data_EX1 # _chem_comp.id EX1 _chem_comp.name "2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H42 N8 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-08 _chem_comp.pdbx_modified_date 2018-08-24 _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 598.738 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EX1 _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 6CD4 _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 EX1 C C1 C 0 1 N N N 15.739 -4.255 0.179 6.127 0.476 0.822 C EX1 1 EX1 C1 C2 C 0 1 N N N 17.215 -4.524 0.453 4.678 0.487 0.329 C1 EX1 2 EX1 C2 C3 C 0 1 N N N 18.099 -4.062 -0.700 3.807 -0.319 1.298 C2 EX1 3 EX1 C14 C4 C 0 1 Y N N 16.982 -7.745 -6.031 -0.378 -2.355 -0.115 C14 EX1 4 EX1 N1 N1 N 0 1 N N N 13.831 -13.030 -7.874 -4.306 2.534 0.095 N1 EX1 5 EX1 C15 C5 C 0 1 Y N N 17.265 -8.451 -4.867 0.091 -1.554 0.920 C15 EX1 6 EX1 C16 C6 C 0 1 Y N N 17.722 -7.767 -3.737 1.390 -1.683 1.360 C16 EX1 7 EX1 C17 C7 C 0 1 Y N N 15.910 -9.484 -7.271 -2.372 -1.027 -0.371 C17 EX1 8 EX1 C18 C8 C 0 1 Y N N 14.496 -10.847 -8.569 -2.322 1.182 0.286 C18 EX1 9 EX1 C19 C9 C 0 1 Y N N 14.570 -11.861 -7.630 -3.665 1.304 -0.046 C19 EX1 10 EX1 C20 C10 C 0 1 Y N N 15.366 -11.582 -6.409 -4.332 0.175 -0.523 C20 EX1 11 EX1 C21 C11 C 0 1 Y N N 16.110 -13.724 -5.790 -6.570 0.484 0.273 C21 EX1 12 EX1 C22 C12 C 0 1 Y N N 17.314 -14.112 -5.225 -7.531 -0.449 0.637 C22 EX1 13 EX1 N2 N2 N 0 1 N N N 15.555 -12.509 -5.396 -5.697 0.208 -0.774 N2 EX1 14 EX1 O2 O1 O 0 1 N N N 16.849 -5.586 -7.163 0.004 -4.076 -1.724 O2 EX1 15 EX1 C3 C13 C 0 1 N N N 16.284 -4.380 -2.295 5.797 -1.786 1.829 C3 EX1 16 EX1 C13 C14 C 0 1 Y N N 17.145 -6.278 -6.022 0.465 -3.294 -0.711 C13 EX1 17 EX1 C4 C15 C 0 1 N N N 15.347 -4.828 -1.179 6.645 -0.964 0.854 C4 EX1 18 EX1 C5 C16 C 0 1 N N N 16.339 -4.258 -7.091 0.922 -5.015 -2.288 C5 EX1 19 EX1 C6 C17 C 0 1 N N N 18.377 -5.688 -2.493 3.631 -2.760 1.237 C6 EX1 20 EX1 O1 O2 O 0 1 N N N 13.472 -15.193 -7.790 -5.917 3.893 0.605 O1 EX1 21 EX1 C11 C18 C 0 1 Y N N 17.884 -6.379 -3.737 2.239 -2.621 0.767 C11 EX1 22 EX1 C12 C19 C 0 1 Y N N 17.603 -5.638 -4.880 1.768 -3.427 -0.274 C12 EX1 23 EX1 C23 C20 C 0 1 Y N N 17.918 -15.301 -5.608 -8.377 -0.194 1.699 C23 EX1 24 EX1 C24 C21 C 0 1 Y N N 17.339 -16.115 -6.575 -8.271 0.992 2.406 C24 EX1 25 EX1 C25 C22 C 0 1 Y N N 16.142 -15.760 -7.183 -7.332 1.936 2.049 C25 EX1 26 EX1 C26 C23 C 0 1 Y N N 15.503 -14.577 -6.841 -6.479 1.699 0.966 C26 EX1 27 EX1 C27 C24 C 0 1 N N N 14.210 -14.257 -7.529 -5.536 2.740 0.541 C27 EX1 28 EX1 C28 C25 C 0 1 N N N 12.556 -12.799 -8.539 -3.538 3.722 -0.286 C28 EX1 29 EX1 C29 C26 C 0 1 N N N 15.342 -12.163 -3.995 -6.210 -0.045 -2.123 C29 EX1 30 EX1 C30 C27 C 0 1 N N N 15.271 -4.394 2.554 6.437 2.644 -0.212 C30 EX1 31 EX1 C31 C28 C 0 1 N N N 14.294 -11.066 -3.859 -5.639 0.994 -3.089 C31 EX1 32 EX1 C32 C29 C 0 1 N N N 14.980 -13.398 -3.182 -5.792 -1.446 -2.574 C32 EX1 33 EX1 C33 C30 C 0 1 N N N 14.435 -5.125 3.600 7.282 3.418 -1.226 C33 EX1 34 EX1 C35 C31 C 0 1 N N N 12.636 -5.314 2.011 9.205 2.063 -0.658 C35 EX1 35 EX1 C36 C32 C 0 1 N N N 13.489 -4.590 0.976 8.360 1.288 0.356 C36 EX1 36 EX1 C37 C33 C 0 1 N N N 12.208 -5.619 4.349 9.515 4.231 -1.692 C37 EX1 37 EX1 N3 N3 N 0 1 Y N N 16.011 -10.406 -6.297 -3.657 -0.957 -0.687 N3 EX1 38 EX1 N4 N4 N 0 1 Y N N 15.156 -9.704 -8.370 -1.717 0.016 0.114 N4 EX1 39 EX1 N5 N5 N 0 1 N N N 16.488 -8.272 -7.175 -1.695 -2.225 -0.553 N5 EX1 40 EX1 N6 N6 N 0 1 N N N 17.626 -4.768 -1.881 4.384 -1.663 1.447 N6 EX1 41 EX1 N7 N7 N 0 1 N N N 14.907 -4.882 1.218 6.959 1.276 -0.087 N7 EX1 42 EX1 N8 N8 N 0 1 N N N 13.005 -4.877 3.365 8.683 3.431 -0.783 N8 EX1 43 EX1 O3 O3 O 0 1 N N N 19.471 -5.993 -2.048 4.098 -3.865 1.435 O3 EX1 44 EX1 H H1 H 0 1 N N N 15.568 -3.168 0.172 6.173 0.901 1.825 H EX1 45 EX1 H3 H2 H 0 1 N N N 17.358 -5.605 0.601 4.317 1.514 0.284 H3 EX1 46 EX1 H4 H3 H 0 1 N N N 17.511 -3.987 1.366 4.628 0.040 -0.663 H4 EX1 47 EX1 H5 H4 H 0 1 N N N 19.151 -4.315 -0.500 3.784 0.178 2.268 H5 EX1 48 EX1 H6 H5 H 0 1 N N N 18.004 -2.975 -0.842 2.794 -0.396 0.903 H6 EX1 49 EX1 H21 H6 H 0 1 N N N 17.132 -9.522 -4.836 -0.564 -0.829 1.380 H21 EX1 50 EX1 H16 H7 H 0 1 N N N 17.956 -8.325 -2.842 1.752 -1.059 2.164 H16 EX1 51 EX1 H24 H8 H 0 1 N N N 13.904 -10.981 -9.463 -1.778 2.028 0.680 H24 EX1 52 EX1 H25 H9 H 0 1 N N N 17.785 -13.485 -4.482 -7.617 -1.376 0.090 H25 EX1 53 EX1 H7 H10 H 0 1 N N N 16.226 -3.289 -2.426 6.098 -2.833 1.783 H7 EX1 54 EX1 H8 H11 H 0 1 N N N 16.018 -4.878 -3.239 5.936 -1.409 2.843 H8 EX1 55 EX1 H9 H12 H 0 1 N N N 14.327 -4.496 -1.421 6.577 -1.398 -0.143 H9 EX1 56 EX1 H10 H13 H 0 1 N N N 15.370 -5.926 -1.118 7.685 -0.969 1.183 H10 EX1 57 EX1 H51 H14 H 0 1 N N N 16.166 -3.876 -8.108 1.258 -5.705 -1.514 H51 EX1 58 EX1 H52 H15 H 0 1 N N N 15.391 -4.259 -6.533 0.428 -5.573 -3.083 H52 EX1 59 EX1 H53 H16 H 0 1 N N N 17.067 -3.613 -6.576 1.781 -4.483 -2.697 H53 EX1 60 EX1 H20 H17 H 0 1 N N N 17.741 -4.567 -4.878 2.422 -4.153 -0.734 H20 EX1 61 EX1 H26 H18 H 0 1 N N N 18.850 -15.598 -5.149 -9.125 -0.921 1.977 H26 EX1 62 EX1 H27 H19 H 0 1 N N N 17.827 -17.036 -6.857 -8.928 1.179 3.243 H27 EX1 63 EX1 H28 H20 H 0 1 N N N 15.705 -16.409 -7.927 -7.255 2.858 2.605 H28 EX1 64 EX1 H31 H21 H 0 1 N N N 12.043 -13.760 -8.692 -3.704 3.940 -1.341 H31 EX1 65 EX1 H30 H22 H 0 1 N N N 11.930 -12.145 -7.915 -3.860 4.572 0.316 H30 EX1 66 EX1 H29 H23 H 0 1 N N N 12.732 -12.318 -9.512 -2.477 3.539 -0.116 H29 EX1 67 EX1 H32 H24 H 0 1 N N N 16.286 -11.768 -3.591 -7.298 0.025 -2.116 H32 EX1 68 EX1 H301 H25 H 0 0 N N N 16.339 -4.585 2.737 6.484 3.141 0.757 H301 EX1 69 EX1 H302 H26 H 0 0 N N N 15.076 -3.313 2.617 5.402 2.609 -0.553 H302 EX1 70 EX1 H312 H27 H 0 0 N N N 14.152 -10.824 -2.795 -4.551 0.924 -3.095 H312 EX1 71 EX1 H313 H28 H 0 0 N N N 14.631 -10.168 -4.398 -6.021 0.806 -4.092 H313 EX1 72 EX1 H311 H29 H 0 0 N N N 13.342 -11.414 -4.286 -5.937 1.992 -2.768 H311 EX1 73 EX1 H321 H30 H 0 0 N N N 14.824 -13.113 -2.131 -6.200 -2.186 -1.885 H321 EX1 74 EX1 H322 H31 H 0 0 N N N 14.057 -13.842 -3.582 -6.174 -1.634 -3.577 H322 EX1 75 EX1 H323 H32 H 0 0 N N N 15.797 -14.131 -3.246 -4.704 -1.515 -2.580 H323 EX1 76 EX1 H331 H33 H 0 0 N N N 14.633 -6.205 3.534 7.213 2.937 -2.201 H331 EX1 77 EX1 H33 H34 H 0 1 N N N 14.708 -4.763 4.602 6.915 4.442 -1.299 H33 EX1 78 EX1 H35 H35 H 0 1 N N N 11.575 -5.086 1.832 10.240 2.098 -0.317 H35 EX1 79 EX1 H351 H36 H 0 0 N N N 12.798 -6.398 1.922 9.158 1.566 -1.627 H351 EX1 80 EX1 H361 H37 H 0 0 N N N 13.319 -3.506 1.055 8.727 0.264 0.428 H361 EX1 81 EX1 H36 H38 H 0 1 N N N 13.211 -4.932 -0.032 8.429 1.770 1.331 H36 EX1 82 EX1 H37 H39 H 0 1 N N N 12.482 -5.294 5.364 9.523 3.768 -2.679 H37 EX1 83 EX1 H372 H40 H 0 0 N N N 11.139 -5.423 4.178 9.107 5.238 -1.767 H372 EX1 84 EX1 H371 H41 H 0 0 N N N 12.405 -6.696 4.243 10.533 4.279 -1.305 H371 EX1 85 EX1 H23 H42 H 0 1 N N N 16.557 -7.723 -8.008 -2.138 -2.971 -0.986 H23 EX1 86 # 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 EX1 C18 N4 DOUB Y N 1 EX1 C18 C19 SING Y N 2 EX1 C28 N1 SING N N 3 EX1 N4 C17 SING Y N 4 EX1 N1 C19 SING N N 5 EX1 N1 C27 SING N N 6 EX1 O1 C27 DOUB N N 7 EX1 C19 C20 DOUB Y N 8 EX1 C27 C26 SING N N 9 EX1 C17 N5 SING N N 10 EX1 C17 N3 DOUB Y N 11 EX1 C25 C26 DOUB Y N 12 EX1 C25 C24 SING Y N 13 EX1 N5 C14 SING N N 14 EX1 O2 C5 SING N N 15 EX1 O2 C13 SING N N 16 EX1 C26 C21 SING Y N 17 EX1 C24 C23 DOUB Y N 18 EX1 C20 N3 SING Y N 19 EX1 C20 N2 SING N N 20 EX1 C14 C13 DOUB Y N 21 EX1 C14 C15 SING Y N 22 EX1 C13 C12 SING Y N 23 EX1 C21 N2 SING N N 24 EX1 C21 C22 DOUB Y N 25 EX1 C23 C22 SING Y N 26 EX1 N2 C29 SING N N 27 EX1 C12 C11 DOUB Y N 28 EX1 C15 C16 DOUB Y N 29 EX1 C29 C31 SING N N 30 EX1 C29 C32 SING N N 31 EX1 C16 C11 SING Y N 32 EX1 C11 C6 SING N N 33 EX1 C6 O3 DOUB N N 34 EX1 C6 N6 SING N N 35 EX1 C3 N6 SING N N 36 EX1 C3 C4 SING N N 37 EX1 N6 C2 SING N N 38 EX1 C4 C SING N N 39 EX1 C2 C1 SING N N 40 EX1 C C1 SING N N 41 EX1 C N7 SING N N 42 EX1 C36 N7 SING N N 43 EX1 C36 C35 SING N N 44 EX1 N7 C30 SING N N 45 EX1 C35 N8 SING N N 46 EX1 C30 C33 SING N N 47 EX1 N8 C33 SING N N 48 EX1 N8 C37 SING N N 49 EX1 C H SING N N 50 EX1 C1 H3 SING N N 51 EX1 C1 H4 SING N N 52 EX1 C2 H5 SING N N 53 EX1 C2 H6 SING N N 54 EX1 C15 H21 SING N N 55 EX1 C16 H16 SING N N 56 EX1 C18 H24 SING N N 57 EX1 C22 H25 SING N N 58 EX1 C3 H7 SING N N 59 EX1 C3 H8 SING N N 60 EX1 C4 H9 SING N N 61 EX1 C4 H10 SING N N 62 EX1 C5 H51 SING N N 63 EX1 C5 H52 SING N N 64 EX1 C5 H53 SING N N 65 EX1 C12 H20 SING N N 66 EX1 C23 H26 SING N N 67 EX1 C24 H27 SING N N 68 EX1 C25 H28 SING N N 69 EX1 C28 H31 SING N N 70 EX1 C28 H30 SING N N 71 EX1 C28 H29 SING N N 72 EX1 C29 H32 SING N N 73 EX1 C30 H301 SING N N 74 EX1 C30 H302 SING N N 75 EX1 C31 H312 SING N N 76 EX1 C31 H313 SING N N 77 EX1 C31 H311 SING N N 78 EX1 C32 H321 SING N N 79 EX1 C32 H322 SING N N 80 EX1 C32 H323 SING N N 81 EX1 C33 H331 SING N N 82 EX1 C33 H33 SING N N 83 EX1 C35 H35 SING N N 84 EX1 C35 H351 SING N N 85 EX1 C36 H361 SING N N 86 EX1 C36 H36 SING N N 87 EX1 C37 H37 SING N N 88 EX1 C37 H372 SING N N 89 EX1 C37 H371 SING N N 90 EX1 N5 H23 SING N N 91 # 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 EX1 SMILES ACDLabs 12.01 "C1(CCN(CC1)C(=O)c2ccc(c(OC)c2)Nc5nc3c(N(C(=O)c4c(N3C(C)C)cccc4)C)cn5)N6CCN(CC6)C" EX1 InChI InChI 1.03 "InChI=1S/C33H42N8O3/c1-22(2)41-27-9-7-6-8-25(27)32(43)38(4)28-21-34-33(36-30(28)41)35-26-11-10-23(20-29(26)44-5)31(42)40-14-12-24(13-15-40)39-18-16-37(3)17-19-39/h6-11,20-22,24H,12-19H2,1-5H3,(H,34,35,36)" EX1 InChIKey InChI 1.03 MARFRTLFUBVKOT-UHFFFAOYSA-N EX1 SMILES_CANONICAL CACTVS 3.385 "COc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C(C)C)c3n2)C(=O)N5CCC(CC5)N6CCN(C)CC6" EX1 SMILES CACTVS 3.385 "COc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C(C)C)c3n2)C(=O)N5CCC(CC5)N6CCN(C)CC6" EX1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)N1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4OC)C(=O)N5CCC(CC5)N6CCN(CC6)C)C" EX1 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)N1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4OC)C(=O)N5CCC(CC5)N6CCN(CC6)C)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 EX1 "SYSTEMATIC NAME" ACDLabs 12.01 "2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one" EX1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl-phenyl]amino]-5-methyl-11-propan-2-yl-pyrimido[4,5-b][1,4]benzodiazepin-6-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EX1 "Create component" 2018-02-08 RCSB EX1 "Initial release" 2018-08-29 RCSB #