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 2011-06-04 _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 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" 1N9 InChI InChI 1.03 "InChI=1S/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)" 1N9 InChIKey InChI 1.03 VSJXTUFWPAOYLC-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1N9 "Create component" 2007-01-10 RCSB 1N9 "Modify descriptor" 2011-06-04 RCSB #