data_WPF
# 
_chem_comp.id                                    WPF 
_chem_comp.name                                  "3-[(4S)-6-CHLORO-2-METHYL-4-(4-METHYLPHENYL)QUINAZOLIN-3(4H)-YL]-N,N-DIMETHYLPROPAN-1-AMINE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H26 Cl N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-08-06 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        355.904 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WPF 
_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        2WPF 
_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 
WPF CAR  CAR  C  0 1 N N N -6.606  -1.101 -18.249 6.811  0.501  0.853  CAR  WPF 1  
WPF NAQ  NAQ  N  0 1 N N N -7.288  0.191  -18.539 5.494  -0.086 0.572  NAQ  WPF 2  
WPF CAY  CAY  C  0 1 N N N -7.098  1.201  -17.457 5.161  -1.130 1.550  CAY  WPF 3  
WPF CAP  CAP  C  0 1 N N N -6.827  0.706  -19.852 4.453  0.951  0.534  CAP  WPF 4  
WPF CAO  CAO  C  0 1 N N N -7.967  1.434  -20.530 3.153  0.349  -0.003 CAO  WPF 5  
WPF CAN  CAN  C  0 1 N N N -7.990  1.138  -22.007 2.069  1.429  -0.042 CAN  WPF 6  
WPF NAM  NAM  N  0 1 N N N -8.880  2.111  -22.746 0.821  0.849  -0.544 NAM  WPF 7  
WPF CAW  CAW  C  0 1 N N N -10.187 1.737  -23.126 0.580  0.769  -1.891 CAW  WPF 8  
WPF CAX  CAX  C  0 1 N N N -10.739 0.343  -22.778 1.158  1.808  -2.817 CAX  WPF 9  
WPF NAV  NAV  N  0 1 N N N -11.015 2.612  -23.855 -0.144 -0.197 -2.376 NAV  WPF 10 
WPF CAU  CAU  C  0 1 Y N N -10.634 3.898  -24.214 -0.682 -1.157 -1.560 CAU  WPF 11 
WPF CAT  CAT  C  0 1 Y N N -11.539 4.726  -24.907 -1.178 -2.345 -2.098 CAT  WPF 12 
WPF CAS  CAS  C  0 1 Y N N -11.170 6.024  -25.258 -1.716 -3.303 -1.263 CAS  WPF 13 
WPF CAI  CAI  C  0 1 Y N N -9.895  6.472  -24.883 -1.765 -3.090 0.104  CAI  WPF 14 
WPF CL1  CL1  CL 0 0 N N N -9.350  8.090  -25.272 -2.443 -4.302 1.145  CL1  WPF 15 
WPF CAJ  CAJ  C  0 1 Y N N -9.014  5.638  -24.196 -1.274 -1.912 0.645  CAJ  WPF 16 
WPF CAK  CAK  C  0 1 Y N N -9.364  4.346  -23.859 -0.736 -0.950 -0.180 CAK  WPF 17 
WPF CAL  CAL  C  0 1 N N S -8.343  3.453  -23.091 -0.197 0.337  0.387  CAL  WPF 18 
WPF CAF  CAF  C  0 1 Y N N -7.049  3.187  -23.895 -1.315 1.338  0.523  CAF  WPF 19 
WPF CAG  CAG  C  0 1 Y N N -7.104  2.297  -24.959 -1.887 1.571  1.760  CAG  WPF 20 
WPF CAD  CAD  C  0 1 Y N N -5.973  2.021  -25.709 -2.912 2.489  1.885  CAD  WPF 21 
WPF CAC  CAC  C  0 1 Y N N -4.731  2.588  -25.335 -3.365 3.175  0.774  CAC  WPF 22 
WPF CAA  CAA  C  0 1 N N N -3.518  2.259  -26.172 -4.484 4.176  0.910  CAA  WPF 23 
WPF CAB  CAB  C  0 1 Y N N -4.655  3.484  -24.269 -2.792 2.944  -0.463 CAB  WPF 24 
WPF CAE  CAE  C  0 1 Y N N -5.815  3.794  -23.536 -1.764 2.028  -0.587 CAE  WPF 25 
WPF HAR1 HAR1 H  0 0 N N N -6.438  -1.647 -19.189 7.562  -0.289 0.876  HAR1 WPF 26 
WPF HAR2 HAR2 H  0 0 N N N -5.640  -0.904 -17.762 7.062  1.220  0.074  HAR2 WPF 27 
WPF HAR3 HAR3 H  0 0 N N N -7.237  -1.707 -17.582 6.785  1.005  1.819  HAR3 WPF 28 
WPF HAY1 HAY1 H  0 0 N N N -7.051  0.692  -16.483 5.145  -0.697 2.551  HAY1 WPF 29 
WPF HAY2 HAY2 H  0 0 N N N -6.160  1.750  -17.629 4.181  -1.547 1.318  HAY2 WPF 30 
WPF HAY3 HAY3 H  0 0 N N N -7.942  1.906  -17.461 5.912  -1.919 1.508  HAY3 WPF 31 
WPF HAP1 HAP1 H  0 0 N N N -5.986  1.399  -19.701 4.287  1.336  1.540  HAP1 WPF 32 
WPF HAP2 HAP2 H  0 0 N N N -6.498  -0.133 -20.483 4.773  1.764  -0.118 HAP2 WPF 33 
WPF HAO1 HAO1 H  0 0 N N N -8.917  1.106  -20.084 3.319  -0.036 -1.009 HAO1 WPF 34 
WPF HAO2 HAO2 H  0 0 N N N -7.828  2.516  -20.389 2.832  -0.464 0.649  HAO2 WPF 35 
WPF HAN1 HAN1 H  0 0 N N N -6.967  1.220  -22.403 1.910  1.820  0.963  HAN1 WPF 36 
WPF HAN2 HAN2 H  0 0 N N N -8.386  0.122  -22.153 2.386  2.237  -0.701 HAN2 WPF 37 
WPF HAL  HAL  H  0 1 N N N -8.134  4.037  -22.183 0.254  0.150  1.361  HAL  WPF 38 
WPF HAX1 HAX1 H  0 0 N N N -10.871 -0.241 -23.701 2.176  1.528  -3.087 HAX1 WPF 39 
WPF HAX2 HAX2 H  0 0 N N N -10.032 -0.176 -22.114 0.547  1.871  -3.718 HAX2 WPF 40 
WPF HAX3 HAX3 H  0 0 N N N -11.709 0.449  -22.270 1.168  2.776  -2.316 HAX3 WPF 41 
WPF HAT  HAT  H  0 1 N N N -12.519 4.355  -25.167 -1.141 -2.514 -3.164 HAT  WPF 42 
WPF HAS  HAS  H  0 1 N N N -11.846 6.666  -25.803 -2.100 -4.223 -1.678 HAS  WPF 43 
WPF HAJ  HAJ  H  0 1 N N N -8.038  6.010  -23.922 -1.314 -1.749 1.711  HAJ  WPF 44 
WPF HAG  HAG  H  0 1 N N N -8.039  1.815  -25.204 -1.533 1.035  2.628  HAG  WPF 45 
WPF HAE  HAE  H  0 1 N N N -5.768  4.486  -22.709 -1.314 1.849  -1.553 HAE  WPF 46 
WPF HAD  HAD  H  0 1 N N N -6.038  1.377  -26.574 -3.360 2.670  2.851  HAD  WPF 47 
WPF HAA1 HAA1 H  0 0 N N N -3.812  2.179  -27.229 -4.066 5.161  1.122  HAA1 WPF 48 
WPF HAA2 HAA2 H  0 0 N N N -2.768  3.056  -26.059 -5.052 4.215  -0.019 HAA2 WPF 49 
WPF HAA3 HAA3 H  0 0 N N N -3.090  1.302  -25.837 -5.141 3.877  1.727  HAA3 WPF 50 
WPF HAB  HAB  H  0 1 N N N -3.710  3.938  -24.008 -3.146 3.480  -1.331 HAB  WPF 51 
# 
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 
WPF CAR NAQ  SING N N 1  
WPF NAQ CAY  SING N N 2  
WPF NAQ CAP  SING N N 3  
WPF CAP CAO  SING N N 4  
WPF CAO CAN  SING N N 5  
WPF CAN NAM  SING N N 6  
WPF NAM CAW  SING N N 7  
WPF NAM CAL  SING N N 8  
WPF CAW CAX  SING N N 9  
WPF CAW NAV  DOUB N N 10 
WPF NAV CAU  SING N N 11 
WPF CAU CAT  SING Y N 12 
WPF CAU CAK  DOUB Y N 13 
WPF CAT CAS  DOUB Y N 14 
WPF CAS CAI  SING Y N 15 
WPF CAI CL1  SING N N 16 
WPF CAI CAJ  DOUB Y N 17 
WPF CAJ CAK  SING Y N 18 
WPF CAK CAL  SING N N 19 
WPF CAL CAF  SING N N 20 
WPF CAF CAG  SING Y N 21 
WPF CAF CAE  DOUB Y N 22 
WPF CAG CAD  DOUB Y N 23 
WPF CAD CAC  SING Y N 24 
WPF CAC CAA  SING N N 25 
WPF CAC CAB  DOUB Y N 26 
WPF CAB CAE  SING Y N 27 
WPF CAR HAR1 SING N N 28 
WPF CAR HAR2 SING N N 29 
WPF CAR HAR3 SING N N 30 
WPF CAY HAY1 SING N N 31 
WPF CAY HAY2 SING N N 32 
WPF CAY HAY3 SING N N 33 
WPF CAP HAP1 SING N N 34 
WPF CAP HAP2 SING N N 35 
WPF CAO HAO1 SING N N 36 
WPF CAO HAO2 SING N N 37 
WPF CAN HAN1 SING N N 38 
WPF CAN HAN2 SING N N 39 
WPF CAL HAL  SING N N 40 
WPF CAX HAX1 SING N N 41 
WPF CAX HAX2 SING N N 42 
WPF CAX HAX3 SING N N 43 
WPF CAT HAT  SING N N 44 
WPF CAS HAS  SING N N 45 
WPF CAJ HAJ  SING N N 46 
WPF CAG HAG  SING N N 47 
WPF CAE HAE  SING N N 48 
WPF CAD HAD  SING N N 49 
WPF CAA HAA1 SING N N 50 
WPF CAA HAA2 SING N N 51 
WPF CAA HAA3 SING N N 52 
WPF CAB HAB  SING N N 53 
# 
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 
WPF SMILES           ACDLabs              10.04 "Clc2ccc1N=C(N(C(c1c2)c3ccc(cc3)C)CCCN(C)C)C"                                                                                             
WPF SMILES_CANONICAL CACTVS               3.352 "CN(C)CCCN1[C@@H](c2ccc(C)cc2)c3cc(Cl)ccc3N=C1C"                                                                                          
WPF SMILES           CACTVS               3.352 "CN(C)CCCN1[CH](c2ccc(C)cc2)c3cc(Cl)ccc3N=C1C"                                                                                            
WPF SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "Cc1ccc(cc1)[C@H]2c3cc(ccc3N=C(N2CCCN(C)C)C)Cl"                                                                                           
WPF SMILES           "OpenEye OEToolkits" 1.6.1 "Cc1ccc(cc1)C2c3cc(ccc3N=C(N2CCCN(C)C)C)Cl"                                                                                               
WPF InChI            InChI                1.03  "InChI=1S/C21H26ClN3/c1-15-6-8-17(9-7-15)21-19-14-18(22)10-11-20(19)23-16(2)25(21)13-5-12-24(3)4/h6-11,14,21H,5,12-13H2,1-4H3/t21-/m0/s1" 
WPF InChIKey         InChI                1.03  RZVYHDCYMAMDJY-NRFANRHFSA-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 
WPF "SYSTEMATIC NAME" ACDLabs              10.04 "3-[(4S)-6-chloro-2-methyl-4-(4-methylphenyl)quinazolin-3(4H)-yl]-N,N-dimethylpropan-1-amine"  
WPF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "3-[(4S)-6-chloro-2-methyl-4-(4-methylphenyl)-4H-quinazolin-3-yl]-N,N-dimethyl-propan-1-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WPF "Create component"     2009-08-06 EBI  
WPF "Modify aromatic_flag" 2011-06-04 RCSB 
WPF "Modify descriptor"    2011-06-04 RCSB 
# 
