data_AQU
# 
_chem_comp.id                                    AQU 
_chem_comp.name                                  "1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-[4-(quinazolin-4-ylamino)phenyl]urea" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H28 N8 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-10-07 
_chem_comp.pdbx_modified_date                    2012-10-05 
_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                        492.575 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AQU 
_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        3TZ9 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
AQU N1   N1   N 0 1 Y N N -10.617 35.096 -7.420  5.131  0.069  -1.302 N1   AQU 1  
AQU C2   C2   C 0 1 Y N N -11.902 34.569 -7.174  5.773  -0.499 -2.310 C2   AQU 2  
AQU N3   N3   N 0 1 Y N N -12.823 35.310 -6.396  7.045  -0.817 -2.258 N3   AQU 3  
AQU C4   C4   C 0 1 Y N N -12.477 36.509 -5.892  7.763  -0.570 -1.152 C4   AQU 4  
AQU C5   C5   C 0 1 Y N N -11.202 37.033 -6.134  7.121  0.038  -0.046 C5   AQU 5  
AQU C6   C6   C 0 1 Y N N -10.293 36.302 -6.900  5.746  0.356  -0.162 C6   AQU 6  
AQU CAA  CAA  C 0 1 N N N -0.849  27.339 -7.557  -4.165 -4.246 1.844  CAA  AQU 7  
AQU CAB  CAB  C 0 1 N N N -1.530  28.356 -5.398  -3.203 -4.435 -0.454 CAB  AQU 8  
AQU CAC  CAC  C 0 1 N N N -3.262  27.661 -7.091  -5.678 -4.302 -0.143 CAC  AQU 9  
AQU NAD  NAD  N 0 1 N N N 0.441   36.035 -8.592  -8.547 2.043  -1.988 NAD  AQU 10 
AQU OAE  OAE  O 0 1 N N N -4.745  32.517 -7.027  -0.828 -0.450 0.623  OAE  AQU 11 
AQU CAF  CAF  C 0 1 Y N N -13.013 38.462 -4.606  9.805  -0.623 0.087  CAF  AQU 12 
AQU CAG  CAG  C 0 1 Y N N -11.740 38.977 -4.847  9.172  -0.026 1.173  CAG  AQU 13 
AQU CAH  CAH  C 0 1 Y N N 1.844   33.017 -10.071 -6.003 3.268  0.365  CAH  AQU 14 
AQU CAJ  CAJ  C 0 1 Y N N 1.682   34.367 -9.734  -7.099 3.242  -0.475 CAJ  AQU 15 
AQU CAK  CAK  C 0 1 Y N N 0.952   32.051 -9.597  -5.240 2.131  0.546  CAK  AQU 16 
AQU CAL  CAL  C 0 1 Y N N -5.824  35.437 -6.856  1.530  0.430  0.011  CAL  AQU 17 
AQU CAM  CAM  C 0 1 Y N N -6.740  34.983 -9.046  1.734  2.447  1.304  CAM  AQU 18 
AQU CAN  CAN  C 0 1 Y N N -6.983  36.116 -6.502  2.893  0.235  0.100  CAN  AQU 19 
AQU CAO  CAO  C 0 1 Y N N -7.898  35.668 -8.697  3.098  2.253  1.393  CAO  AQU 20 
AQU CAP  CAP  C 0 1 Y N N -13.390 37.226 -5.128  9.123  -0.896 -1.061 CAP  AQU 21 
AQU CAQ  CAQ  C 0 1 Y N N -10.825 38.270 -5.614  7.850  0.304  1.119  CAQ  AQU 22 
AQU CAR  CAR  C 0 1 Y N N -0.273  33.788 -8.435  -6.674 0.925  -0.960 CAR  AQU 23 
AQU CAS  CAS  C 0 1 Y N N -2.823  30.517 -7.653  -3.096 -1.544 0.392  CAS  AQU 24 
AQU NAV  NAV  N 0 1 Y N N -0.670  30.324 -7.874  -5.273 -1.515 0.096  NAV  AQU 25 
AQU NAW  NAW  N 0 1 N N N -4.597  34.246 -8.479  -0.438 1.734  0.523  NAW  AQU 26 
AQU NAX  NAX  N 0 1 N N N -2.982  32.732 -8.494  -2.591 0.860  0.294  NAX  AQU 27 
AQU NAY  NAY  N 0 1 N N N -9.113  36.907 -7.071  5.064  0.948  0.880  NAY  AQU 28 
AQU CAZ  CAZ  C 0 1 N N N -4.150  33.116 -7.933  -1.270 0.674  0.485  CAZ  AQU 29 
AQU CBA  CBA  C 0 1 Y N N 0.617   34.754 -8.918  -7.438 2.069  -1.140 CBA  AQU 30 
AQU CBB  CBB  C 0 1 Y N N -5.713  34.857 -8.118  0.946  1.536  0.613  CBB  AQU 31 
AQU CBC  CBC  C 0 1 Y N N -8.023  36.227 -7.423  3.682  1.146  0.790  CBC  AQU 32 
AQU CBD  CBD  C 0 1 Y N N -0.122  32.430 -8.770  -5.573 0.956  -0.115 CBD  AQU 33 
AQU CBE  CBE  C 0 1 Y N N -1.786  29.703 -7.483  -4.256 -2.316 0.289  CBE  AQU 34 
AQU CBF  CBF  C 0 1 Y N N -2.309  31.637 -8.148  -3.451 -0.237 0.254  CBF  AQU 35 
AQU NBJ  NBJ  N 0 1 Y N N -0.987  31.510 -8.296  -4.799 -0.197 0.069  NBJ  AQU 36 
AQU CBK  CBK  C 0 1 N N N -1.864  28.270 -6.894  -4.325 -3.819 0.384  CBK  AQU 37 
AQU H2   H2   H 0 1 N N N -12.181 33.607 -7.577  5.225  -0.712 -3.216 H2   AQU 38 
AQU HAA  HAA  H 0 1 N N N -1.069  27.262 -8.632  -3.201 -3.902 2.220  HAA  AQU 39 
AQU HAAA HAAA H 0 0 N N N 0.164   27.744 -7.418  -4.965 -3.807 2.441  HAAA AQU 40 
AQU HAAB HAAB H 0 0 N N N -0.912  26.342 -7.098  -4.215 -5.332 1.913  HAAB AQU 41 
AQU HAB  HAB  H 0 1 N N N -2.249  29.022 -4.899  -3.252 -5.521 -0.385 HAB  AQU 42 
AQU HABA HABA H 0 0 N N N -1.589  27.353 -4.951  -3.317 -4.130 -1.494 HABA AQU 43 
AQU HABB HABB H 0 0 N N N -0.513  28.755 -5.272  -2.239 -4.091 -0.078 HABB AQU 44 
AQU HAC  HAC  H 0 1 N N N -4.015  28.312 -6.623  -6.478 -3.863 0.453  HAC  AQU 45 
AQU HACA HACA H 0 0 N N N -3.474  27.570 -8.167  -5.792 -3.997 -1.184 HACA AQU 46 
AQU HACB HACB H 0 0 N N N -3.297  26.665 -6.625  -5.728 -5.388 -0.075 HACB AQU 47 
AQU HNAD HNAD H 0 0 N N N -0.365  36.123 -8.007  -9.082 2.842  -2.114 HNAD AQU 48 
AQU HNAA HNAA H 0 0 N N N 1.247   36.368 -8.102  -8.783 1.224  -2.452 HNAA AQU 49 
AQU HAF  HAF  H 0 1 N N N -13.714 39.026 -4.009  10.853 -0.875 0.155  HAF  AQU 50 
AQU HAG  HAG  H 0 1 N N N -11.463 39.935 -4.433  9.735  0.178  2.072  HAG  AQU 51 
AQU HAH  HAH  H 0 1 N N N 2.667   32.719 -10.704 -5.739 4.182  0.877  HAH  AQU 52 
AQU HAJ  HAJ  H 0 1 N N N 2.378   35.105 -10.104 -7.694 4.133  -0.615 HAJ  AQU 53 
AQU HAK  HAK  H 0 1 N N N 1.087   31.014 -9.865  -4.383 2.155  1.203  HAK  AQU 54 
AQU HAL  HAL  H 0 1 N N N -5.008  35.359 -6.152  0.917  -0.276 -0.530 HAL  AQU 55 
AQU HAM  HAM  H 0 1 N N N -6.639  34.552 -10.031 1.280  3.308  1.773  HAM  AQU 56 
AQU HAN  HAN  H 0 1 N N N -7.077  36.555 -5.520  3.347  -0.626 -0.369 HAN  AQU 57 
AQU HAO  HAO  H 0 1 N N N -8.702  35.768 -9.411  3.711  2.962  1.930  HAO  AQU 58 
AQU HAP  HAP  H 0 1 N N N -14.378 36.831 -4.941  9.627  -1.360 -1.896 HAP  AQU 59 
AQU HAQ  HAQ  H 0 1 N N N -9.840  38.670 -5.804  7.369  0.767  1.968  HAQ  AQU 60 
AQU HAR  HAR  H 0 1 N N N -1.089  34.090 -7.795  -6.935 0.013  -1.475 HAR  AQU 61 
AQU HAS  HAS  H 0 1 N N N -3.861  30.312 -7.435  -2.096 -1.917 0.557  HAS  AQU 62 
AQU HNAX HNAX H 0 0 N N N -2.598  33.308 -9.216  -2.943 1.757  0.184  HNAX AQU 63 
AQU HNAW HNAW H 0 0 N N N -4.053  34.659 -9.209  -0.798 2.635  0.489  HNAW AQU 64 
AQU HNAY HNAY H 0 0 N N N -9.047  37.895 -6.931  5.544  1.228  1.676  HNAY AQU 65 
# 
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 
AQU N1  C2   DOUB Y N 1  
AQU N1  C6   SING Y N 2  
AQU C2  N3   SING Y N 3  
AQU N3  C4   DOUB Y N 4  
AQU C4  C5   SING Y N 5  
AQU C4  CAP  SING Y N 6  
AQU C5  C6   DOUB Y N 7  
AQU C5  CAQ  SING Y N 8  
AQU C6  NAY  SING N N 9  
AQU CAA CBK  SING N N 10 
AQU CAB CBK  SING N N 11 
AQU CAC CBK  SING N N 12 
AQU NAD CBA  SING N N 13 
AQU OAE CAZ  DOUB N N 14 
AQU CAF CAG  SING Y N 15 
AQU CAF CAP  DOUB Y N 16 
AQU CAG CAQ  DOUB Y N 17 
AQU CAH CAJ  DOUB Y N 18 
AQU CAH CAK  SING Y N 19 
AQU CAJ CBA  SING Y N 20 
AQU CAK CBD  DOUB Y N 21 
AQU CAL CAN  DOUB Y N 22 
AQU CAL CBB  SING Y N 23 
AQU CAM CAO  SING Y N 24 
AQU CAM CBB  DOUB Y N 25 
AQU CAN CBC  SING Y N 26 
AQU CAO CBC  DOUB Y N 27 
AQU CAR CBA  DOUB Y N 28 
AQU CAR CBD  SING Y N 29 
AQU CAS CBE  SING Y N 30 
AQU CAS CBF  DOUB Y N 31 
AQU NAV CBE  DOUB Y N 32 
AQU NAV NBJ  SING Y N 33 
AQU NAW CAZ  SING N N 34 
AQU NAW CBB  SING N N 35 
AQU NAX CAZ  SING N N 36 
AQU NAX CBF  SING N N 37 
AQU NAY CBC  SING N N 38 
AQU CBD NBJ  SING N N 39 
AQU CBE CBK  SING N N 40 
AQU CBF NBJ  SING Y N 41 
AQU C2  H2   SING N N 42 
AQU CAA HAA  SING N N 43 
AQU CAA HAAA SING N N 44 
AQU CAA HAAB SING N N 45 
AQU CAB HAB  SING N N 46 
AQU CAB HABA SING N N 47 
AQU CAB HABB SING N N 48 
AQU CAC HAC  SING N N 49 
AQU CAC HACA SING N N 50 
AQU CAC HACB SING N N 51 
AQU NAD HNAD SING N N 52 
AQU NAD HNAA SING N N 53 
AQU CAF HAF  SING N N 54 
AQU CAG HAG  SING N N 55 
AQU CAH HAH  SING N N 56 
AQU CAJ HAJ  SING N N 57 
AQU CAK HAK  SING N N 58 
AQU CAL HAL  SING N N 59 
AQU CAM HAM  SING N N 60 
AQU CAN HAN  SING N N 61 
AQU CAO HAO  SING N N 62 
AQU CAP HAP  SING N N 63 
AQU CAQ HAQ  SING N N 64 
AQU CAR HAR  SING N N 65 
AQU CAS HAS  SING N N 66 
AQU NAX HNAX SING N N 67 
AQU NAY HNAY SING N N 68 
AQU NAW HNAW SING N N 69 
# 
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 
AQU SMILES           ACDLabs              12.01 "O=C(Nc3ccc(Nc2ncnc1c2cccc1)cc3)Nc5cc(nn5c4cc(ccc4)N)C(C)(C)C"                                                                                                                         
AQU InChI            InChI                1.03  "InChI=1S/C28H28N8O/c1-28(2,3)24-16-25(36(35-24)21-8-6-7-18(29)15-21)34-27(37)33-20-13-11-19(12-14-20)32-26-22-9-4-5-10-23(22)30-17-31-26/h4-17H,29H2,1-3H3,(H,30,31,32)(H2,33,34,37)" 
AQU InChIKey         InChI                1.03  SHTNULLAAVPXRC-UHFFFAOYSA-N                                                                                                                                                            
AQU SMILES_CANONICAL CACTVS               3.370 "CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)n(n1)c5cccc(N)c5"                                                                                                                       
AQU SMILES           CACTVS               3.370 "CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)n(n1)c5cccc(N)c5"                                                                                                                       
AQU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3ccc(cc3)Nc4c5ccccc5ncn4"                                                                                                                       
AQU SMILES           "OpenEye OEToolkits" 1.7.2 "CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3ccc(cc3)Nc4c5ccccc5ncn4"                                                                                                                       
# 
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 
AQU "SYSTEMATIC NAME" ACDLabs              12.01 "1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-[4-(quinazolin-4-ylamino)phenyl]urea" 
AQU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "1-[2-(3-aminophenyl)-5-tert-butyl-pyrazol-3-yl]-3-[4-(quinazolin-4-ylamino)phenyl]urea"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
AQU "Create component" 2011-10-07 PDBJ 
AQU "Initial release"  2012-10-05 RCSB 
# 
