IFC 10 
IFC C2H  C2H  C 0 1 N N N -4.260  17.690 52.693 -3.021 -3.421 -0.334 C2H  IFC 11 
IFC F1F  F1F  F 0 1 N N N -3.285  17.628 53.545 -3.099 -3.756 -1.691 F1F  IFC 12 
IFC F1G  F1G  F 0 1 N N N -3.899  16.985 51.661 -1.803 -3.872 0.188  F1G  IFC 13 
IFC F1E  F1E  F 0 1 N N N -4.246  18.938 52.481 -4.076 -4.025 0.357  F1E  IFC 14 
IFC C1O  C1O  C 0 1 Y N N -6.131  15.935 52.821 -1.961 -1.161 -0.199 C1O  IFC 15 
IFC C2B  C2B  C 0 1 Y N N -7.306  15.419 53.435 -2.041 0.224  -0.051 C2B  IFC 16 
IFC C1W  C1W  C 0 1 N N N -7.885  14.111 52.882 -0.812 1.044  -0.064 C1W  IFC 17 
IFC O1C  O1C  O 0 1 N N N -7.093  13.286 52.444 -0.884 2.251  0.065  O1C  IFC 18 
IFC N1T  N1T  N 0 1 N N N -9.235  13.960 52.919 0.390  0.454  -0.220 N1T  IFC 19 
IFC C2A  C2A  C 0 1 Y N N -9.918  12.932 52.327 1.541  1.237  -0.355 C2A  IFC 20 
IFC C1N  C1N  C 0 1 Y N N -9.350  11.832 51.673 2.776  0.725  0.016  C1N  IFC 21 
IFC C1K  C1K  C 0 1 Y N N -11.301 13.125 52.258 1.450  2.526  -0.867 C1K  IFC 22 
IFC C1J  C1J  C 0 1 Y N N -12.118 12.205 51.601 2.586  3.299  -1.001 C1J  IFC 23 
IFC C1Z  C1Z  C 0 1 Y N N -11.582 11.072 51.012 3.818  2.795  -0.628 C1Z  IFC 24 
IFC C1B  C1B  C 0 1 N N N -12.567 10.131 50.274 5.055  3.642  -0.776 C1B  IFC 25 
IFC C2E  C2E  C 0 1 Y N N -10.190 10.866 51.018 3.916  1.505  -0.120 C2E  IFC 26 
IFC N1U  N1U  N 0 1 N N N -9.706  9.750  50.366 5.163  0.994  0.254  N1U  IFC 27 
IFC C1X  C1X  C 0 1 N N N -9.643  8.552  50.991 5.436  -0.314 0.073  C1X  IFC 28 
IFC O1D  O1D  O 0 1 N N N -9.992  8.331  52.151 4.572  -1.065 -0.335 O1D  IFC 29 
IFC C2F  C2F  C 0 1 Y N N -9.122  7.404  50.140 6.784  -0.833 0.371  C2F  IFC 30 
IFC C1I  C1I  C 0 1 Y N N -8.976  6.138  50.551 7.215  -2.125 0.241  C1I  IFC 31 
IFC C1H  C1H  C 0 1 Y N N -8.497  5.405  49.535 8.565  -2.074 0.652  C1H  IFC 32 
IFC N1R  N1R  N 0 1 Y N N -8.379  6.191  48.460 8.810  -0.837 0.973  N1R  IFC 33 
IFC O1V  O1V  O 0 1 Y N N -8.795  7.566  48.855 7.841  -0.130 0.820  O1V  IFC 34 
IFC H1A  H1A  H 0 1 N N N -9.206  18.241 59.824 -8.257 3.868  -0.221 H1A  IFC 35 
IFC H1AA H1AA H 0 0 N N N -10.596 19.136 59.121 -8.911 3.272  1.324  H1AA IFC 36 
IFC H1AB H1AB H 0 0 N N N -10.514 17.347 58.978 -7.363 4.150  1.292  H1AB IFC 37 
IFC H1Q  H1Q  H 0 1 N N N -8.640  16.372 57.203 -5.195 2.794  0.463  H1Q  IFC 38 
IFC H1L  H1L  H 0 1 N N N -7.857  20.034 55.210 -7.050 -1.029 0.224  H1L  IFC 39 
IFC H1M  H1M  H 0 1 N N N -8.844  15.760 54.880 -3.355 1.904  0.225  H1M  IFC 40 
IFC H1P  H1P  H 0 1 N N N -5.778  18.786 54.670 -5.240 -1.924 -0.007 H1P  IFC 41 
IFC H1O  H1O  H 0 1 N N N -5.667  15.398 52.007 -0.999 -1.636 -0.324 H1O  IFC 42 
IFC HN1T HN1T H 0 0 N N N -9.767  14.648 53.413 0.457  -0.513 -0.238 HN1T IFC 43 
IFC H1N  H1N  H 0 1 N N N -8.277  11.709 51.660 2.851  -0.277 0.411  H1N  IFC 44 
IFC H1K  H1K  H 0 1 N N N -11.742 13.997 52.719 0.489  2.923  -1.160 H1K  IFC 45 
IFC H1J  H1J  H 0 1 N N N -13.183 12.379 51.551 2.513  4.301  -1.399 H1J  IFC 46 
IFC H1B  H1B  H 0 1 N N N -13.422 9.908  50.929 5.215  4.214  0.138  H1B  IFC 47 
IFC H1BA H1BA H 0 0 N N N -12.926 10.622 49.357 5.916  2.999  -0.959 H1BA IFC 48 
IFC H1BB H1BB H 0 0 N N N -12.052 9.195  50.012 4.928  4.327  -1.615 H1BB IFC 49 
IFC HN1U HN1U H 0 0 N N N -9.397  9.828  49.418 5.831  1.580  0.642  HN1U IFC 50 
IFC H1I  H1I  H 0 1 N N N -9.206  5.768  51.539 6.654  -2.984 -0.098 H1I  IFC 51 
IFC H1H  H1H  H 0 1 N N N -8.248  4.355  49.578 9.259  -2.901 0.693  H1H  IFC 52 
# 
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 
IFC C1A C1Y  SING N N 1  
IFC C1Y C1Q  DOUB N N 2  
IFC C1Y N1S  SING N N 3  
IFC C1Q N2G  SING N N 4  
IFC N1S C1L  DOUB Y N 5  
IFC C1L N2G  SING Y N 6  
IFC N2G C2C  SING Y N 7  
IFC C2C C1M  DOUB N N 8  
IFC C2C C1P  SING Y N 9  
IFC C1M C2B  SING Y N 10 
IFC C1P C2D  DOUB N N 11 
IFC C2D C2H  SING N N 12 
IFC C2D C1O  SING Y N 13 
IFC C2H F1F  SING Y N 14 
IFC C2H F1G  SING Y N 15 
IFC C2H F1E  SING N N 16 
IFC C1O C2B  DOUB Y N 17 
IFC C2B C1W  SING N N 18 
IFC C1W O1C  DOUB N N 19 
IFC C1W N1T  SING Y N 20 
IFC N1T C2A  SING N N 21 
IFC C2A C1N  DOUB N N 22 
IFC C2A C1K  SING N N 23 
IFC C1N C2E  SING Y N 24 
IFC C1K C1J  DOUB N N 25 
IFC C1J C1Z  SING N N 26 
IFC C1Z C1B  SING N N 27 
IFC C1Z C2E  DOUB N N 28 
IFC C2E N1U  SING N N 29 
IFC N1U C1X  SING N N 30 
IFC C1X O1D  DOUB Y N 31 
IFC C1X C2F  SING Y N 32 
IFC C2F C1I  DOUB Y N 33 
IFC C2F O1V  SING N N 34 
IFC C1I C1H  SING Y N 35 
IFC C1H N1R  DOUB N N 36 
IFC N1R O1V  SING Y N 37 
IFC C1A H1A  SING N N 38 
IFC C1A H1AA SING N N 39 
IFC C1A H1AB SING Y N 40 
IFC C1Q H1Q  SING N N 41 
IFC C1L H1L  SING N N 42 
IFC C1M H1M  SING N N 43 
IFC C1P H1P  SING N N 44 
IFC C1O H1O  SING N N 45 
IFC N1T HN1T SING N N 46 
IFC C1N H1N  SING N N 47 
IFC C1K H1K  SING N N 48 
IFC C1J H1J  SING Y N 49 
IFC C1B H1B  SING Y N 50 
IFC C1B H1BA SING Y N 51 
IFC C1B H1BB SING N N 52 
IFC N1U HN1U SING Y N 53 
IFC C1I H1I  SING N N 54 
IFC C1H H1H  SING Y N 55 
# 
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 
IFC SMILES           ACDLabs              10.04 O=C(Nc3cc(NC(=O)c2cc(n1cc(nc1)C)cc(c2)C(F)(F)F)ccc3C)c4oncc4                                                                                                             
IFC InChI            InChI                1.02b InChI=1/C23H18F3N5O3/c1-13-3-4-17(10-19(13)30-22(33)20-5-6-28-34-20)29-21(32)15-7-16(23(24,25)26)9-18(8-15)31-11-14(2)27-12-31/h3-12H,1-2H3,(H,29,32)(H,30,33)/f/h29-30H 
IFC InChIKey         InChI                1.02b IYUFHBXMTTXZBE-CYSPOYASCJ                                                                                                                                                
IFC SMILES_CANONICAL CACTVS               3.341 Cc1cn(cn1)c2cc(cc(c2)C(F)(F)F)C(=O)Nc3ccc(C)c(NC(=O)c4oncc4)c3                                                                                                           
IFC SMILES           CACTVS               3.341 Cc1cn(cn1)c2cc(cc(c2)C(F)(F)F)C(=O)Nc3ccc(C)c(NC(=O)c4oncc4)c3                                                                                                           
IFC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1NC(=O)c2ccno2)NC(=O)c3cc(cc(c3)n4cc(nc4)C)C(F)(F)F                                                                                                             
IFC SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1NC(=O)c2ccno2)NC(=O)c3cc(cc(c3)n4cc(nc4)C)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 
IFC "SYSTEMATIC NAME" ACDLabs              10.04 N-[2-methyl-5-({[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]carbonyl}amino)phenyl]isoxazole-5-carboxamide 
IFC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbonylamino]phenyl]-1,2-oxazole-5-carboxamide    
# 
