data_1N9
# 
_chem_comp.id                                    1N9 
_chem_comp.name                                  "2,6-DIMETHYLPHENYL 2-(3,5-DIMETHOXY-4-(3-(4-METHYLPIPERAZIN-1-YL)PROPOXY)PHENYLAMINO)PYRIMIDIN- 4-YL(2,4-DIMETHOXYPHENYL)CARBAMATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C37 H46 N6 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-01-10 
_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                        686.797 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1N9 
_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        ? 
_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 
1N9 C13  C13  C 0 1 Y N N 25.716 35.840 82.748 -1.729 -3.489 -10.762 C13  1N9 1  
1N9 N1   N1   N 0 1 Y N N 25.212 36.690 83.660 -0.397 -3.283 -10.759 N1   1N9 2  
1N9 C19  C19  C 0 1 Y N N 23.930 36.607 84.041 0.279  -3.891 -11.756 C19  1N9 3  
1N9 C20  C20  C 0 1 Y N N 23.044 35.618 83.480 -0.321 -4.671 -12.724 C20  1N9 4  
1N9 C5   C5   C 0 1 Y N N 23.617 34.770 82.533 -1.690 -4.805 -12.619 C5   1N9 5  
1N9 N3   N3   N 0 1 Y N N 24.915 34.918 82.207 -2.428 -4.227 -11.649 N3   1N9 6  
1N9 N4   N4   N 0 1 N N N 27.031 35.842 82.357 -2.467 -2.871 -9.734  N4   1N9 7  
1N9 C9   C9   C 0 1 Y N N 28.049 36.666 82.798 -2.092 -2.044 -8.654  C9   1N9 8  
1N9 N6   N6   N 0 1 N N N 23.551 37.564 85.002 1.667  -3.726 -11.823 N6   1N9 9  
1N9 C10  C10  C 0 1 Y N N 24.423 38.476 85.632 2.410  -4.378 -12.899 C10  1N9 10 
1N9 C11  C11  C 0 1 Y N N 24.191 39.896 85.408 2.890  -5.636 -12.685 C11  1N9 11 
1N9 C12  C12  C 0 1 N N N 22.210 37.592 85.305 2.417  -2.973 -10.859 C12  1N9 12 
1N9 C14  C14  C 0 1 Y N N 25.492 37.975 86.502 2.575  -3.671 -14.055 C14  1N9 13 
1N9 C15  C15  C 0 1 Y N N 26.332 38.913 87.160 3.284  -4.280 -15.090 C15  1N9 14 
1N9 C16  C16  C 0 1 Y N N 26.096 40.312 86.932 3.796  -5.566 -14.923 C16  1N9 15 
1N9 C17  C17  C 0 1 Y N N 25.042 40.840 86.075 3.599  -6.245 -13.720 C17  1N9 16 
1N9 C18  C18  C 0 1 Y N N 27.901 38.019 83.309 -2.833 -2.062 -7.473  C18  1N9 17 
1N9 C21  C21  C 0 1 Y N N 29.034 38.781 83.696 -2.463 -1.245 -6.405  C21  1N9 18 
1N9 C22  C22  C 0 1 Y N N 30.321 38.158 83.553 -1.354 -0.413 -6.524  C22  1N9 19 
1N9 C23  C23  C 0 1 Y N N 30.478 36.819 83.055 -0.611 -0.391 -7.700  C23  1N9 20 
1N9 C24  C24  C 0 1 Y N N 29.318 36.068 82.674 -0.981 -1.208 -8.768  C24  1N9 21 
1N9 O1   O1   O 0 1 N N N 22.025 37.948 86.747 3.792  -3.026 -11.129 O1   1N9 22 
1N9 C25  C25  C 0 1 Y N N 20.585 37.827 87.210 4.585  -2.311 -10.226 C25  1N9 23 
1N9 C26  C26  C 0 1 Y N N 20.087 36.539 87.521 5.059  -2.957 -9.105  C26  1N9 24 
1N9 C27  C27  C 0 1 Y N N 18.711 36.444 87.964 5.851  -2.245 -8.205  C27  1N9 25 
1N9 C28  C28  C 0 1 Y N N 17.967 37.660 88.041 6.150  -0.905 -8.448  C28  1N9 26 
1N9 C29  C29  C 0 1 Y N N 18.501 38.951 87.712 5.656  -0.276 -9.591  C29  1N9 27 
1N9 C30  C30  C 0 1 Y N N 19.879 39.037 87.272 4.864  -0.989 -10.491 C30  1N9 28 
1N9 C31  C31  C 0 1 N N N 20.533 40.320 86.885 4.345  -0.298 -11.709 C31  1N9 29 
1N9 C32  C32  C 0 1 N N N 20.928 35.325 87.360 4.751  -4.392 -8.827  C32  1N9 30 
1N9 O6   O6   O 0 1 N N N 31.791 36.321 82.991 0.476  0.421  -7.824  O6   1N9 31 
1N9 C33  C33  C 0 1 N N N 32.059 35.005 82.488 0.250  1.733  -8.335  C33  1N9 32 
1N9 O2   O2   O 0 1 N N N 21.278 37.404 84.649 1.952  -2.365 -9.895  O2   1N9 33 
1N9 O3   O3   O 0 1 N N N 27.028 41.148 87.565 4.488  -6.160 -15.934 O3   1N9 34 
1N9 O4   O4   O 0 1 N N N 23.130 40.252 84.517 2.710  -6.315 -11.517 O4   1N9 35 
1N9 C36  C36  C 0 1 N N N 22.697 41.634 84.448 1.542  -7.127 -11.413 C36  1N9 36 
1N9 C37  C37  C 0 1 N N N 26.583 42.360 88.168 4.652  -5.409 -17.136 C37  1N9 37 
1N9 O5   O5   O 0 1 N N N 31.439 38.929 83.897 -0.990 0.390  -5.475  O5   1N9 38 
1N9 C7   C7   C 0 1 N N N 31.696 38.870 85.298 -0.078 -0.159 -4.533  C7   1N9 39 
1N9 C8   C8   C 0 1 N N N 33.016 39.509 85.558 0.176  0.870  -3.439  C8   1N9 40 
1N9 C35  C35  C 0 1 N N N 33.063 40.928 84.984 1.160  0.380  -2.385  C35  1N9 41 
1N9 O7   O7   O 0 1 N N N 28.933 40.092 84.232 -3.195 -1.272 -5.256  O7   1N9 42 
1N9 C34  C34  C 0 1 N N N 27.893 41.023 83.858 -4.287 -0.359 -5.162  C34  1N9 43 
1N9 C1   C1   C 0 1 N N N 36.252 41.969 86.911 4.455  0.949  -4.136  C1   1N9 44 
1N9 N2   N2   N 0 1 N N N 36.529 43.178 86.054 5.344  0.392  -3.109  N2   1N9 45 
1N9 C3   C3   C 0 1 N N N 35.292 43.950 85.673 4.742  -0.803 -2.504  C3   1N9 46 
1N9 C4   C4   C 0 1 N N N 34.280 43.004 84.919 3.363  -0.482 -1.917  C4   1N9 47 
1N9 N5   N5   N 0 1 N N N 33.977 41.797 85.754 2.475  0.074  -2.945  N5   1N9 48 
1N9 C6   C6   C 0 1 N N N 35.249 41.078 86.108 3.076  1.269  -3.550  C6   1N9 49 
1N9 C2   C2   C 0 1 N N N 37.236 42.797 84.796 6.657  0.083  -3.671  C2   1N9 50 
1N9 H20  H20  H 0 1 N N N 22.008 35.539 83.773 0.234  -5.152 -13.519 H20  1N9 51 
1N9 H5   H5   H 0 1 N N N 23.023 33.999 82.064 -2.249 -5.399 -13.334 H5   1N9 52 
1N9 HN4  HN4  H 0 1 N N N 27.284 35.163 81.668 -3.465 -3.055 -9.779  HN4  1N9 53 
1N9 H14  H14  H 0 1 N N N 25.638 36.914 86.640 2.181  -2.668 -14.197 H14  1N9 54 
1N9 H15  H15  H 0 1 N N N 27.126 38.584 87.814 3.434  -3.746 -16.025 H15  1N9 55 
1N9 H17  H17  H 0 1 N N N 24.906 41.904 85.946 3.998  -7.248 -13.591 H17  1N9 56 
1N9 H18  H18  H 0 1 N N N 26.915 38.450 83.395 -3.700 -2.712 -7.380  H18  1N9 57 
1N9 H24  H24  H 0 1 N N N 29.416 35.060 82.298 -0.401 -1.191 -9.688  H24  1N9 58 
1N9 H27  H27  H 0 1 N N N 18.267 35.494 88.225 6.241  -2.726 -7.311  H27  1N9 59 
1N9 H28  H28  H 0 1 N N N 16.939 37.605 88.367 6.767  -0.350 -7.747  H28  1N9 60 
1N9 H29  H29  H 0 1 N N N 17.890 39.838 87.791 5.895  0.769  -9.772  H29  1N9 61 
1N9 H311 1H31 H 0 0 N N N 20.694 40.935 87.782 5.141  -0.195 -12.456 H311 1N9 62 
1N9 H312 2H31 H 0 0 N N N 21.501 40.108 86.407 3.515  -0.857 -12.159 H312 1N9 63 
1N9 H313 3H31 H 0 0 N N N 19.886 40.863 86.180 3.962  0.701  -11.466 H313 1N9 64 
1N9 H321 1H32 H 0 0 N N N 21.136 35.161 86.292 3.802  -4.478 -8.284  H321 1N9 65 
1N9 H322 2H32 H 0 0 N N N 21.876 35.461 87.901 4.675  -4.969 -9.757  H322 1N9 66 
1N9 H323 3H32 H 0 0 N N N 20.395 34.453 87.767 5.541  -4.858 -8.226  H323 1N9 67 
1N9 H331 1H33 H 0 0 N N N 32.128 35.038 81.391 0.356  2.462  -7.527  H331 1N9 68 
1N9 H332 2H33 H 0 0 N N N 33.010 34.640 82.904 -0.754 1.791  -8.763  H332 1N9 69 
1N9 H333 3H33 H 0 0 N N N 31.245 34.327 82.784 0.989  1.944  -9.112  H333 1N9 70 
1N9 H361 1H36 H 0 0 N N N 22.587 42.036 85.466 1.161  -7.348 -12.413 H361 1N9 71 
1N9 H362 2H36 H 0 0 N N N 23.445 42.225 83.899 0.782  -6.600 -10.830 H362 1N9 72 
1N9 H363 3H36 H 0 0 N N N 21.730 41.689 83.926 1.802  -8.061 -10.910 H363 1N9 73 
1N9 H371 1H37 H 0 0 N N N 26.468 42.210 89.252 5.661  -5.563 -17.528 H371 1N9 74 
1N9 H372 2H37 H 0 0 N N N 27.322 43.154 87.984 4.488  -4.349 -16.930 H372 1N9 75 
1N9 H373 3H37 H 0 0 N N N 25.615 42.651 87.734 3.922  -5.753 -17.872 H373 1N9 76 
1N9 H71  1H7  H 0 1 N N N 30.907 39.406 85.846 0.846  -0.417 -5.059  H71  1N9 77 
1N9 H72  2H7  H 0 1 N N N 31.709 37.824 85.637 -0.517 -1.071 -4.116  H72  1N9 78 
1N9 H81  1H8  H 0 1 N N N 33.804 38.906 85.084 -0.777 1.119  -2.956  H81  1N9 79 
1N9 H82  2H8  H 0 1 N N N 33.170 39.565 86.646 0.535  1.802  -3.894  H82  1N9 80 
1N9 H351 1H35 H 0 0 N N N 33.416 40.877 83.943 1.311  1.152  -1.623  H351 1N9 81 
1N9 H352 2H35 H 0 0 N N N 32.051 41.356 85.040 0.789  -0.522 -1.889  H352 1N9 82 
1N9 H341 1H34 H 0 0 N N N 27.278 41.260 84.739 -4.975 -0.524 -5.994  H341 1N9 83 
1N9 H342 2H34 H 0 0 N N N 28.349 41.946 83.471 -3.908 0.666  -5.186  H342 1N9 84 
1N9 H343 3H34 H 0 0 N N N 27.260 40.572 83.079 -4.812 -0.529 -4.219  H343 1N9 85 
1N9 H11  1H1  H 0 1 N N N 37.182 41.417 87.111 4.348  0.251  -4.978  H11  1N9 86 
1N9 H12  2H1  H 0 1 N N N 35.832 42.261 87.885 4.889  1.875  -4.534  H12  1N9 87 
1N9 H31  1H3  H 0 1 N N N 35.572 44.784 85.012 5.388  -1.170 -1.697  H31  1N9 88 
1N9 H32  2H3  H 0 1 N N N 34.814 44.340 86.583 4.652  -1.611 -3.244  H32  1N9 89 
1N9 H41  1H4  H 0 1 N N N 33.347 43.553 84.725 2.930  -1.408 -1.520  H41  1N9 90 
1N9 H42  2H4  H 0 1 N N N 34.732 42.679 83.970 3.471  0.217  -1.076  H42  1N9 91 
1N9 H61  1H6  H 0 1 N N N 34.992 40.205 86.726 3.165  2.076  -2.810  H61  1N9 92 
1N9 H62  2H6  H 0 1 N N N 35.741 40.793 85.166 2.430  1.636  -4.357  H62  1N9 93 
1N9 H21  1H2  H 0 1 N N N 36.506 42.703 83.978 7.259  0.993  -3.741  H21  1N9 94 
1N9 H22  2H2  H 0 1 N N N 37.974 43.572 84.541 6.550  -0.345 -4.671  H22  1N9 95 
1N9 H23  3H2  H 0 1 N N N 37.749 41.835 84.941 7.181  -0.637 -3.036  H23  1N9 96 
# 
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 
1N9 C13 N3   SING Y N 1   
1N9 C13 N4   SING N N 2   
1N9 C13 N1   DOUB Y N 3   
1N9 N1  C19  SING Y N 4   
1N9 C19 C20  DOUB Y N 5   
1N9 C19 N6   SING N N 6   
1N9 C20 C5   SING Y N 7   
1N9 C20 H20  SING N N 8   
1N9 C5  N3   DOUB Y N 9   
1N9 C5  H5   SING N N 10  
1N9 N4  C9   SING N N 11  
1N9 N4  HN4  SING N N 12  
1N9 C9  C24  DOUB Y N 13  
1N9 C9  C18  SING Y N 14  
1N9 N6  C12  SING N N 15  
1N9 N6  C10  SING N N 16  
1N9 C10 C11  DOUB Y N 17  
1N9 C10 C14  SING Y N 18  
1N9 C11 O4   SING N N 19  
1N9 C11 C17  SING Y N 20  
1N9 C12 O2   DOUB N N 21  
1N9 C12 O1   SING N N 22  
1N9 C14 C15  DOUB Y N 23  
1N9 C14 H14  SING N N 24  
1N9 C15 C16  SING Y N 25  
1N9 C15 H15  SING N N 26  
1N9 C16 C17  DOUB Y N 27  
1N9 C16 O3   SING N N 28  
1N9 C17 H17  SING N N 29  
1N9 C18 C21  DOUB Y N 30  
1N9 C18 H18  SING N N 31  
1N9 C21 C22  SING Y N 32  
1N9 C21 O7   SING N N 33  
1N9 C22 C23  DOUB Y N 34  
1N9 C22 O5   SING N N 35  
1N9 C23 C24  SING Y N 36  
1N9 C23 O6   SING N N 37  
1N9 C24 H24  SING N N 38  
1N9 O1  C25  SING N N 39  
1N9 C25 C30  DOUB Y N 40  
1N9 C25 C26  SING Y N 41  
1N9 C26 C32  SING N N 42  
1N9 C26 C27  DOUB Y N 43  
1N9 C27 C28  SING Y N 44  
1N9 C27 H27  SING N N 45  
1N9 C28 C29  DOUB Y N 46  
1N9 C28 H28  SING N N 47  
1N9 C29 C30  SING Y N 48  
1N9 C29 H29  SING N N 49  
1N9 C30 C31  SING N N 50  
1N9 C31 H311 SING N N 51  
1N9 C31 H312 SING N N 52  
1N9 C31 H313 SING N N 53  
1N9 C32 H321 SING N N 54  
1N9 C32 H322 SING N N 55  
1N9 C32 H323 SING N N 56  
1N9 O6  C33  SING N N 57  
1N9 C33 H331 SING N N 58  
1N9 C33 H332 SING N N 59  
1N9 C33 H333 SING N N 60  
1N9 O3  C37  SING N N 61  
1N9 O4  C36  SING N N 62  
1N9 C36 H361 SING N N 63  
1N9 C36 H362 SING N N 64  
1N9 C36 H363 SING N N 65  
1N9 C37 H371 SING N N 66  
1N9 C37 H372 SING N N 67  
1N9 C37 H373 SING N N 68  
1N9 O5  C7   SING N N 69  
1N9 C7  C8   SING N N 70  
1N9 C7  H71  SING N N 71  
1N9 C7  H72  SING N N 72  
1N9 C8  C35  SING N N 73  
1N9 C8  H81  SING N N 74  
1N9 C8  H82  SING N N 75  
1N9 C35 N5   SING N N 76  
1N9 C35 H351 SING N N 77  
1N9 C35 H352 SING N N 78  
1N9 O7  C34  SING N N 79  
1N9 C34 H341 SING N N 80  
1N9 C34 H342 SING N N 81  
1N9 C34 H343 SING N N 82  
1N9 C1  N2   SING N N 83  
1N9 C1  C6   SING N N 84  
1N9 C1  H11  SING N N 85  
1N9 C1  H12  SING N N 86  
1N9 N2  C2   SING N N 87  
1N9 N2  C3   SING N N 88  
1N9 C3  C4   SING N N 89  
1N9 C3  H31  SING N N 90  
1N9 C3  H32  SING N N 91  
1N9 C4  N5   SING N N 92  
1N9 C4  H41  SING N N 93  
1N9 C4  H42  SING N N 94  
1N9 N5  C6   SING N N 95  
1N9 C6  H61  SING N N 96  
1N9 C6  H62  SING N N 97  
1N9 C2  H21  SING N N 98  
1N9 C2  H22  SING N N 99  
1N9 C2  H23  SING N N 100 
# 
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 
1N9 SMILES           ACDLabs              10.04 O=C(Oc1c(cccc1C)C)N(c2ccc(OC)cc2OC)c3nc(ncc3)Nc5cc(OC)c(OCCCN4CCN(CC4)C)c(OC)c5 
1N9 InChI            InChI                1.02b 
InChI=1/C37H46N6O7/c1-25-10-8-11-26(2)34(25)50-37(44)43(29-13-12-28(45-4)24-30(29)46-5)33-14-15-38-36(40-33)39-27-22-31(47-6)35(32(23-27)48-7)49-21-9-16-42-19-17-41(3)18-20-42/h8,10-15,22-24H,9,16-21H2,1-7H3,(H,38,39,40)/f/h39H 
1N9 InChIKey         InChI                1.02b VSJXTUFWPAOYLC-TVVGNCBLCA 
1N9 SMILES_CANONICAL CACTVS               3.341 COc1ccc(N(C(=O)Oc2c(C)cccc2C)c3ccnc(Nc4cc(OC)c(OCCCN5CCN(C)CC5)c(OC)c4)n3)c(OC)c1 
1N9 SMILES           CACTVS               3.341 COc1ccc(N(C(=O)Oc2c(C)cccc2C)c3ccnc(Nc4cc(OC)c(OCCCN5CCN(C)CC5)c(OC)c4)n3)c(OC)c1 
1N9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cccc(c1OC(=O)N(c2ccc(cc2OC)OC)c3ccnc(n3)Nc4cc(c(c(c4)OC)OCCCN5CCN(CC5)C)OC)C 
1N9 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cccc(c1OC(=O)N(c2ccc(cc2OC)OC)c3ccnc(n3)Nc4cc(c(c(c4)OC)OCCCN5CCN(CC5)C)OC)C 
# 
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 
1N9 "SYSTEMATIC NAME" ACDLabs              10.04 "2,6-dimethylphenyl [2-({3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}amino)pyrimidin-4-yl](2,4-dimethoxyphenyl)carbamate"        
1N9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2,6-dimethylphenyl) N-[2-[[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]amino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate" 
# 
