data_447
# 
_chem_comp.id                                    447 
_chem_comp.name                                  N-(4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino}phenyl)benzamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C29 H31 N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-04-16 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        513.588 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     447 
_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        2VRX 
_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 
447 CAT  CAT  C 0 1 N N N 16.948 -4.825 2.436 16.948 -4.825 2.436 CAT  447 1  
447 CAQ  CAQ  C 0 1 N N N 17.382 -6.253 2.043 17.382 -6.253 2.043 CAQ  447 2  
447 OBA  OBA  O 0 1 N N N 16.596 -7.247 2.791 16.596 -7.247 2.791 OBA  447 3  
447 CAR  CAR  C 0 1 N N N 15.147 -7.123 2.583 15.147 -7.123 2.583 CAR  447 4  
447 CAU  CAU  C 0 1 N N N 14.697 -5.662 2.790 14.697 -5.662 2.790 CAU  447 5  
447 NBL  NBL  N 0 1 N N N 15.808 -4.883 3.380 15.808 -4.883 3.380 NBL  447 6  
447 CAS  CAS  C 0 1 N N N 15.382 -3.572 3.927 15.382 -3.572 3.927 CAS  447 7  
447 CAO  CAO  C 0 1 N N N 15.079 -2.442 2.932 15.079 -2.442 2.932 CAO  447 8  
447 CAP  CAP  C 0 1 N N N 14.445 -1.265 3.696 14.445 -1.265 3.696 CAP  447 9  
447 OBB  OBB  O 0 1 N N N 13.006 -1.345 3.583 13.006 -1.345 3.583 OBB  447 10 
447 CBH  CBH  C 0 1 Y N N 12.238 -0.283 3.994 12.238 -0.283 3.994 CBH  447 11 
447 CAM  CAM  C 0 1 Y N N 12.731 0.792  4.743 12.731 0.792  4.743 CAM  447 12 
447 CBG  CBG  C 0 1 Y N N 10.878 -0.302 3.626 10.878 -0.302 3.626 CBG  447 13 
447 OAZ  OAZ  O 0 1 N N N 10.389 -1.370 2.909 10.389 -1.370 2.909 OAZ  447 14 
447 CAA  CAA  C 0 1 N N N 10.984 -1.614 1.632 10.984 -1.614 1.632 CAA  447 15 
447 CAN  CAN  C 0 1 Y N N 10.024 0.731  4.011 10.024 0.731  4.011 CAN  447 16 
447 C5   C5   C 0 1 Y N N 10.513 1.809  4.756 10.513 1.809  4.756 C5   447 17 
447 C4   C4   C 0 1 Y N N 11.871 1.832  5.118 11.871 1.832  5.118 C4   447 18 
447 N3   N3   N 0 1 Y N N 12.359 2.857  5.835 12.359 2.857  5.835 N3   447 19 
447 C2   C2   C 0 1 Y N N 11.526 3.911  6.229 11.526 3.911  6.229 C2   447 20 
447 N1   N1   N 0 1 Y N N 10.170 3.894  5.863 10.170 3.894  5.863 N1   447 21 
447 C6   C6   C 0 1 Y N N 9.676  2.868  5.147 9.676  2.868  5.147 C6   447 22 
447 NAY  NAY  N 0 1 N N N 8.369  2.799  4.781 8.369  2.799  4.781 NAY  447 23 
447 CBE  CBE  C 0 1 Y N N 7.469  3.715  5.232 7.469  3.715  5.232 CBE  447 24 
447 CAK  CAK  C 0 1 Y N N 6.535  4.252  4.344 6.535  4.252  4.344 CAK  447 25 
447 CAI  CAI  C 0 1 Y N N 5.591  5.188  4.776 5.591  5.188  4.776 CAI  447 26 
447 CAJ  CAJ  C 0 1 Y N N 7.425  4.124  6.569 7.425  4.124  6.569 CAJ  447 27 
447 CAH  CAH  C 0 1 Y N N 6.483  5.057  7.006 6.483  5.057  7.006 CAH  447 28 
447 CBD  CBD  C 0 1 Y N N 5.549  5.590  6.119 5.549  5.590  6.119 CBD  447 29 
447 NAX  NAX  N 0 1 N N N 4.672  6.513  6.584 4.672  6.513  6.584 NAX  447 30 
447 CBC  CBC  C 0 1 N N N 3.499  6.767  5.955 3.499  6.767  5.955 CBC  447 31 
447 OAB  OAB  O 0 1 N N N 3.105  6.195  4.934 3.105  6.195  4.934 OAB  447 32 
447 CBF  CBF  C 0 1 Y N N 2.722  7.763  6.553 2.722  7.763  6.553 CBF  447 33 
447 CAF  CAF  C 0 1 Y N N 1.428  8.011  6.090 1.428  8.011  6.090 CAF  447 34 
447 CAD  CAD  C 0 1 Y N N 0.654  9.008  6.678 0.654  9.008  6.678 CAD  447 35 
447 CAC  CAC  C 0 1 Y N N 1.169  9.765  7.729 1.169  9.765  7.729 CAC  447 36 
447 CAE  CAE  C 0 1 Y N N 2.456  9.516  8.197 2.456  9.516  8.197 CAE  447 37 
447 CAG  CAG  C 0 1 Y N N 3.233  8.524  7.604 3.233  8.524  7.604 CAG  447 38 
447 HAT1 1HAT H 0 0 N N N 17.792 -4.308 2.917 17.792 -4.308 2.917 HAT1 447 39 
447 HAT2 2HAT H 0 0 N N N 16.641 -4.279 1.532 16.641 -4.279 1.532 HAT2 447 40 
447 HAQ1 1HAQ H 0 0 N N N 17.218 -6.398 0.965 17.218 -6.398 0.965 HAQ1 447 41 
447 HAQ2 2HAQ H 0 0 N N N 18.448 -6.383 2.283 18.448 -6.383 2.283 HAQ2 447 42 
447 HAR1 1HAR H 0 0 N N N 14.902 -7.434 1.557 14.902 -7.435 1.557 HAR1 447 43 
447 HAR2 2HAR H 0 0 N N N 14.626 -7.764 3.309 14.626 -7.764 3.309 HAR2 447 44 
447 HAU1 1HAU H 0 0 N N N 14.416 -5.224 1.821 14.416 -5.224 1.821 HAU1 447 45 
447 HAU2 2HAU H 0 0 N N N 13.831 -5.637 3.468 13.831 -5.637 3.468 HAU2 447 46 
447 HAS1 1HAS H 0 0 N N N 14.457 -3.751 4.495 14.457 -3.751 4.495 HAS1 447 47 
447 HAS2 2HAS H 0 0 N N N 16.247 -3.214 4.504 16.247 -3.214 4.504 HAS2 447 48 
447 HAO1 1HAO H 0 0 N N N 16.011 -2.112 2.450 16.011 -2.112 2.450 HAO1 447 49 
447 HAO2 2HAO H 0 0 N N N 14.385 -2.802 2.158 14.385 -2.802 2.158 HAO2 447 50 
447 HAP1 1HAP H 0 0 N N N 14.735 -1.315 4.756 14.735 -1.315 4.756 HAP1 447 51 
447 HAP2 2HAP H 0 0 N N N 14.797 -0.315 3.268 14.797 -0.315 3.268 HAP2 447 52 
447 HAM  HAM  H 0 1 N N N 13.772 0.819  5.031 13.772 0.819  5.031 HAM  447 53 
447 HAN  HAN  H 0 1 N N N 8.981  0.699  3.733 8.981  0.698  3.733 HAN  447 54 
447 HAA1 1HAA H 0 0 N N N 10.197 -1.677 0.866 10.197 -1.677 0.866 HAA1 447 55 
447 HAA2 2HAA H 0 0 N N N 11.671 -0.792 1.385 11.671 -0.791 1.385 HAA2 447 56 
447 HAA3 3HAA H 0 0 N N N 11.542 -2.562 1.663 11.542 -2.562 1.663 HAA3 447 57 
447 H2   H2   H 0 1 N N N 11.923 4.731  6.810 11.923 4.731  6.810 H2   447 58 
447 HAY  HAY  H 0 1 N N N 8.065  2.066  4.173 8.065  2.066  4.173 HAY  447 59 
447 HAK  HAK  H 0 1 N N N 6.542  3.940  3.310 6.542  3.940  3.310 HAK  447 60 
447 HAJ  HAJ  H 0 1 N N N 8.131  3.711  7.274 8.131  3.711  7.274 HAJ  447 61 
447 HAI  HAI  H 0 1 N N N 4.888  5.605  4.070 4.888  5.605  4.070 HAI  447 62 
447 HAH  HAH  H 0 1 N N N 6.478  5.369  8.040 6.478  5.369  8.040 HAH  447 63 
447 HAX  HAX  H 0 1 N N N 4.897  7.021  7.415 4.897  7.021  7.415 HAX  447 64 
447 HAF  HAF  H 0 1 N N N 1.027  7.428  5.274 1.027  7.428  5.274 HAF  447 65 
447 HAG  HAG  H 0 1 N N N 4.237  8.343  7.960 4.236  8.343  7.960 HAG  447 66 
447 HAD  HAD  H 0 1 N N N -0.347 9.195  6.319 -0.347 9.195  6.319 HAD  447 67 
447 HAC  HAC  H 0 1 N N N 0.571  10.543 8.179 0.571  10.543 8.179 HAC  447 68 
447 HAE  HAE  H 0 1 N N N 2.852  10.092 9.020 2.852  10.092 9.020 HAE  447 69 
# 
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 
447 CAT CAQ  SING N N 1  
447 CAT NBL  SING N N 2  
447 CAQ OBA  SING N N 3  
447 OBA CAR  SING N N 4  
447 CAR CAU  SING N N 5  
447 CAU NBL  SING N N 6  
447 NBL CAS  SING N N 7  
447 CAS CAO  SING N N 8  
447 CAO CAP  SING N N 9  
447 CAP OBB  SING N N 10 
447 OBB CBH  SING N N 11 
447 CBH CAM  SING N N 12 
447 CBH CBG  DOUB N N 13 
447 CAM C4   DOUB N N 14 
447 CBG OAZ  SING N N 15 
447 CBG CAN  SING N N 16 
447 OAZ CAA  SING N N 17 
447 CAN C5   DOUB N N 18 
447 C5  C4   SING N N 19 
447 C5  C6   SING N N 20 
447 C4  N3   SING N N 21 
447 N3  C2   DOUB N N 22 
447 C2  N1   SING N N 23 
447 N1  C6   DOUB N N 24 
447 C6  NAY  SING N N 25 
447 NAY CBE  SING Y N 26 
447 CBE CAK  SING Y N 27 
447 CBE CAJ  DOUB Y N 28 
447 CAK CAI  DOUB N N 29 
447 CAI CBD  SING N N 30 
447 CAJ CAH  SING Y N 31 
447 CAH CBD  DOUB N N 32 
447 CBD NAX  SING N N 33 
447 NAX CBC  SING N N 34 
447 CBC OAB  DOUB N N 35 
447 CBC CBF  SING Y N 36 
447 CBF CAF  SING N N 37 
447 CBF CAG  DOUB Y N 38 
447 CAF CAD  DOUB Y N 39 
447 CAD CAC  SING Y N 40 
447 CAC CAE  DOUB Y N 41 
447 CAE CAG  SING Y N 42 
447 CAT HAT1 SING N N 43 
447 CAT HAT2 SING Y N 44 
447 CAQ HAQ1 SING N N 45 
447 CAQ HAQ2 SING N N 46 
447 CAR HAR1 SING N N 47 
447 CAR HAR2 SING Y N 48 
447 CAU HAU1 SING Y N 49 
447 CAU HAU2 SING Y N 50 
447 CAS HAS1 SING N N 51 
447 CAS HAS2 SING Y N 52 
447 CAO HAO1 SING N N 53 
447 CAO HAO2 SING Y N 54 
447 CAP HAP1 SING N N 55 
447 CAP HAP2 SING Y N 56 
447 CAM HAM  SING N N 57 
447 CAN HAN  SING N N 58 
447 CAA HAA1 SING N N 59 
447 CAA HAA2 SING N N 60 
447 CAA HAA3 SING N N 61 
447 C2  H2   SING N N 62 
447 NAY HAY  SING Y N 63 
447 CAK HAK  SING Y N 64 
447 CAJ HAJ  SING Y N 65 
447 CAI HAI  SING N N 66 
447 CAH HAH  SING Y N 67 
447 NAX HAX  SING N N 68 
447 CAF HAF  SING Y N 69 
447 CAG HAG  SING N N 70 
447 CAD HAD  SING Y N 71 
447 CAC HAC  SING N N 72 
447 CAE HAE  SING N N 73 
# 
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 
447 SMILES           ACDLabs              10.04 O=C(c1ccccc1)Nc2ccc(cc2)Nc5ncnc4cc(OCCCN3CCOCC3)c(OC)cc45                                                                                                                                                  
447 InChI            InChI                1.02b InChI=1/C29H31N5O4/c1-36-26-18-24-25(19-27(26)38-15-5-12-34-13-16-37-17-14-34)30-20-31-28(24)32-22-8-10-23(11-9-22)33-29(35)21-6-3-2-4-7-21/h2-4,6-11,18-20H,5,12-17H2,1H3,(H,33,35)(H,30,31,32)/f/h32-33H 
447 InChIKey         InChI                1.02b OGNYUTNQZVRGMN-MJHPXVFFCP                                                                                                                                                                                  
447 SMILES_CANONICAL CACTVS               3.341 COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN5CCOCC5                                                                                                                                                    
447 SMILES           CACTVS               3.341 COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN5CCOCC5                                                                                                                                                    
447 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1cc2c(cc1OCCCN3CCOCC3)ncnc2Nc4ccc(cc4)NC(=O)c5ccccc5                                                                                                                                                    
447 SMILES           "OpenEye OEToolkits" 1.5.0 COc1cc2c(cc1OCCCN3CCOCC3)ncnc2Nc4ccc(cc4)NC(=O)c5ccccc5                                                                                                                                                    
# 
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 
447 "SYSTEMATIC NAME" ACDLabs              10.04 N-(4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino}phenyl)benzamide 
447 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide 
# 
