data_ZD6
# 
_chem_comp.id                                    ZD6 
_chem_comp.name                                  4-BROMO-2-FLUORO-N-[(4E)-6-METHOXY-7-[(1-METHYLPIPERIDIN-4-YL)METHOXY]QUINAZOLIN-4(1H)-YLIDENE]ANILINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H24 Br F N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-06-16 
_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                        475.354 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZD6 
_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   N 
_chem_comp.pdbx_model_coordinates_db_code        2IVU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
ZD6 CAK  CAK  C  0 1 N N N -24.718 15.944 -13.558 -7.183  -1.668 -0.393 CAK  ZD6 1  
ZD6 CAM  CAM  C  0 1 N N N -25.702 17.087 -13.832 -8.699  -1.461 -0.355 CAM  ZD6 2  
ZD6 NBD  NBD  N  0 1 N N N -26.203 17.732 -12.594 -9.071  -0.743 0.869  NBD  ZD6 3  
ZD6 CAB  CAB  C  0 1 N N N -27.457 18.397 -13.000 -10.530 -0.576 0.832  CAB  ZD6 4  
ZD6 CAN  CAN  C  0 1 N N N -26.568 16.809 -11.474 -8.491  0.601  0.781  CAN  ZD6 5  
ZD6 CAL  CAL  C  0 1 N N N -25.569 15.664 -11.279 -6.964  0.507  0.806  CAL  ZD6 6  
ZD6 CBC  CBC  C  0 1 N N N -25.326 14.931 -12.603 -6.489  -0.302 -0.405 CBC  ZD6 7  
ZD6 CAO  CAO  C  0 1 N N N -24.386 13.748 -12.412 -4.973  -0.498 -0.327 CAO  ZD6 8  
ZD6 OAT  OAT  O  0 1 N N N -25.236 12.749 -11.889 -4.322  0.768  -0.456 OAT  ZD6 9  
ZD6 CAY  CAY  C  0 1 Y N N -24.711 11.509 -11.651 -2.987  0.532  -0.380 CAY  ZD6 10 
ZD6 CAI  CAI  C  0 1 Y N N -23.491 11.085 -12.147 -2.526  -0.763 -0.209 CAI  ZD6 11 
ZD6 CAX  CAX  C  0 1 Y N N -25.478 10.656 -10.876 -2.088  1.596  -0.486 CAX  ZD6 12 
ZD6 OAS  OAS  O  0 1 N N N -26.687 11.167 -10.424 -2.555  2.862  -0.659 OAS  ZD6 13 
ZD6 CAA  CAA  C  0 1 N N N -27.471 10.395 -9.487  -1.412  3.718  -0.724 CAA  ZD6 14 
ZD6 CAJ  CAJ  C  0 1 Y N N -25.011 9.362  -10.610 -0.728  1.369  -0.410 CAJ  ZD6 15 
ZD6 C5   C5   C  0 1 Y N N -23.781 8.928  -11.115 -0.258  0.069  -0.232 C5   ZD6 16 
ZD6 C4   C4   C  0 1 Y N N -23.022 9.809  -11.881 -1.164  -1.002 -0.131 C4   ZD6 17 
ZD6 N3   N3   N  0 1 Y N N -21.832 9.411  -12.388 -0.655  -2.280 0.046  N3   ZD6 18 
ZD6 C2   C2   C  0 1 Y N N -21.375 8.189  -12.147 0.682   -2.482 0.118  C2   ZD6 19 
ZD6 N1   N1   N  0 1 Y N N -22.056 7.330  -11.396 1.556   -1.522 0.030  N1   ZD6 20 
ZD6 C6   C6   C  0 1 Y N N -23.259 7.628  -10.861 1.183   -0.233 -0.143 C6   ZD6 21 
ZD6 NAR  NAR  N  0 1 N N N -23.925 6.703  -10.107 2.086   0.729  -0.231 NAR  ZD6 22 
ZD6 CAW  CAW  C  0 1 Y N N -23.372 5.544  -9.725  3.415   0.427  -0.146 CAW  ZD6 23 
ZD6 CAF  CAF  C  0 1 Y N N -23.930 4.328  -10.102 3.917   -0.719 -0.768 CAF  ZD6 24 
ZD6 CAE  CAE  C  0 1 Y N N -23.350 3.136  -9.669  5.261   -1.017 -0.678 CAE  ZD6 25 
ZD6 CAU  CAU  C  0 1 Y N N -22.206 3.183  -8.866  6.113   -0.184 0.027  CAU  ZD6 26 
ZD6 BR   BR   BR 0 0 N N N -21.244 1.669  -8.195  7.953   -0.603 0.143  BR   ZD6 27 
ZD6 CAH  CAH  C  0 1 Y N N -21.668 4.385  -8.498  5.625   0.953  0.647  CAH  ZD6 28 
ZD6 CAV  CAV  C  0 1 Y N N -22.240 5.537  -8.918  4.283   1.268  0.560  CAV  ZD6 29 
ZD6 FAC  FAC  F  0 1 N N N -21.633 6.640  -8.483  3.808   2.379  1.165  FAC  ZD6 30 
ZD6 HAK1 1HAK H  0 0 N N N -23.808 16.361 -13.101 -6.913  -2.221 -1.292 HAK1 ZD6 31 
ZD6 HAK2 2HAK H  0 0 N N N -24.475 15.443 -14.507 -6.870  -2.228 0.488  HAK2 ZD6 32 
ZD6 HAM1 1HAM H  0 0 N N N -26.569 16.658 -14.355 -9.007  -0.880 -1.224 HAM1 ZD6 33 
ZD6 HAM2 2HAM H  0 0 N N N -25.186 17.850 -14.434 -9.197  -2.430 -0.373 HAM2 ZD6 34 
ZD6 HAB1 1HAB H  0 0 N N N -27.993 17.760 -13.719 -11.007 -1.556 0.797  HAB1 ZD6 35 
ZD6 HAB2 2HAB H  0 0 N N N -27.224 19.364 -13.470 -10.857 -0.045 1.726  HAB2 ZD6 36 
ZD6 HAB3 3HAB H  0 0 N N N -28.088 18.562 -12.114 -10.808 -0.004 -0.052 HAB3 ZD6 37 
ZD6 HAN1 1HAN H  0 0 N N N -27.538 16.357 -11.726 -8.810  1.073  -0.148 HAN1 ZD6 38 
ZD6 HAN2 2HAN H  0 0 N N N -26.604 17.395 -10.544 -8.831  1.199  1.626  HAN2 ZD6 39 
ZD6 HAL1 1HAL H  0 0 N N N -25.981 14.952 -10.549 -6.644  0.013  1.723  HAL1 ZD6 40 
ZD6 HAL2 2HAL H  0 0 N N N -24.616 16.075 -10.915 -6.537  1.510  0.764  HAL2 ZD6 41 
ZD6 HBC  HBC  H  0 1 N N N -26.269 14.527 -12.999 -6.742  0.228  -1.323 HBC  ZD6 42 
ZD6 HAO1 1HAO H  0 0 N N N -23.534 13.976 -11.755 -4.650  -1.156 -1.134 HAO1 ZD6 43 
ZD6 HAO2 2HAO H  0 0 N N N -23.927 13.435 -13.362 -4.713  -0.945 0.632  HAO2 ZD6 44 
ZD6 HAI  HAI  H  0 1 N N N -22.897 11.757 -12.749 -3.226  -1.582 -0.132 HAI  ZD6 45 
ZD6 HAA1 1HAA H  0 0 N N N -27.759 9.440  -9.950  -1.738  4.749  -0.863 HAA1 ZD6 46 
ZD6 HAA2 2HAA H  0 0 N N N -28.375 10.959 -9.214  -0.845  3.638  0.203  HAA2 ZD6 47 
ZD6 HAA3 3HAA H  0 0 N N N -26.875 10.199 -8.584  -0.783  3.420  -1.562 HAA3 ZD6 48 
ZD6 HAJ  HAJ  H  0 1 N N N -25.607 8.692  -10.008 -0.033  2.192  -0.488 HAJ  ZD6 49 
ZD6 H3   H3   H  0 1 N N N -21.294 10.042 -12.947 -1.261  -3.034 0.118  H3   ZD6 50 
ZD6 H2   H2   H  0 1 N N N -20.429 7.886  -12.570 1.041   -3.491 0.257  H2   ZD6 51 
ZD6 HAF  HAF  H  0 1 N N N -24.810 4.306  -10.728 3.254   -1.370 -1.318 HAF  ZD6 52 
ZD6 HAE  HAE  H  0 1 N N N -23.780 2.186  -9.951  5.649   -1.903 -1.159 HAE  ZD6 53 
ZD6 HAH  HAH  H  0 1 N N N -20.788 4.415  -7.873  6.296   1.598  1.195  HAH  ZD6 54 
# 
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 
ZD6 CAK CAM  SING N N 1  
ZD6 CAK CBC  SING N N 2  
ZD6 CAK HAK1 SING N N 3  
ZD6 CAK HAK2 SING N N 4  
ZD6 CAM NBD  SING N N 5  
ZD6 CAM HAM1 SING N N 6  
ZD6 CAM HAM2 SING N N 7  
ZD6 NBD CAB  SING N N 8  
ZD6 NBD CAN  SING N N 9  
ZD6 CAB HAB1 SING N N 10 
ZD6 CAB HAB2 SING N N 11 
ZD6 CAB HAB3 SING N N 12 
ZD6 CAN CAL  SING N N 13 
ZD6 CAN HAN1 SING N N 14 
ZD6 CAN HAN2 SING N N 15 
ZD6 CAL CBC  SING N N 16 
ZD6 CAL HAL1 SING N N 17 
ZD6 CAL HAL2 SING N N 18 
ZD6 CBC CAO  SING N N 19 
ZD6 CBC HBC  SING N N 20 
ZD6 CAO OAT  SING N N 21 
ZD6 CAO HAO1 SING N N 22 
ZD6 CAO HAO2 SING N N 23 
ZD6 OAT CAY  SING N N 24 
ZD6 CAY CAI  DOUB Y N 25 
ZD6 CAY CAX  SING Y N 26 
ZD6 CAI C4   SING Y N 27 
ZD6 CAI HAI  SING N N 28 
ZD6 CAX OAS  SING N N 29 
ZD6 CAX CAJ  DOUB Y N 30 
ZD6 OAS CAA  SING N N 31 
ZD6 CAA HAA1 SING N N 32 
ZD6 CAA HAA2 SING N N 33 
ZD6 CAA HAA3 SING N N 34 
ZD6 CAJ C5   SING Y N 35 
ZD6 CAJ HAJ  SING N N 36 
ZD6 C5  C4   DOUB Y N 37 
ZD6 C5  C6   SING Y N 38 
ZD6 C4  N3   SING Y N 39 
ZD6 N3  C2   SING Y N 40 
ZD6 N3  H3   SING N N 41 
ZD6 C2  N1   DOUB Y N 42 
ZD6 C2  H2   SING N N 43 
ZD6 N1  C6   SING Y N 44 
ZD6 C6  NAR  DOUB N Z 45 
ZD6 NAR CAW  SING N N 46 
ZD6 CAW CAF  DOUB Y N 47 
ZD6 CAW CAV  SING Y N 48 
ZD6 CAF CAE  SING Y N 49 
ZD6 CAF HAF  SING N N 50 
ZD6 CAE CAU  DOUB Y N 51 
ZD6 CAE HAE  SING N N 52 
ZD6 CAU BR   SING N N 53 
ZD6 CAU CAH  SING Y N 54 
ZD6 CAH CAV  DOUB Y N 55 
ZD6 CAH HAH  SING N N 56 
ZD6 CAV FAC  SING N N 57 
# 
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 
ZD6 SMILES           ACDLabs              10.04 Brc4ccc(\N=C3/N=CNc2cc(OCC1CCN(C)CC1)c(OC)cc23)c(F)c4                                                                                                                           
ZD6 InChI            InChI                1.02b InChI=1/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)/f/h25H/b27-22- 
ZD6 InChIKey         InChI                1.02b UHTHHESEBZOYNR-GQUGTPNXDA                                                                                                                                                       
ZD6 SMILES_CANONICAL CACTVS               3.341 COc1cc2c(NC=NC2=Nc3ccc(Br)cc3F)cc1OCC4CCN(C)CC4                                                                                                                                 
ZD6 SMILES           CACTVS               3.341 COc1cc2c(NC=NC2=Nc3ccc(Br)cc3F)cc1OCC4CCN(C)CC4                                                                                                                                 
ZD6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN1CCC(CC1)COc2cc3c(cc2OC)/C(=N/c4ccc(cc4F)Br)/N=CN3                                                                                                                            
ZD6 SMILES           "OpenEye OEToolkits" 1.5.0 CN1CCC(CC1)COc2cc3c(cc2OC)C(=Nc4ccc(cc4F)Br)N=CN3                                                                                                                               
# 
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 
ZD6 "SYSTEMATIC NAME" ACDLabs              10.04 4-bromo-2-fluoro-N-[(4Z)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4(1H)-ylidene]aniline 
ZD6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-(4-bromo-2-fluoro-phenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-1H-quinazolin-4-imine        
# 
