data_PD5
# 
_chem_comp.id                                    PD5 
_chem_comp.name                                  1-{4-[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl}-3-[3-(trifluoromethyl)phenyl]urea 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H20 F3 N7 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         1-(4-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl)-3-(3-(trifluoromethyl)phenyl)urea 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-10-06 
_chem_comp.pdbx_modified_date                    2008-10-24 
_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                        455.436 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PD5 
_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        3EL8 
_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 
PD5 C4   C4   C 0 1 Y N N 6.201  8.119  6.717  6.065  0.833  -0.234 C4   PD5 1  
PD5 C5   C5   C 0 1 Y N N 5.549  7.114  7.417  4.676  0.943  -0.031 C5   PD5 2  
PD5 C6   C6   C 0 1 Y N N 6.305  6.071  7.938  4.122  2.224  0.132  C6   PD5 3  
PD5 N1   N1   N 0 1 Y N N 7.632  6.079  7.741  4.936  3.274  0.087  N1   PD5 4  
PD5 N3   N3   N 0 1 Y N N 7.531  8.063  6.559  6.797  1.946  -0.263 N3   PD5 5  
PD5 CAA  CAA  C 0 1 N N N 4.515  11.274 5.900  8.027  -2.004 0.577  CAA  PD5 6  
PD5 CBE  CBE  C 0 1 N N N 5.528  10.183 5.549  7.674  -1.066 -0.579 CBE  PD5 7  
PD5 CAB  CAB  C 0 1 N N N 5.459  9.834  4.061  7.679  -1.850 -1.892 CAB  PD5 8  
PD5 NBF  NBF  N 0 1 Y N N 5.255  8.977  6.345  6.343  -0.496 -0.356 NBF  PD5 9  
PD5 NAS  NAS  N 0 1 Y N N 4.134  8.632  6.723  5.159  -1.232 -0.234 NAS  PD5 10 
PD5 C2   C2   C 0 1 Y N N 8.218  7.055  7.068  6.234  3.124  -0.105 C2   PD5 11 
PD5 NAC  NAC  N 0 1 N N N 5.733  5.088  8.628  2.765  2.387  0.334  NAC  PD5 12 
PD5 CBB  CBB  C 0 1 Y N N 4.210  7.484  7.394  4.146  -0.419 -0.046 CBB  PD5 13 
PD5 CAZ  CAZ  C 0 1 Y N N 3.162  6.771  7.969  2.727  -0.811 0.129  CAZ  PD5 14 
PD5 CAO  CAO  C 0 1 Y N N 2.249  7.434  8.780  1.722  -0.111 -0.537 CAO  PD5 15 
PD5 CAM  CAM  C 0 1 Y N N 1.108  6.776  9.224  0.403  -0.477 -0.373 CAM  PD5 16 
PD5 CAN  CAN  C 0 1 Y N N 2.938  5.440  7.637  2.395  -1.884 0.955  CAN  PD5 17 
PD5 CAL  CAL  C 0 1 Y N N 1.795  4.784  8.082  1.075  -2.247 1.116  CAL  PD5 18 
PD5 CAX  CAX  C 0 1 Y N N 0.865  5.455  8.866  0.075  -1.544 0.455  CAX  PD5 19 
PD5 NAT  NAT  N 0 1 N N N -0.320 4.932  9.175  -1.264 -1.913 0.621  NAT  PD5 20 
PD5 CAV  CAV  C 0 1 N N N -0.737 3.696  8.915  -2.225 -0.968 0.651  CAV  PD5 21 
PD5 OAD  OAD  O 0 1 N N N -0.030 2.856  8.360  -1.921 0.209  0.627  OAD  PD5 22 
PD5 NAU  NAU  N 0 1 N N N -1.982 3.444  9.313  -3.522 -1.328 0.707  NAU  PD5 23 
PD5 CAY  CAY  C 0 1 Y N N -2.657 2.304  9.181  -4.523 -0.352 0.645  CAY  PD5 24 
PD5 CAP  CAP  C 0 1 Y N N -2.130 1.165  8.583  -5.708 -0.612 -0.029 CAP  PD5 25 
PD5 CAJ  CAJ  C 0 1 Y N N -3.962 2.276  9.662  -4.334 0.878  1.263  CAJ  PD5 26 
PD5 CAH  CAH  C 0 1 Y N N -4.740 1.132  9.546  -5.323 1.839  1.201  CAH  PD5 27 
PD5 CAK  CAK  C 0 1 Y N N -4.205 0.000  8.944  -6.501 1.579  0.524  CAK  PD5 28 
PD5 CBA  CBA  C 0 1 Y N N -2.902 0.013  8.464  -6.694 0.354  -0.088 CBA  PD5 29 
PD5 CBG  CBG  C 0 1 N N N -2.344 -1.259 7.827  -7.981 0.072  -0.820 CBG  PD5 30 
PD5 FAF  FAF  F 0 1 N N N -2.294 -2.218 8.745  -8.908 -0.487 0.065  FAF  PD5 31 
PD5 FAG  FAG  F 0 1 N N N -3.144 -1.641 6.838  -8.493 1.267  -1.339 FAG  PD5 32 
PD5 FAE  FAE  F 0 1 N N N -1.124 -1.056 7.345  -7.736 -0.824 -1.866 FAE  PD5 33 
PD5 HAA  HAA  H 0 1 N N N 4.272  11.218 6.971  7.293  -2.807 0.631  HAA  PD5 34 
PD5 HAAA HAAA H 0 0 N N N 4.945  12.260 5.673  9.018  -2.428 0.411  HAAA PD5 35 
PD5 HAAB HAAB H 0 0 N N N 3.599  11.128 5.308  8.023  -1.445 1.513  HAAB PD5 36 
PD5 HBE  HBE  H 0 1 N N N 6.536  10.561 5.777  8.408  -0.262 -0.632 HBE  PD5 37 
PD5 HAB  HAB  H 0 1 N N N 5.442  10.760 3.467  6.945  -2.654 -1.839 HAB  PD5 38 
PD5 HABA HABA H 0 0 N N N 6.340  9.236  3.784  7.428  -1.182 -2.716 HABA PD5 39 
PD5 HABB HABB H 0 0 N N N 4.545  9.255  3.862  8.670  -2.274 -2.058 HABB PD5 40 
PD5 H2   H2   H 0 1 N N N 9.289  7.028  6.930  6.858  4.004  -0.135 H2   PD5 41 
PD5 HNAC HNAC H 0 0 N N N 5.589  4.300  8.030  2.216  1.625  0.576  HNAC PD5 42 
PD5 HNAA HNAA H 0 0 N N N 6.327  4.825  9.388  2.362  3.263  0.233  HNAA PD5 43 
PD5 HAO  HAO  H 0 1 N N N 2.426  8.460  9.065  1.976  0.719  -1.181 HAO  PD5 44 
PD5 HAM  HAM  H 0 1 N N N 0.402  7.297  9.854  -0.376 0.065  -0.889 HAM  PD5 45 
PD5 HAN  HAN  H 0 1 N N N 3.657  4.911  7.029  3.172  -2.431 1.469  HAN  PD5 46 
PD5 HAL  HAL  H 0 1 N N N 1.630  3.750  7.817  0.818  -3.078 1.756  HAL  PD5 47 
PD5 HNAT HNAT H 0 0 N N N -0.963 5.531  9.652  -1.501 -2.849 0.714  HNAT PD5 48 
PD5 HNAU HNAU H 0 0 N N N -2.465 4.196  9.762  -3.763 -2.264 0.790  HNAU PD5 49 
PD5 HAP  HAP  H 0 1 N N N -1.117 1.174  8.209  -5.859 -1.569 -0.507 HAP  PD5 50 
PD5 HAJ  HAJ  H 0 1 N N N -4.376 3.156  10.132 -3.415 1.081  1.793  HAJ  PD5 51 
PD5 HAH  HAH  H 0 1 N N N -5.753 1.122  9.921  -5.177 2.795  1.681  HAH  PD5 52 
PD5 HAK  HAK  H 0 1 N N N -4.805 -0.893 8.849  -7.273 2.332  0.477  HAK  PD5 53 
# 
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 
PD5 NBF C4   SING Y N 1  
PD5 N3  C4   DOUB Y N 2  
PD5 C4  C5   SING N N 3  
PD5 CBB C5   SING Y N 4  
PD5 C5  C6   DOUB Y N 5  
PD5 N1  C6   SING Y N 6  
PD5 C6  NAC  SING N N 7  
PD5 C2  N1   DOUB N N 8  
PD5 N3  C2   SING N N 9  
PD5 CBE CAA  SING N N 10 
PD5 CAA HAA  SING N N 11 
PD5 CAA HAAA SING N N 12 
PD5 CAA HAAB SING N N 13 
PD5 CAB CBE  SING N N 14 
PD5 CBE NBF  SING N N 15 
PD5 CBE HBE  SING N N 16 
PD5 CAB HAB  SING Y N 17 
PD5 CAB HABA SING Y N 18 
PD5 CAB HABB SING Y N 19 
PD5 NBF NAS  SING Y N 20 
PD5 NAS CBB  DOUB N N 21 
PD5 C2  H2   SING N N 22 
PD5 NAC HNAC SING N N 23 
PD5 NAC HNAA SING Y N 24 
PD5 CBB CAZ  SING N N 25 
PD5 CAN CAZ  DOUB Y N 26 
PD5 CAZ CAO  SING Y N 27 
PD5 CAO CAM  DOUB N N 28 
PD5 CAO HAO  SING N N 29 
PD5 CAX CAM  SING Y N 30 
PD5 CAM HAM  SING Y N 31 
PD5 CAN CAL  SING N N 32 
PD5 CAN HAN  SING Y N 33 
PD5 CAL CAX  DOUB N N 34 
PD5 CAL HAL  SING Y N 35 
PD5 CAX NAT  SING N N 36 
PD5 CAV NAT  SING N N 37 
PD5 NAT HNAT SING N N 38 
PD5 OAD CAV  DOUB N N 39 
PD5 CAV NAU  SING N N 40 
PD5 CAY NAU  SING N N 41 
PD5 NAU HNAU SING N N 42 
PD5 CAP CAY  DOUB Y N 43 
PD5 CAY CAJ  SING Y N 44 
PD5 CBA CAP  SING N N 45 
PD5 CAP HAP  SING N N 46 
PD5 CAH CAJ  DOUB Y N 47 
PD5 CAJ HAJ  SING N N 48 
PD5 CAK CAH  SING Y N 49 
PD5 CAH HAH  SING N N 50 
PD5 CBA CAK  DOUB Y N 51 
PD5 CAK HAK  SING Y N 52 
PD5 CBG CBA  SING N N 53 
PD5 FAG CBG  SING N N 54 
PD5 FAE CBG  SING N N 55 
PD5 CBG FAF  SING N N 56 
# 
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 
PD5 SMILES           ACDLabs              10.04 FC(F)(F)c1cc(ccc1)NC(=O)Nc4ccc(c3nn(c2ncnc(c23)N)C(C)C)cc4                                                                                                                        
PD5 InChI            InChI                1.02b InChI=1/C22H20F3N7O/c1-12(2)32-20-17(19(26)27-11-28-20)18(31-32)13-6-8-15(9-7-13)29-21(33)30-16-5-3-4-14(10-16)22(23,24)25/h3-12H,1-2H3,(H2,26,27,28)(H2,29,30,33)/f/h29-30H,26H2 
PD5 InChIKey         InChI                1.02b LEERPLGXOHLQPF-RGVBFFNGCC                                                                                                                                                         
PD5 SMILES_CANONICAL CACTVS               3.341 CC(C)n1nc(c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2)c4c(N)ncnc14                                                                                                                        
PD5 SMILES           CACTVS               3.341 CC(C)n1nc(c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2)c4c(N)ncnc14                                                                                                                        
PD5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)n1c2c(c(n1)c3ccc(cc3)NC(=O)Nc4cccc(c4)C(F)(F)F)c(ncn2)N                                                                                                                      
PD5 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)n1c2c(c(n1)c3ccc(cc3)NC(=O)Nc4cccc(c4)C(F)(F)F)c(ncn2)N                                                                                                                      
# 
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 
PD5 "SYSTEMATIC NAME" ACDLabs              10.04 1-{4-[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl}-3-[3-(trifluoromethyl)phenyl]urea 
PD5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-[4-(4-amino-1-propan-2-yl-pyrazolo[5,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea        
# 
