data_AQZ
# 
_chem_comp.id                                    AQZ 
_chem_comp.name                                  N-(3-{[7-METHOXY-6-(2-PYRROLIDIN-1-YLETHOXY)QUINAZOLIN-4-YL]AMINO}-4-METHYLPHENYL)-2-MORPHOLIN-4-YLISONICOTINAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H37 N7 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-10-19 
_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                        583.681 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AQZ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2BAK 
_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 
AQZ C1   C1   C 0 1 N N N -3.991 -1.788 26.967 -4.061 -0.760 1.063  C1   AQZ 1  
AQZ O2   O2   O 0 1 N N N -3.876 -0.517 26.330 -3.180 -1.094 2.134  O2   AQZ 2  
AQZ C3   C3   C 0 1 Y N N -3.924 -0.424 24.935 -2.172 -0.218 2.403  C3   AQZ 3  
AQZ C4   C4   C 0 1 Y N N -3.895 -1.488 24.017 -0.941 -0.371 1.758  C4   AQZ 4  
AQZ C5   C5   C 0 1 Y N N -3.949 -1.282 22.648 0.121  0.497  1.998  C5   AQZ 5  
AQZ N6   N6   N 0 1 Y N N -3.918 -2.363 21.879 1.298  0.334  1.369  N6   AQZ 6  
AQZ C7   C7   C 0 1 Y N N -3.976 -2.170 20.570 2.270  1.221  1.662  C7   AQZ 7  
AQZ N8   N8   N 0 1 Y N N -4.066 -0.981 19.965 2.194  2.253  2.517  N8   AQZ 8  
AQZ C9   C9   C 0 1 Y N N -4.076 0.102  20.750 1.003  2.388  3.130  C9   AQZ 9  
AQZ N10  N10  N 0 1 N N N -4.135 1.372  20.141 0.875  3.465  4.041  N10  AQZ 10 
AQZ C11  C11  C 0 1 Y N N -4.403 1.623  18.789 1.800  4.122  4.868  C11  AQZ 11 
AQZ C12  C12  C 0 1 Y N N -3.423 2.217  17.979 2.898  3.416  5.372  C12  AQZ 12 
AQZ C13  C13  C 0 1 Y N N -3.716 2.519  16.640 3.827  4.054  6.194  C13  AQZ 13 
AQZ N14  N14  N 0 1 N N N -2.721 3.114  15.837 4.920  3.344  6.694  N14  AQZ 14 
AQZ C15  C15  C 0 1 N N S -1.361 2.865  15.910 5.257  1.992  6.485  C15  AQZ 15 
AQZ O16  O16  O 0 1 N N N -0.825 2.072  16.710 4.594  1.219  5.796  O16  AQZ 16 
AQZ C17  C17  C 0 1 Y N N -0.498 3.580  14.897 6.464  1.532  7.193  C17  AQZ 17 
AQZ C18  C18  C 0 1 Y N N -0.771 4.825  14.288 7.197  0.483  6.673  C18  AQZ 18 
AQZ C19  C19  C 0 1 Y N N 0.148  5.299  13.345 8.324  0.088  7.376  C19  AQZ 19 
AQZ N20  N20  N 0 1 Y N N 1.283  4.604  12.977 8.738  0.663  8.527  N20  AQZ 20 
AQZ C21  C21  C 0 1 Y N N 1.526  3.401  13.531 7.985  1.684  8.993  C21  AQZ 21 
AQZ C22  C22  C 0 1 Y N N 0.635  2.870  14.487 6.843  2.155  8.365  C22  AQZ 22 
AQZ N23  N23  N 0 1 N N N 2.675  2.673  13.137 8.369  2.315  10.180 N23  AQZ 23 
AQZ C24  C24  C 0 1 N N N 3.881  3.391  12.636 9.083  1.520  11.189 C24  AQZ 24 
AQZ C25  C25  C 0 1 N N N 4.934  2.408  12.026 8.959  2.188  12.554 C25  AQZ 25 
AQZ O26  O26  O 0 1 N N N 5.031  1.217  12.809 9.404  3.543  12.487 O26  AQZ 26 
AQZ C27  C27  C 0 1 N N N 3.718  0.631  12.845 8.582  4.299  11.598 C27  AQZ 27 
AQZ C28  C28  C 0 1 N N N 2.932  1.426  13.858 8.683  3.748  10.179 C28  AQZ 28 
AQZ C29  C29  C 0 1 Y N N -4.969 2.193  16.130 3.664  5.401  6.517  C29  AQZ 29 
AQZ C30  C30  C 0 1 Y N N -5.936 1.621  16.927 2.572  6.110  6.019  C30  AQZ 30 
AQZ C31  C31  C 0 1 Y N N -5.692 1.311  18.253 1.642  5.473  5.196  C31  AQZ 31 
AQZ C32  C32  C 0 1 N N N -6.844 0.687  19.023 0.482  6.257  4.676  C32  AQZ 32 
AQZ C33  C33  C 0 1 Y N N -4.035 0.025  22.137 -0.081 1.541  2.916  C33  AQZ 33 
AQZ C34  C34  C 0 1 Y N N -4.046 1.132  23.020 -1.315 1.702  3.568  C34  AQZ 34 
AQZ C35  C35  C 0 1 Y N R -3.996 0.884  24.426 -2.352 0.819  3.305  C35  AQZ 35 
AQZ O36  O36  O 0 1 N N N -4.013 1.841  25.399 -3.553 0.981  3.944  O36  AQZ 36 
AQZ C37  C37  C 0 1 N N N -3.852 3.185  24.929 -4.230 2.213  3.732  C37  AQZ 37 
AQZ C38  C38  C 0 1 N N N -3.809 4.181  26.122 -5.727 1.990  3.841  C38  AQZ 38 
AQZ N39  N39  N 0 1 N N N -2.975 3.718  27.246 -6.429 3.266  3.660  N39  AQZ 39 
AQZ C40  C40  C 0 1 N N N -3.189 4.309  28.576 -7.876 3.088  3.795  C40  AQZ 40 
AQZ C41  C41  C 0 1 N N N -2.241 3.433  29.381 -8.435 4.343  3.143  C41  AQZ 41 
AQZ C42  C42  C 0 1 N N N -1.001 3.488  28.493 -7.360 4.794  2.158  C42  AQZ 42 
AQZ C43  C43  C 0 1 N N N -1.513 3.732  27.063 -6.238 3.776  2.301  C43  AQZ 43 
AQZ H11  1H1  H 0 1 N N N -3.214 -2.466 26.542 -3.952 0.300  0.818  H11  AQZ 44 
AQZ H12A 2H1  H 0 0 N N N -3.953 -1.862 28.079 -5.091 -0.973 1.357  H12A AQZ 45 
AQZ H13  3H1  H 0 1 N N N -4.930 -2.275 26.614 -3.802 -1.362 0.189  H13  AQZ 46 
AQZ H4   H4   H 0 1 N N N -3.827 -2.525 24.385 -0.812 -1.191 1.052  H4   AQZ 47 
AQZ H7   H7   H 0 1 N N N -3.947 -3.070 19.934 3.216  1.083  1.151  H7   AQZ 48 
AQZ H10  H10  H 0 1 N N N -3.250 1.834  20.350 -0.070 3.827  4.103  H10  AQZ 49 
AQZ H12  H12  H 0 1 N N N -2.427 2.446  18.393 3.025  2.366  5.120  H12  AQZ 50 
AQZ H14  H14  H 0 1 N N N -2.835 4.123  15.937 5.562  3.877  7.292  H14  AQZ 51 
AQZ H18  H18  H 0 1 N N N -1.672 5.408  14.541 6.917  -0.020 5.753  H18  AQZ 52 
AQZ H19  H19  H 0 1 N N N -0.032 6.275  12.865 8.943  -0.729 7.019  H19  AQZ 53 
AQZ H22  H22  H 0 1 N N N 0.829  1.876  14.924 6.271  2.980  8.780  H22  AQZ 54 
AQZ H241 1H24 H 0 0 N N N 4.334  4.027  13.432 10.138 1.449  10.900 H241 AQZ 55 
AQZ H242 2H24 H 0 0 N N N 3.604  4.190  11.910 8.674  0.504  11.245 H242 AQZ 56 
AQZ H251 1H25 H 0 0 N N N 5.927  2.897  11.895 7.925  2.162  12.919 H251 AQZ 57 
AQZ H252 2H25 H 0 0 N N N 4.715  2.182  10.956 9.582  1.664  13.285 H252 AQZ 58 
AQZ H271 1H27 H 0 0 N N N 3.726  -0.465 13.050 8.928  5.337  11.620 H271 AQZ 59 
AQZ H272 2H27 H 0 0 N N N 3.228  0.578  11.845 7.546  4.285  11.958 H272 AQZ 60 
AQZ H281 1H28 H 0 0 N N N 2.024  0.916  14.256 7.993  4.296  9.527  H281 AQZ 61 
AQZ H282 2H28 H 0 0 N N N 3.428  1.548  14.849 9.700  3.887  9.794  H282 AQZ 62 
AQZ H29  H29  H 0 1 N N N -5.201 2.393  15.070 4.382  5.907  7.157  H29  AQZ 63 
AQZ H30  H30  H 0 1 N N N -6.927 1.407  16.494 2.453  7.160  6.276  H30  AQZ 64 
AQZ H321 1H32 H 0 0 N N N -7.019 1.336  19.912 -0.457 5.851  5.068  H321 AQZ 65 
AQZ H322 2H32 H 0 0 N N N -7.849 0.444  18.605 0.555  7.312  4.966  H322 AQZ 66 
AQZ H323 3H32 H 0 0 N N N -6.451 -0.255 19.473 0.445  6.229  3.580  H323 AQZ 67 
AQZ H341 1H34 H 0 0 N N N -4.936 1.765  22.796 -1.480 2.508  4.280  H341 AQZ 68 
AQZ H371 1H37 H 0 0 N N N -4.638 3.461  24.188 -3.899 2.917  4.502  H371 AQZ 69 
AQZ H372 2H37 H 0 0 N N N -2.958 3.289  24.271 -3.952 2.603  2.748  H372 AQZ 70 
AQZ H381 1H38 H 0 0 N N N -4.840 4.424  26.470 -6.082 1.292  3.076  H381 AQZ 71 
AQZ H382 2H38 H 0 0 N N N -3.485 5.192  25.781 -5.983 1.598  4.830  H382 AQZ 72 
AQZ H401 1H40 H 0 0 N N N -4.244 4.351  28.933 -8.184 3.003  4.842  H401 AQZ 73 
AQZ H402 2H40 H 0 0 N N N -3.032 5.410  28.658 -8.227 2.200  3.253  H402 AQZ 74 
AQZ H411 1H41 H 0 0 N N N -2.616 2.412  29.627 -8.605 5.127  3.890  H411 AQZ 75 
AQZ H412 2H41 H 0 0 N N N -2.089 3.733  30.444 -9.388 4.145  2.641  H412 AQZ 76 
AQZ H421 1H42 H 0 0 N N N -0.349 2.588  28.584 -7.741 4.831  1.132  H421 AQZ 77 
AQZ H422 2H42 H 0 0 N N N -0.246 4.237  28.829 -7.012 5.799  2.424  H422 AQZ 78 
AQZ H431 1H43 H 0 0 N N N -1.110 4.647  26.569 -6.358 2.984  1.550  H431 AQZ 79 
AQZ H432 2H43 H 0 0 N N N -1.128 3.018  26.298 -5.254 4.237  2.168  H432 AQZ 80 
# 
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 
AQZ C1  O2   SING N N 1  
AQZ C1  H11  SING N N 2  
AQZ C1  H12A SING N N 3  
AQZ C1  H13  SING N N 4  
AQZ O2  C3   SING N N 5  
AQZ C3  C4   DOUB Y N 6  
AQZ C3  C35  SING Y N 7  
AQZ C4  C5   SING Y N 8  
AQZ C4  H4   SING N N 9  
AQZ C5  N6   DOUB Y N 10 
AQZ C5  C33  SING Y N 11 
AQZ N6  C7   SING Y N 12 
AQZ C7  N8   DOUB Y N 13 
AQZ C7  H7   SING N N 14 
AQZ N8  C9   SING Y N 15 
AQZ C9  N10  SING N N 16 
AQZ C9  C33  DOUB Y N 17 
AQZ N10 C11  SING N N 18 
AQZ N10 H10  SING N N 19 
AQZ C11 C12  DOUB Y N 20 
AQZ C11 C31  SING Y N 21 
AQZ C12 C13  SING Y N 22 
AQZ C12 H12  SING N N 23 
AQZ C13 N14  SING N N 24 
AQZ C13 C29  DOUB Y N 25 
AQZ N14 C15  SING N N 26 
AQZ N14 H14  SING N N 27 
AQZ C15 O16  DOUB N N 28 
AQZ C15 C17  SING N N 29 
AQZ C17 C18  DOUB Y N 30 
AQZ C17 C22  SING Y N 31 
AQZ C18 C19  SING Y N 32 
AQZ C18 H18  SING N N 33 
AQZ C19 N20  DOUB Y N 34 
AQZ C19 H19  SING N N 35 
AQZ N20 C21  SING Y N 36 
AQZ C21 C22  DOUB Y N 37 
AQZ C21 N23  SING N N 38 
AQZ C22 H22  SING N N 39 
AQZ N23 C24  SING N N 40 
AQZ N23 C28  SING N N 41 
AQZ C24 C25  SING N N 42 
AQZ C24 H241 SING N N 43 
AQZ C24 H242 SING N N 44 
AQZ C25 O26  SING N N 45 
AQZ C25 H251 SING N N 46 
AQZ C25 H252 SING N N 47 
AQZ O26 C27  SING N N 48 
AQZ C27 C28  SING N N 49 
AQZ C27 H271 SING N N 50 
AQZ C27 H272 SING N N 51 
AQZ C28 H281 SING N N 52 
AQZ C28 H282 SING N N 53 
AQZ C29 C30  SING Y N 54 
AQZ C29 H29  SING N N 55 
AQZ C30 C31  DOUB Y N 56 
AQZ C30 H30  SING N N 57 
AQZ C31 C32  SING N N 58 
AQZ C32 H321 SING N N 59 
AQZ C32 H322 SING N N 60 
AQZ C32 H323 SING N N 61 
AQZ C33 C34  SING Y N 62 
AQZ C34 C35  DOUB Y N 63 
AQZ C34 H341 SING N N 64 
AQZ C35 O36  SING N N 65 
AQZ O36 C37  SING N N 66 
AQZ C37 C38  SING N N 67 
AQZ C37 H371 SING N N 68 
AQZ C37 H372 SING N N 69 
AQZ C38 N39  SING N N 70 
AQZ C38 H381 SING N N 71 
AQZ C38 H382 SING N N 72 
AQZ N39 C40  SING N N 73 
AQZ N39 C43  SING N N 74 
AQZ C40 C41  SING N N 75 
AQZ C40 H401 SING N N 76 
AQZ C40 H402 SING N N 77 
AQZ C41 C42  SING N N 78 
AQZ C41 H411 SING N N 79 
AQZ C41 H412 SING N N 80 
AQZ C42 C43  SING N N 81 
AQZ C42 H421 SING N N 82 
AQZ C42 H422 SING N N 83 
AQZ C43 H431 SING N N 84 
AQZ C43 H432 SING N N 85 
# 
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 
AQZ SMILES           ACDLabs              10.04 O=C(Nc4ccc(c(Nc3ncnc2c3cc(OCCN1CCCC1)c(OC)c2)c4)C)c5cc(ncc5)N6CCOCC6 
AQZ InChI            InChI                1.02b 
InChI=1/C32H37N7O4/c1-22-5-6-24(36-32(40)23-7-8-33-30(17-23)39-12-14-42-15-13-39)18-26(22)37-31-25-19-29(43-16-11-38-9-3-4-10-38)28(41-2)20-27(25)34-21-35-31/h5-8,17-21H,3-4,9-16H2,1-2H3,(H,36,40)(H,34,35,37)/f/h36-37H 
AQZ InChIKey         InChI                1.02b LGTPGGBSDIEHKM-HQWBRPTQCW 
AQZ SMILES_CANONICAL CACTVS               3.341 COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)c2cc1OCCN6CCCC6 
AQZ SMILES           CACTVS               3.341 COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)c2cc1OCCN6CCCC6 
AQZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1Nc2c3cc(c(cc3ncn2)OC)OCCN4CCCC4)NC(=O)c5ccnc(c5)N6CCOCC6 
AQZ SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1Nc2c3cc(c(cc3ncn2)OC)OCCN4CCCC4)NC(=O)c5ccnc(c5)N6CCOCC6 
# 
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 
AQZ "SYSTEMATIC NAME" ACDLabs              10.04 N-(3-{[7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino}-4-methylphenyl)-2-morpholin-4-ylpyridine-4-carboxamide   
AQZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[3-[[7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino]-4-methyl-phenyl]-2-morpholin-4-yl-pyridine-4-carboxamide 
# 
