data_X30 # _chem_comp.id X30 _chem_comp.name "11-ethyl-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-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 "C32 H40 N8 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-15 _chem_comp.pdbx_modified_date 2018-06-15 _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 584.712 _chem_comp.one_letter_code ? _chem_comp.three_letter_code X30 _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 5W55 _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 X30 N N1 N 0 1 N N N 13.383 -4.764 3.550 8.569 3.511 -0.582 N X30 1 X30 C C1 C 0 1 N N N 12.645 -5.468 4.606 9.442 4.347 -1.417 C X30 2 X30 O O1 O 0 1 N N N 19.486 -5.687 -2.235 4.048 -3.910 1.006 O X30 3 X30 C1 C2 C 0 1 N N N 12.950 -5.256 2.237 9.109 2.150 -0.454 C1 X30 4 X30 C10 C3 C 0 1 N N N 18.368 -5.414 -2.629 3.518 -2.816 0.968 C10 X30 5 X30 C11 C4 C 0 1 Y N N 17.842 -6.111 -3.858 2.091 -2.699 0.612 C11 X30 6 X30 C12 C5 C 0 1 Y N N 17.498 -5.383 -4.989 1.521 -3.594 -0.298 C12 X30 7 X30 C13 C6 C 0 1 Y N N 17.020 -6.042 -6.113 0.184 -3.485 -0.624 C13 X30 8 X30 C14 C7 C 0 1 Y N N 16.899 -7.512 -6.105 -0.595 -2.481 -0.045 C14 X30 9 X30 C15 C8 C 0 1 Y N N 17.246 -8.201 -4.954 -0.027 -1.592 0.859 C15 X30 10 X30 C16 C9 C 0 1 Y N N 17.721 -7.499 -3.847 1.306 -1.697 1.188 C16 X30 11 X30 C17 C10 C 0 1 Y N N 15.814 -9.290 -7.300 -2.556 -1.126 -0.391 C17 X30 12 X30 C18 C11 C 0 1 Y N N 14.531 -10.676 -8.686 -2.359 1.166 -0.238 C18 X30 13 X30 C19 C12 C 0 1 Y N N 14.553 -11.681 -7.735 -3.726 1.292 -0.450 C19 X30 14 X30 C2 C13 C 0 1 N N N 13.703 -4.511 1.144 8.215 1.336 0.485 C2 X30 15 X30 C20 C14 C 0 1 Y N N 15.251 -11.396 -6.458 -4.478 0.127 -0.609 C20 X30 16 X30 C21 C15 C 0 1 Y N N 15.889 -13.576 -5.722 -6.614 0.740 0.288 C21 X30 17 X30 C22 C16 C 0 1 Y N N 16.979 -14.010 -4.990 -7.568 -0.033 0.937 C22 X30 18 X30 C23 C17 C 0 1 Y N N 17.557 -15.239 -5.262 -8.298 0.502 1.980 C23 X30 19 X30 C24 C18 C 0 1 Y N N 17.059 -16.052 -6.269 -8.082 1.807 2.387 C24 X30 20 X30 C25 C19 C 0 1 Y N N 15.972 -15.657 -7.032 -7.148 2.592 1.746 C25 X30 21 X30 C26 C20 C 0 1 Y N N 15.365 -14.434 -6.806 -6.412 2.070 0.677 C26 X30 22 X30 C27 C21 C 0 1 N N N 14.184 -14.080 -7.650 -5.472 2.936 -0.055 C27 X30 23 X30 C28 C22 C 0 1 N N N 12.622 -12.633 -8.777 -3.523 3.580 -1.250 C28 X30 24 X30 C29 C23 C 0 1 N N N 14.989 -12.018 -4.059 -6.512 -0.324 -1.949 C29 X30 25 X30 C3 C24 C 0 1 N N N 15.591 -4.265 2.603 6.306 2.670 -0.175 C3 X30 26 X30 C30 C25 C 0 1 N N N 16.165 -4.039 -7.180 0.483 -5.355 -2.063 C30 X30 27 X30 C31 C26 C 0 1 N N N 14.539 -10.585 -3.933 -6.855 -1.803 -1.756 C31 X30 28 X30 C4 C27 C 0 1 N N N 14.825 -4.981 3.712 7.200 3.484 -1.114 C4 X30 29 X30 C5 C28 C 0 1 N N N 15.873 -4.102 0.195 5.973 0.473 0.788 C5 X30 30 X30 C6 C29 C 0 1 N N N 17.375 -4.292 0.378 4.558 0.470 0.203 C6 X30 31 X30 C7 C30 C 0 1 N N N 18.158 -3.796 -0.831 3.643 -0.374 1.095 C7 X30 32 X30 C8 C31 C 0 1 N N N 16.259 -4.207 -2.302 5.623 -1.817 1.720 C8 X30 33 X30 C9 C32 C 0 1 N N N 15.423 -4.707 -1.132 6.516 -0.957 0.821 C9 X30 34 X30 N1 N2 N 0 1 N N N 15.142 -4.753 1.292 6.846 1.309 -0.047 N1 X30 35 X30 N2 N3 N 0 1 N N N 17.633 -4.526 -1.972 4.235 -1.710 1.251 N2 X30 36 X30 N3 N4 N 0 1 N N N 16.374 -8.069 -7.217 -1.945 -2.371 -0.376 N3 X30 37 X30 N4 N5 N 0 1 Y N N 15.153 -9.527 -8.450 -1.817 -0.042 -0.214 N4 X30 38 X30 N5 N6 N 0 1 Y N N 15.860 -10.201 -6.310 -3.865 -1.051 -0.588 N5 X30 39 X30 N6 N7 N 0 1 N N N 15.347 -12.333 -5.431 -5.859 0.187 -0.741 N6 X30 40 X30 N7 N8 N 0 1 N N N 13.846 -12.855 -8.025 -4.299 2.559 -0.542 N7 X30 41 X30 O1 O2 O 0 1 N N N 13.479 -15.007 -7.997 -5.802 4.094 -0.227 O1 X30 42 X30 O2 O3 O 0 1 N N N 16.661 -5.374 -7.247 -0.373 -4.354 -1.509 O2 X30 43 X30 H2 H2 H 0 1 N N N 12.970 -5.099 5.590 9.056 5.366 -1.440 H2 X30 44 X30 H1 H3 H 0 1 N N N 11.567 -5.286 4.484 10.450 4.349 -1.001 H1 X30 45 X30 H H4 H 0 1 N N N 12.845 -6.547 4.535 9.469 3.945 -2.430 H X30 46 X30 H4 H5 H 0 1 N N N 11.870 -5.086 2.120 9.133 1.675 -1.435 H4 X30 47 X30 H3 H6 H 0 1 N N N 13.162 -6.333 2.160 10.119 2.196 -0.047 H3 X30 48 X30 H20 H7 H 0 1 N N N 17.602 -4.308 -4.994 2.125 -4.369 -0.745 H20 X30 49 X30 H21 H8 H 0 1 N N N 17.149 -9.276 -4.915 -0.633 -0.817 1.305 H21 X30 50 X30 H22 H9 H 0 1 N N N 18.002 -8.045 -2.959 1.744 -1.007 1.894 H22 X30 51 X30 H24 H10 H 0 1 N N N 14.008 -10.826 -9.619 -1.746 2.044 -0.094 H24 X30 52 X30 H5 H11 H 0 1 N N N 13.502 -3.433 1.229 8.597 0.318 0.558 H5 X30 53 X30 H6 H12 H 0 1 N N N 13.370 -4.870 0.159 8.212 1.796 1.473 H6 X30 54 X30 H25 H13 H 0 1 N N N 17.381 -13.389 -4.204 -7.740 -1.052 0.624 H25 X30 55 X30 H26 H14 H 0 1 N N N 18.407 -15.568 -4.682 -9.042 -0.102 2.480 H26 X30 56 X30 H27 H15 H 0 1 N N N 17.525 -17.007 -6.461 -8.649 2.214 3.212 H27 X30 57 X30 H28 H16 H 0 1 N N N 15.596 -16.308 -7.808 -6.984 3.609 2.069 H28 X30 58 X30 H30 H17 H 0 1 N N N 12.126 -13.597 -8.965 -3.783 3.565 -2.308 H30 X30 59 X30 H31 H18 H 0 1 N N N 11.950 -11.982 -8.199 -3.750 4.562 -0.834 H31 X30 60 X30 H29 H19 H 0 1 N N N 12.863 -12.152 -9.736 -2.459 3.374 -1.134 H29 X30 61 X30 H32 H20 H 0 1 N N N 14.172 -12.681 -3.739 -5.839 -0.215 -2.800 H32 X30 62 X30 H33 H21 H 0 1 N N N 15.865 -12.178 -3.413 -7.426 0.240 -2.134 H33 X30 63 X30 H8 H22 H 0 1 N N N 16.667 -4.462 2.717 6.282 3.145 0.806 H8 X30 64 X30 H7 H23 H 0 1 N N N 15.407 -3.183 2.672 5.297 2.625 -0.583 H7 X30 65 X30 H36 H24 H 0 1 N N N 15.934 -3.682 -8.194 1.303 -4.876 -2.599 H36 X30 66 X30 H35 H25 H 0 1 N N N 15.252 -4.018 -6.567 0.886 -5.973 -1.260 H35 X30 67 X30 H37 H26 H 0 1 N N N 16.926 -3.387 -6.726 -0.086 -5.980 -2.751 H37 X30 68 X30 H311 H27 H 0 0 N N N 14.275 -10.374 -2.886 -7.528 -1.912 -0.906 H311 X30 69 X30 H313 H28 H 0 0 N N N 15.354 -9.916 -4.247 -7.341 -2.183 -2.655 H313 X30 70 X30 H312 H29 H 0 0 N N N 13.660 -10.419 -4.574 -5.941 -2.366 -1.571 H312 X30 71 X30 H9 H30 H 0 1 N N N 15.038 -6.059 3.664 6.818 4.502 -1.188 H9 X30 72 X30 H10 H31 H 0 1 N N N 15.145 -4.587 4.688 7.203 3.024 -2.103 H10 X30 73 X30 H11 H32 H 0 1 N N N 15.648 -3.025 0.189 5.946 0.875 1.801 H11 X30 74 X30 H13 H33 H 0 1 N N N 17.584 -5.362 0.523 4.181 1.492 0.158 H13 X30 75 X30 H12 H34 H 0 1 N N N 17.699 -3.731 1.267 4.581 0.046 -0.801 H12 X30 76 X30 H15 H35 H 0 1 N N N 19.231 -4.004 -0.704 3.548 0.099 2.073 H15 X30 77 X30 H14 H36 H 0 1 N N N 18.008 -2.715 -0.967 2.660 -0.459 0.633 H14 X30 78 X30 H17 H37 H 0 1 N N N 16.137 -3.121 -2.423 5.947 -2.857 1.670 H17 X30 79 X30 H16 H38 H 0 1 N N N 15.960 -4.715 -3.231 5.689 -1.462 2.749 H16 X30 80 X30 H18 H39 H 0 1 N N N 14.371 -4.437 -1.307 6.520 -1.368 -0.188 H18 X30 81 X30 H19 H40 H 0 1 N N N 15.515 -5.801 -1.072 7.532 -0.951 1.216 H19 X30 82 X30 H23 H42 H 0 1 N N N 16.404 -7.525 -8.055 -2.457 -3.165 -0.595 H23 X30 83 # 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 X30 C28 N7 SING N N 1 X30 C18 N4 DOUB Y N 2 X30 C18 C19 SING Y N 3 X30 N4 C17 SING Y N 4 X30 N7 C19 SING N N 5 X30 N7 C27 SING N N 6 X30 O1 C27 DOUB N N 7 X30 C19 C20 DOUB Y N 8 X30 C27 C26 SING N N 9 X30 C17 N3 SING N N 10 X30 C17 N5 DOUB Y N 11 X30 O2 C30 SING N N 12 X30 O2 C13 SING N N 13 X30 N3 C14 SING N N 14 X30 C25 C26 DOUB Y N 15 X30 C25 C24 SING Y N 16 X30 C26 C21 SING Y N 17 X30 C20 N5 SING Y N 18 X30 C20 N6 SING N N 19 X30 C24 C23 DOUB Y N 20 X30 C13 C14 DOUB Y N 21 X30 C13 C12 SING Y N 22 X30 C14 C15 SING Y N 23 X30 C21 N6 SING N N 24 X30 C21 C22 DOUB Y N 25 X30 N6 C29 SING N N 26 X30 C23 C22 SING Y N 27 X30 C12 C11 DOUB Y N 28 X30 C15 C16 DOUB Y N 29 X30 C29 C31 SING N N 30 X30 C11 C16 SING Y N 31 X30 C11 C10 SING N N 32 X30 C10 O DOUB N N 33 X30 C10 N2 SING N N 34 X30 C8 N2 SING N N 35 X30 C8 C9 SING N N 36 X30 N2 C7 SING N N 37 X30 C9 C5 SING N N 38 X30 C7 C6 SING N N 39 X30 C5 C6 SING N N 40 X30 C5 N1 SING N N 41 X30 C2 N1 SING N N 42 X30 C2 C1 SING N N 43 X30 N1 C3 SING N N 44 X30 C1 N SING N N 45 X30 C3 C4 SING N N 46 X30 N C4 SING N N 47 X30 N C SING N N 48 X30 C H2 SING N N 49 X30 C H1 SING N N 50 X30 C H SING N N 51 X30 C1 H4 SING N N 52 X30 C1 H3 SING N N 53 X30 C12 H20 SING N N 54 X30 C15 H21 SING N N 55 X30 C16 H22 SING N N 56 X30 C18 H24 SING N N 57 X30 C2 H5 SING N N 58 X30 C2 H6 SING N N 59 X30 C22 H25 SING N N 60 X30 C23 H26 SING N N 61 X30 C24 H27 SING N N 62 X30 C25 H28 SING N N 63 X30 C28 H30 SING N N 64 X30 C28 H31 SING N N 65 X30 C28 H29 SING N N 66 X30 C29 H32 SING N N 67 X30 C29 H33 SING N N 68 X30 C3 H8 SING N N 69 X30 C3 H7 SING N N 70 X30 C30 H36 SING N N 71 X30 C30 H35 SING N N 72 X30 C30 H37 SING N N 73 X30 C31 H311 SING N N 74 X30 C31 H313 SING N N 75 X30 C31 H312 SING N N 76 X30 C4 H9 SING N N 77 X30 C4 H10 SING N N 78 X30 C5 H11 SING N N 79 X30 C6 H13 SING N N 80 X30 C6 H12 SING N N 81 X30 C7 H15 SING N N 82 X30 C7 H14 SING N N 83 X30 C8 H17 SING N N 84 X30 C8 H16 SING N N 85 X30 C9 H18 SING N N 86 X30 C9 H19 SING N N 87 X30 N3 H23 SING N N 88 # 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 X30 SMILES ACDLabs 12.01 "N1(CCN(CC1)C6CCN(C(=O)c2ccc(c(c2)OC)Nc3nc4c(cn3)N(C(c5c(N4CC)cccc5)=O)C)CC6)C" X30 InChI InChI 1.03 "InChI=1S/C32H40N8O3/c1-5-40-26-9-7-6-8-24(26)31(42)37(3)27-21-33-32(35-29(27)40)34-25-11-10-22(20-28(25)43-4)30(41)39-14-12-23(13-15-39)38-18-16-36(2)17-19-38/h6-11,20-21,23H,5,12-19H2,1-4H3,(H,33,34,35)" X30 InChIKey InChI 1.03 GKFWANXSNUUAGB-UHFFFAOYSA-N X30 SMILES_CANONICAL CACTVS 3.385 "CCN1c2ccccc2C(=O)N(C)c3cnc(Nc4ccc(cc4OC)C(=O)N5CCC(CC5)N6CCN(C)CC6)nc13" X30 SMILES CACTVS 3.385 "CCN1c2ccccc2C(=O)N(C)c3cnc(Nc4ccc(cc4OC)C(=O)N5CCC(CC5)N6CCN(C)CC6)nc13" X30 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4OC)C(=O)N5CCC(CC5)N6CCN(CC6)C)C" X30 SMILES "OpenEye OEToolkits" 2.0.6 "CCN1c2ccccc2C(=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 X30 "SYSTEMATIC NAME" ACDLabs 12.01 "11-ethyl-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one" X30 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "11-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl-phenyl]amino]-5-methyl-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 X30 "Create component" 2017-06-15 RCSB X30 "Initial release" 2018-06-20 RCSB #