data_Q4A
# 
_chem_comp.id                                    Q4A 
_chem_comp.name                                  "N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H38 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-01-06 
_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                        490.640 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q4A 
_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        3FPD 
_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 
Q4A C2   C2   C 0 1 Y N N 21.890 -34.271 4.394  -1.974 -1.322 -0.013 C2   Q4A 1  
Q4A C5   C5   C 0 1 Y N N 20.762 -34.729 1.969  -2.337 1.346  -0.110 C5   Q4A 2  
Q4A C4   C4   C 0 1 Y N N 20.564 -33.521 2.626  -3.397 0.478  0.251  C4   Q4A 3  
Q4A CAO  CAO  C 0 1 N N N 23.299 -35.031 6.218  -2.986 -3.373 0.428  CAO  Q4A 4  
Q4A CAP  CAP  C 0 1 N N N 24.776 -34.880 5.845  -2.612 -4.525 1.385  CAP  Q4A 5  
Q4A CAQ  CAQ  C 0 1 N N N 25.181 -33.432 5.558  -2.096 -5.686 0.663  CAQ  Q4A 6  
Q4A NAR  NAR  N 0 1 N N N 24.638 -32.518 6.573  -0.867 -5.371 -0.100 NAR  Q4A 7  
Q4A CAU  CAU  C 0 1 N N N 25.660 -31.531 6.951  -0.072 -6.582 -0.343 CAU  Q4A 8  
Q4A CAS  CAS  C 0 1 N N N 23.465 -31.819 6.026  -1.211 -4.721 -1.342 CAS  Q4A 9  
Q4A CAT  CAT  C 0 1 N N N 22.219 -32.694 6.168  -1.184 -3.186 -1.231 CAT  Q4A 10 
Q4A NAN  NAN  N 0 1 N N N 22.469 -34.009 5.563  -1.778 -2.691 0.033  NAN  Q4A 11 
Q4A N1   N1   N 0 1 Y N N 22.086 -35.452 3.786  -0.954 -0.543 -0.362 N1   Q4A 12 
Q4A N3   N3   N 0 1 Y N N 21.133 -33.320 3.823  -3.167 -0.844 0.285  N3   Q4A 13 
Q4A CAC  CAC  C 0 1 Y N N 19.842 -32.503 2.011  -4.651 1.017  0.563  CAC  Q4A 14 
Q4A CAD  CAD  C 0 1 Y N N 19.333 -32.677 0.727  -4.836 2.381  0.514  CAD  Q4A 15 
Q4A OAL  OAL  O 0 1 N N N 18.590 -31.709 0.120  -6.052 2.906  0.816  OAL  Q4A 16 
Q4A CBI  CBI  C 0 1 N N N 18.853 -30.398 0.629  -7.085 1.986  1.174  CBI  Q4A 17 
Q4A CAE  CAE  C 0 1 Y N N 19.548 -33.880 0.060  -3.782 3.233  0.156  CAE  Q4A 18 
Q4A OAK  OAK  O 0 1 N N N 19.152 -33.988 -1.239 -3.989 4.577  0.114  OAK  Q4A 19 
Q4A CBJ  CBJ  C 0 1 N N N 18.874 -35.336 -1.627 -2.876 5.393  -0.258 CBJ  Q4A 20 
Q4A CAF  CAF  C 0 1 Y N N 20.250 -34.906 0.687  -2.551 2.730  -0.152 CAF  Q4A 21 
Q4A C6   C6   C 0 1 Y N N 21.538 -35.705 2.588  -1.080 0.775  -0.425 C6   Q4A 22 
Q4A NAM  NAM  N 0 1 N N N 21.744 -36.867 1.971  -0.012 1.571  -0.783 NAM  Q4A 23 
Q4A CAV  CAV  C 0 1 N N N 22.580 -37.935 2.540  1.281  0.960  -1.105 CAV  Q4A 24 
Q4A CBA  CBA  C 0 1 N N N 21.707 -39.060 3.102  2.070  1.892  -2.030 CBA  Q4A 25 
Q4A CAZ  CAZ  C 0 1 N N N 22.574 -40.232 3.570  3.442  1.277  -2.314 CAZ  Q4A 26 
Q4A CAW  CAW  C 0 1 N N N 23.465 -38.511 1.432  2.077  0.738  0.183  CAW  Q4A 27 
Q4A CAX  CAX  C 0 1 N N N 24.268 -39.711 1.939  3.449  0.157  -0.165 CAX  Q4A 28 
Q4A NAY  NAY  N 0 1 N N N 23.359 -40.754 2.441  4.165  1.085  -1.050 NAY  Q4A 29 
Q4A CBB  CBB  C 0 1 N N N 24.169 -41.904 2.873  5.539  0.626  -1.294 CBB  Q4A 30 
Q4A CBC  CBC  C 0 1 Y N N 23.365 -43.208 2.864  6.321  0.675  -0.006 CBC  Q4A 31 
Q4A CBD  CBD  C 0 1 Y N N 22.796 -43.688 4.040  6.347  -0.426 0.829  CBD  Q4A 32 
Q4A CBE  CBE  C 0 1 Y N N 22.103 -44.894 4.037  7.064  -0.382 2.010  CBE  Q4A 33 
Q4A CBF  CBF  C 0 1 Y N N 21.976 -45.623 2.858  7.755  0.765  2.355  CBF  Q4A 34 
Q4A CBG  CBG  C 0 1 Y N N 22.543 -45.145 1.682  7.729  1.866  1.520  CBG  Q4A 35 
Q4A CBH  CBH  C 0 1 Y N N 23.237 -43.939 1.687  7.016  1.819  0.337  CBH  Q4A 36 
Q4A HAO  HAO  H 0 1 N N N 22.953 -36.025 5.900  -3.483 -3.777 -0.454 HAO  Q4A 37 
Q4A HAOA HAOA H 0 0 N N N 23.203 -34.908 7.307  -3.650 -2.675 0.938  HAOA Q4A 38 
Q4A HAP  HAP  H 0 1 N N N 25.383 -35.247 6.686  -1.851 -4.174 2.082  HAP  Q4A 39 
Q4A HAPA HAPA H 0 0 N N N 24.943 -35.457 4.923  -3.497 -4.821 1.947  HAPA Q4A 40 
Q4A HAQ  HAQ  H 0 1 N N N 26.279 -33.361 5.565  -1.874 -6.478 1.379  HAQ  Q4A 41 
Q4A HAQA HAQA H 0 0 N N N 24.777 -33.144 4.576  -2.861 -6.041 -0.028 HAQA Q4A 42 
Q4A HAU  HAU  H 0 1 N N N 26.275 -31.284 6.073  -0.665 -7.297 -0.914 HAU  Q4A 43 
Q4A HAUA HAUA H 0 0 N N N 25.169 -30.619 7.322  0.824  -6.322 -0.906 HAUA Q4A 44 
Q4A HAUB HAUB H 0 0 N N N 26.300 -31.951 7.741  0.213  -7.027 0.610  HAUB Q4A 45 
Q4A HAS  HAS  H 0 1 N N N 23.313 -30.879 6.577  -0.503 -5.031 -2.110 HAS  Q4A 46 
Q4A HASA HASA H 0 0 N N N 23.637 -31.606 4.961  -2.212 -5.035 -1.639 HASA Q4A 47 
Q4A HAT  HAT  H 0 1 N N N 21.981 -32.821 7.234  -0.150 -2.847 -1.290 HAT  Q4A 48 
Q4A HATA HATA H 0 0 N N N 21.373 -32.211 5.657  -1.739 -2.763 -2.069 HATA Q4A 49 
Q4A HAC  HAC  H 0 1 N N N 19.675 -31.572 2.533  -5.468 0.367  0.839  HAC  Q4A 50 
Q4A HBI  HBI  H 0 1 N N N 18.920 -30.437 1.726  -6.781 1.423  2.057  HBI  Q4A 51 
Q4A HBIA HBIA H 0 0 N N N 19.803 -30.028 0.216  -8.001 2.534  1.390  HBIA Q4A 52 
Q4A HBIB HBIB H 0 0 N N N 18.037 -29.721 0.336  -7.260 1.297  0.347  HBIB Q4A 53 
Q4A HBJ  HBJ  H 0 1 N N N 18.803 -35.395 -2.723 -3.176 6.441  -0.251 HBJ  Q4A 54 
Q4A HBJA HBJA H 0 0 N N N 19.684 -35.993 -1.276 -2.062 5.244  0.452  HBJA Q4A 55 
Q4A HBJB HBJB H 0 0 N N N 17.922 -35.657 -1.180 -2.541 5.117  -1.258 HBJB Q4A 56 
Q4A HAF  HAF  H 0 1 N N N 20.398 -35.845 0.175  -1.745 3.395  -0.426 HAF  Q4A 57 
Q4A HNAM HNAM H 0 0 N N N 20.836 -37.273 1.864  -0.116 2.534  -0.822 HNAM Q4A 58 
Q4A HAV  HAV  H 0 1 N N N 23.192 -37.515 3.352  1.118  0.005  -1.604 HAV  Q4A 59 
Q4A HBA  HBA  H 0 1 N N N 21.130 -38.675 3.956  1.528  2.020  -2.966 HBA  Q4A 60 
Q4A HBAA HBAA H 0 0 N N N 21.029 -39.413 2.311  2.197  2.861  -1.547 HBAA Q4A 61 
Q4A HAZ  HAZ  H 0 1 N N N 23.257 -39.887 4.360  3.314  0.315  -2.809 HAZ  Q4A 62 
Q4A HAZA HAZA H 0 0 N N N 21.926 -41.030 3.961  4.012  1.945  -2.960 HAZA Q4A 63 
Q4A HAW  HAW  H 0 1 N N N 22.827 -38.835 0.597  2.205  1.689  0.701  HAW  Q4A 64 
Q4A HAWA HAWA H 0 0 N N N 24.168 -37.732 1.104  1.540  0.042  0.827  HAWA Q4A 65 
Q4A HAX  HAX  H 0 1 N N N 24.869 -40.120 1.113  4.024  0.011  0.749  HAX  Q4A 66 
Q4A HAXA HAXA H 0 0 N N N 24.926 -39.384 2.757  3.321  -0.800 -0.670 HAXA Q4A 67 
Q4A HBB  HBB  H 0 1 N N N 25.021 -42.012 2.186  5.519  -0.397 -1.668 HBB  Q4A 68 
Q4A HBBA HBBA H 0 0 N N N 24.504 -41.717 3.904  6.013  1.274  -2.031 HBBA Q4A 69 
Q4A HBD  HBD  H 0 1 N N N 22.893 -43.124 4.956  5.807  -1.322 0.558  HBD  Q4A 70 
Q4A HBE  HBE  H 0 1 N N N 21.663 -45.265 4.951  7.084  -1.242 2.662  HBE  Q4A 71 
Q4A HBF  HBF  H 0 1 N N N 21.437 -46.559 2.857  8.315  0.800  3.279  HBF  Q4A 72 
Q4A HBG  HBG  H 0 1 N N N 22.445 -45.709 0.766  8.269  2.761  1.791  HBG  Q4A 73 
Q4A HBH  HBH  H 0 1 N N N 23.678 -43.569 0.773  6.999  2.678  -0.317 HBH  Q4A 74 
# 
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 
Q4A C2  NAN  SING N N 1  
Q4A C2  N1   DOUB Y N 2  
Q4A C2  N3   SING Y N 3  
Q4A C5  C4   SING Y N 4  
Q4A C5  CAF  SING Y N 5  
Q4A C5  C6   DOUB Y N 6  
Q4A C4  N3   DOUB Y N 7  
Q4A C4  CAC  SING Y N 8  
Q4A CAO CAP  SING N N 9  
Q4A CAO NAN  SING N N 10 
Q4A CAP CAQ  SING N N 11 
Q4A CAQ NAR  SING N N 12 
Q4A NAR CAU  SING N N 13 
Q4A NAR CAS  SING N N 14 
Q4A CAS CAT  SING N N 15 
Q4A CAT NAN  SING N N 16 
Q4A N1  C6   SING Y N 17 
Q4A CAC CAD  DOUB Y N 18 
Q4A CAD OAL  SING N N 19 
Q4A CAD CAE  SING Y N 20 
Q4A OAL CBI  SING N N 21 
Q4A CAE OAK  SING N N 22 
Q4A CAE CAF  DOUB Y N 23 
Q4A OAK CBJ  SING N N 24 
Q4A C6  NAM  SING N N 25 
Q4A NAM CAV  SING N N 26 
Q4A CAV CBA  SING N N 27 
Q4A CAV CAW  SING N N 28 
Q4A CBA CAZ  SING N N 29 
Q4A CAZ NAY  SING N N 30 
Q4A CAW CAX  SING N N 31 
Q4A CAX NAY  SING N N 32 
Q4A NAY CBB  SING N N 33 
Q4A CBB CBC  SING N N 34 
Q4A CBC CBD  DOUB Y N 35 
Q4A CBC CBH  SING Y N 36 
Q4A CBD CBE  SING Y N 37 
Q4A CBE CBF  DOUB Y N 38 
Q4A CBF CBG  SING Y N 39 
Q4A CBG CBH  DOUB Y N 40 
Q4A CAO HAO  SING N N 41 
Q4A CAO HAOA SING N N 42 
Q4A CAP HAP  SING N N 43 
Q4A CAP HAPA SING N N 44 
Q4A CAQ HAQ  SING N N 45 
Q4A CAQ HAQA SING N N 46 
Q4A CAU HAU  SING N N 47 
Q4A CAU HAUA SING N N 48 
Q4A CAU HAUB SING N N 49 
Q4A CAS HAS  SING N N 50 
Q4A CAS HASA SING N N 51 
Q4A CAT HAT  SING N N 52 
Q4A CAT HATA SING N N 53 
Q4A CAC HAC  SING N N 54 
Q4A CBI HBI  SING N N 55 
Q4A CBI HBIA SING N N 56 
Q4A CBI HBIB SING N N 57 
Q4A CBJ HBJ  SING N N 58 
Q4A CBJ HBJA SING N N 59 
Q4A CBJ HBJB SING N N 60 
Q4A CAF HAF  SING N N 61 
Q4A NAM HNAM SING N N 62 
Q4A CAV HAV  SING N N 63 
Q4A CBA HBA  SING N N 64 
Q4A CBA HBAA SING N N 65 
Q4A CAZ HAZ  SING N N 66 
Q4A CAZ HAZA SING N N 67 
Q4A CAW HAW  SING N N 68 
Q4A CAW HAWA SING N N 69 
Q4A CAX HAX  SING N N 70 
Q4A CAX HAXA SING N N 71 
Q4A CBB HBB  SING N N 72 
Q4A CBB HBBA SING N N 73 
Q4A CBD HBD  SING N N 74 
Q4A CBE HBE  SING N N 75 
Q4A CBF HBF  SING N N 76 
Q4A CBG HBG  SING N N 77 
Q4A CBH HBH  SING N N 78 
# 
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 
Q4A SMILES           ACDLabs              10.04 "O(c5cc1c(nc(nc1NC3CCN(Cc2ccccc2)CC3)N4CCCN(C)CC4)cc5OC)C"                                                                                                                                  
Q4A SMILES_CANONICAL CACTVS               3.341 "COc1cc2nc(nc(NC3CCN(CC3)Cc4ccccc4)c2cc1OC)N5CCCN(C)CC5"                                                                                                                                    
Q4A SMILES           CACTVS               3.341 "COc1cc2nc(nc(NC3CCN(CC3)Cc4ccccc4)c2cc1OC)N5CCCN(C)CC5"                                                                                                                                    
Q4A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[N@@]1CCCN(CC1)c2nc3cc(c(cc3c(n2)NC4CCN(CC4)Cc5ccccc5)OC)OC"                                                                                                                              
Q4A SMILES           "OpenEye OEToolkits" 1.5.0 "CN1CCCN(CC1)c2nc3cc(c(cc3c(n2)NC4CCN(CC4)Cc5ccccc5)OC)OC"                                                                                                                                  
Q4A InChI            InChI                1.03  "InChI=1S/C28H38N6O2/c1-32-12-7-13-34(17-16-32)28-30-24-19-26(36-3)25(35-2)18-23(24)27(31-28)29-22-10-14-33(15-11-22)20-21-8-5-4-6-9-21/h4-6,8-9,18-19,22H,7,10-17,20H2,1-3H3,(H,29,30,31)" 
Q4A InChIKey         InChI                1.03  OSXFATOLZGZLSK-UHFFFAOYSA-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 
Q4A "SYSTEMATIC NAME" ACDLabs              10.04 "N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine"              
Q4A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6,7-dimethoxy-2-[(4R)-4-methyl-1,4-diazepan-1-yl]-N-[1-(phenylmethyl)piperidin-4-yl]quinazolin-4-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 
Q4A "Create component"     2009-01-06 RCSB 
Q4A "Modify aromatic_flag" 2011-06-04 RCSB 
Q4A "Modify descriptor"    2011-06-04 RCSB 
# 
