data_IHZ
# 
_chem_comp.id                                    IHZ 
_chem_comp.name                                  5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H17 F3 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-06-27 
_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                        414.380 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IHZ 
_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        3DKO 
_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 
IHZ FAE  FAE  F 0 1 N N N -15.951 11.295 -5.196  -6.163 -1.234 -1.598 FAE  IHZ 1  
IHZ CBD  CBD  C 0 1 N N N -16.306 10.129 -4.647  -6.239 -0.300 -0.559 CBD  IHZ 2  
IHZ FAF  FAF  F 0 1 N N N -16.039 10.116 -3.331  -6.407 0.981  -1.094 FAF  IHZ 3  
IHZ FAG  FAG  F 0 1 N N N -15.591 9.159  -5.219  -7.327 -0.607 0.265  FAG  IHZ 4  
IHZ CBB  CBB  C 0 1 Y N N -17.804 9.857  -4.921  -4.968 -0.344 0.250  CBB  IHZ 5  
IHZ CAP  CAP  C 0 1 Y N N -18.282 9.943  -6.230  -3.905 0.467  -0.091 CAP  IHZ 6  
IHZ CAK  CAK  C 0 1 Y N N -18.675 9.501  -3.881  -4.871 -1.194 1.337  CAK  IHZ 7  
IHZ CAH  CAH  C 0 1 Y N N -20.014 9.247  -4.163  -3.707 -1.237 2.082  CAH  IHZ 8  
IHZ CAI  CAI  C 0 1 Y N N -20.477 9.351  -5.479  -2.637 -0.432 1.743  CAI  IHZ 9  
IHZ CAX  CAX  C 0 1 Y N N -19.627 9.699  -6.530  -2.734 0.426  0.655  CAX  IHZ 10 
IHZ NAS  NAS  N 0 1 N N N -20.132 9.785  -7.790  -1.655 1.246  0.311  NAS  IHZ 11 
IHZ CAV  CAV  C 0 1 N N N -19.457 9.604  -8.948  -0.397 0.764  0.366  CAV  IHZ 12 
IHZ OAD  OAD  O 0 1 N N N -18.253 9.359  -9.034  -0.207 -0.409 0.623  OAD  IHZ 13 
IHZ CAZ  CAZ  C 0 1 Y N N -20.266 9.754  -10.250 0.750  1.661  0.112  CAZ  IHZ 14 
IHZ CAQ  CAQ  C 0 1 Y N N -19.635 10.293 -11.376 2.052  1.164  0.168  CAQ  IHZ 15 
IHZ CAL  CAL  C 0 1 Y N N -21.602 9.358  -10.337 0.534  3.007  -0.189 CAL  IHZ 16 
IHZ CAJ  CAJ  C 0 1 Y N N -22.269 9.523  -11.552 1.606  3.842  -0.425 CAJ  IHZ 17 
IHZ CAW  CAW  C 0 1 Y N N -21.629 10.068 -12.675 2.897  3.352  -0.365 CAW  IHZ 18 
IHZ CAA  CAA  C 0 1 N N N -22.442 10.224 -13.965 4.063  4.271  -0.624 CAA  IHZ 19 
IHZ CBC  CBC  C 0 1 Y N N -20.284 10.449 -12.608 3.123  2.012  -0.071 CBC  IHZ 20 
IHZ NAT  NAT  N 0 1 N N N -19.592 11.009 -13.640 4.430  1.519  -0.016 NAT  IHZ 21 
IHZ CAY  CAY  C 0 1 Y N N -19.324 10.532 -14.882 4.654  0.148  0.137  CAY  IHZ 22 
IHZ CAO  CAO  C 0 1 Y N N -19.865 9.338  -15.376 3.818  -0.775 -0.481 CAO  IHZ 23 
IHZ CAM  CAM  C 0 1 Y N N -18.465 11.269 -15.725 5.720  -0.310 0.904  CAM  IHZ 24 
IHZ NAR  NAR  N 0 1 Y N N -18.176 10.853 -16.959 5.941  -1.601 1.054  NAR  IHZ 25 
IHZ CAN  CAN  C 0 1 Y N N -18.683 9.715  -17.443 5.173  -2.511 0.493  CAN  IHZ 26 
IHZ CBA  CBA  C 0 1 Y N N -19.551 8.920  -16.674 4.085  -2.136 -0.297 CBA  IHZ 27 
IHZ CAU  CAU  C 0 1 N N N -20.154 7.592  -17.199 3.228  -3.161 -0.930 CAU  IHZ 28 
IHZ OAC  OAC  O 0 1 N N N -21.038 7.016  -16.562 2.283  -2.825 -1.617 OAC  IHZ 29 
IHZ NAB  NAB  N 0 1 N N N -19.663 7.123  -18.351 3.495  -4.470 -0.746 NAB  IHZ 30 
IHZ HAP  HAP  H 0 1 N N N -17.601 10.203 -7.027  -3.983 1.133  -0.938 HAP  IHZ 31 
IHZ HAK  HAK  H 0 1 N N N -18.309 9.424  -2.868  -5.706 -1.824 1.605  HAK  IHZ 32 
IHZ HAH  HAH  H 0 1 N N N -20.693 8.971  -3.369  -3.634 -1.901 2.931  HAH  IHZ 33 
IHZ HAI  HAI  H 0 1 N N N -21.519 9.157  -5.687  -1.728 -0.466 2.325  HAI  IHZ 34 
IHZ HNAS HNAS H 0 0 N N N -21.104 10.005 -7.868  -1.811 2.163  0.034  HNAS IHZ 35 
IHZ HAQ  HAQ  H 0 1 N N N -18.604 10.602 -11.292 2.225  0.123  0.397  HAQ  IHZ 36 
IHZ HAL  HAL  H 0 1 N N N -22.108 8.933  -9.483  -0.473 3.394  -0.238 HAL  IHZ 37 
IHZ HAJ  HAJ  H 0 1 N N N -23.304 9.224  -11.629 1.437  4.883  -0.658 HAJ  IHZ 38 
IHZ HAA  HAA  H 0 1 N N N -23.514 10.261 -13.721 4.385  4.723  0.314  HAA  IHZ 39 
IHZ HAAA HAAA H 0 0 N N N -22.149 11.155 -14.473 4.886  3.700  -1.054 HAAA IHZ 40 
IHZ HAAB HAAB H 0 0 N N N -22.247 9.368  -14.627 3.761  5.053  -1.320 HAAB IHZ 41 
IHZ HNAT HNAT H 0 0 N N N -19.222 11.919 -13.452 5.181  2.129  -0.083 HNAT IHZ 42 
IHZ HAO  HAO  H 0 1 N N N -20.521 8.743  -14.758 2.984  -0.450 -1.086 HAO  IHZ 43 
IHZ HAM  HAM  H 0 1 N N N -18.032 12.190 -15.363 6.376  0.402  1.382  HAM  IHZ 44 
IHZ HAN  HAN  H 0 1 N N N -18.421 9.401  -18.443 5.389  -3.558 0.641  HAN  IHZ 45 
IHZ HNAB HNAB H 0 0 N N N -18.958 7.747  -18.688 4.248  -4.739 -0.198 HNAB IHZ 46 
IHZ HNAA HNAA H 0 0 N N N -19.955 6.281  -18.804 2.933  -5.142 -1.161 HNAA IHZ 47 
# 
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 
IHZ FAE CBD  SING N N 1  
IHZ CBD FAF  SING N N 2  
IHZ CBD FAG  SING N N 3  
IHZ CBD CBB  SING N N 4  
IHZ CBB CAP  DOUB Y N 5  
IHZ CBB CAK  SING Y N 6  
IHZ CAP CAX  SING Y N 7  
IHZ CAK CAH  DOUB N N 8  
IHZ CAH CAI  SING Y N 9  
IHZ CAI CAX  DOUB N N 10 
IHZ CAX NAS  SING Y N 11 
IHZ NAS CAV  SING N N 12 
IHZ CAV OAD  DOUB Y N 13 
IHZ CAV CAZ  SING N N 14 
IHZ CAZ CAQ  DOUB N N 15 
IHZ CAZ CAL  SING N N 16 
IHZ CAQ CBC  SING N N 17 
IHZ CAL CAJ  DOUB N N 18 
IHZ CAJ CAW  SING N N 19 
IHZ CAW CAA  SING Y N 20 
IHZ CAW CBC  DOUB Y N 21 
IHZ CBC NAT  SING Y N 22 
IHZ NAT CAY  SING N N 23 
IHZ CAY CAO  DOUB Y N 24 
IHZ CAY CAM  SING N N 25 
IHZ CAO CBA  SING Y N 26 
IHZ CAM NAR  DOUB N N 27 
IHZ NAR CAN  SING N N 28 
IHZ CAN CBA  DOUB Y N 29 
IHZ CBA CAU  SING N N 30 
IHZ CAU OAC  DOUB N N 31 
IHZ CAU NAB  SING N N 32 
IHZ CAP HAP  SING N N 33 
IHZ CAK HAK  SING N N 34 
IHZ CAH HAH  SING N N 35 
IHZ CAI HAI  SING Y N 36 
IHZ NAS HNAS SING Y N 37 
IHZ CAQ HAQ  SING Y N 38 
IHZ CAL HAL  SING N N 39 
IHZ CAJ HAJ  SING Y N 40 
IHZ CAA HAA  SING N N 41 
IHZ CAA HAAA SING Y N 42 
IHZ CAA HAAB SING Y N 43 
IHZ NAT HNAT SING N N 44 
IHZ CAO HAO  SING N N 45 
IHZ CAM HAM  SING N N 46 
IHZ CAN HAN  SING N N 47 
IHZ NAB HNAB SING N N 48 
IHZ NAB HNAA SING N N 49 
# 
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 
IHZ SMILES           ACDLabs              10.04 FC(F)(F)c1cccc(c1)NC(=O)c2cc(c(cc2)C)Nc3cc(cnc3)C(=O)N                                                                                                        
IHZ InChI            InChI                1.02b InChI=1/C21H17F3N4O2/c1-12-5-6-13(8-18(12)27-17-7-14(19(25)29)10-26-11-17)20(30)28-16-4-2-3-15(9-16)21(22,23)24/h2-11,27H,1H3,(H2,25,29)(H,28,30)/f/h28H,25H2 
IHZ InChIKey         InChI                1.02b SAAYRHKJHDIDPH-JTVQFFFUCR                                                                                                                                     
IHZ SMILES_CANONICAL CACTVS               3.341 Cc1ccc(cc1Nc2cncc(c2)C(N)=O)C(=O)Nc3cccc(c3)C(F)(F)F                                                                                                          
IHZ SMILES           CACTVS               3.341 Cc1ccc(cc1Nc2cncc(c2)C(N)=O)C(=O)Nc3cccc(c3)C(F)(F)F                                                                                                          
IHZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1Nc2cc(cnc2)C(=O)N)C(=O)Nc3cccc(c3)C(F)(F)F                                                                                                          
IHZ SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1Nc2cc(cnc2)C(=O)N)C(=O)Nc3cccc(c3)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 
IHZ "SYSTEMATIC NAME" ACDLabs              10.04 5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide 
IHZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-[[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]amino]pyridine-3-carboxamide 
# 
