data_FND # _chem_comp.id FND _chem_comp.name "11-[(2S)-butan-2-yl]-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 "C34 H44 N8 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-10 _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 612.765 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FND _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 6CJ1 _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 FND C11 C1 C 0 1 Y N N 0.320 10.140 -4.187 -2.392 -2.152 -0.471 C11 FND 1 FND C12 C2 C 0 1 Y N N 0.477 9.622 -5.474 -1.910 -3.007 0.525 C12 FND 2 FND C13 C3 C 0 1 Y N N 1.743 9.291 -5.946 -0.654 -2.803 1.059 C13 FND 3 FND C14 C4 C 0 1 Y N N 2.926 9.501 -5.079 0.133 -1.743 0.603 C14 FND 4 FND C15 C5 C 0 1 Y N N 2.722 10.045 -3.818 -0.347 -0.893 -0.387 C15 FND 5 FND C16 C6 C 0 1 Y N N 1.432 10.352 -3.372 -1.598 -1.097 -0.926 C16 FND 6 FND O1 O1 O 0 1 N N N 10.201 6.181 -2.129 6.986 1.969 -2.477 O1 FND 7 FND C27 C7 C 0 1 N N N 9.191 6.836 -2.362 6.189 1.629 -1.624 C27 FND 8 FND N1 N1 N 0 1 N N N 8.416 6.478 -3.377 5.336 0.667 -1.946 N1 FND 9 FND C28 C8 C 0 1 N N N 8.642 5.238 -4.104 5.462 0.099 -3.291 C28 FND 10 FND C19 C9 C 0 1 Y N N 7.328 7.223 -3.859 4.330 0.140 -1.136 C19 FND 11 FND C18 C10 C 0 1 Y N N 7.131 7.252 -5.235 3.094 -0.175 -1.683 C18 FND 12 FND N4 N2 N 0 1 Y N N 6.090 7.920 -5.747 2.162 -0.712 -0.908 N4 FND 13 FND C26 C11 C 0 1 Y N N 8.934 8.035 -1.494 6.261 2.315 -0.330 C26 FND 14 FND C25 C12 C 0 1 Y N N 10.053 8.665 -0.964 6.527 3.688 -0.285 C25 FND 15 FND C24 C13 C 0 1 Y N N 9.919 9.781 -0.149 6.629 4.332 0.928 C24 FND 16 FND C23 C14 C 0 1 Y N N 8.665 10.292 0.162 6.475 3.628 2.111 C23 FND 17 FND C22 C15 C 0 1 Y N N 7.515 9.705 -0.339 6.199 2.275 2.084 C22 FND 18 FND C21 C16 C 0 1 Y N N 7.591 8.567 -1.145 6.075 1.614 0.870 C21 FND 19 FND N2 N3 N 0 1 N N N 6.399 8.022 -1.640 5.713 0.271 0.845 N2 FND 20 FND C29 C17 C 0 1 N N S 5.233 7.724 -0.796 6.568 -0.743 1.467 C29 FND 21 FND C20 C18 C 0 1 Y N N 6.324 7.925 -3.026 4.531 -0.093 0.225 C20 FND 22 FND N3 N4 N 0 1 Y N N 5.316 8.580 -3.634 3.558 -0.653 0.936 N3 FND 23 FND C17 C19 C 0 1 Y N N 5.183 8.558 -4.971 2.397 -0.953 0.372 C17 FND 24 FND N5 N5 N 0 1 N N N 4.162 9.212 -5.580 1.402 -1.536 1.143 N5 FND 25 FND C2 C20 C 0 1 N N N -3.423 10.051 -3.773 -4.163 0.033 -0.834 C2 FND 26 FND C1 C21 C 0 1 N N N -4.323 8.887 -3.373 -5.283 0.615 0.034 C1 FND 27 FND C3 C22 C 0 1 N N N -1.797 8.175 -3.503 -5.844 -1.503 -1.933 C3 FND 28 FND C4 C23 C 0 1 N N N -2.643 7.490 -4.571 -6.946 -0.903 -1.053 C4 FND 29 FND C C24 C 0 1 N N N -4.125 7.657 -4.253 -6.604 0.554 -0.737 C FND 30 FND C31 C25 C 0 1 N N N 4.492 7.030 1.472 7.898 -1.057 -0.624 C31 FND 31 FND C32 C26 C 0 1 N N N 5.695 7.219 0.566 7.012 -1.755 0.410 C32 FND 32 FND O2 O2 O 0 1 N N N 1.927 8.772 -7.202 -0.183 -3.632 2.028 O2 FND 33 FND C5 C27 C 0 1 N N N 0.836 8.272 -7.980 -1.041 -4.695 2.446 C5 FND 34 FND C6 C28 C 0 1 N N N -1.049 10.497 -3.681 -3.734 -2.368 -1.044 C6 FND 35 FND O3 O3 O 0 1 N N N -1.237 11.634 -3.296 -4.104 -3.493 -1.319 O3 FND 36 FND N6 N6 N 0 1 N N N -2.036 9.607 -3.664 -4.550 -1.318 -1.263 N6 FND 37 FND N7 N7 N 0 1 N N N -4.622 6.471 -3.537 -7.674 1.142 0.079 N7 FND 38 FND C30 C29 C 0 1 N N N -4.396 5.249 -4.328 -8.976 1.022 -0.593 C30 FND 39 FND C33 C30 C 0 1 N N N -4.908 4.028 -3.567 -10.072 1.573 0.322 C33 FND 40 FND N8 N8 N 0 1 N N N -6.340 4.179 -3.250 -9.778 2.976 0.645 N8 FND 41 FND C35 C31 C 0 1 N N N -6.571 5.418 -2.494 -8.476 3.096 1.317 C35 FND 42 FND C36 C32 C 0 1 N N N -6.066 6.619 -3.289 -7.380 2.545 0.403 C36 FND 43 FND C37 C33 C 0 1 N N N -6.780 3.044 -2.425 -10.848 3.563 1.461 C37 FND 44 FND C7 C34 C 0 1 N N N 4.371 6.629 -1.411 5.786 -1.464 2.567 C7 FND 45 FND H1 H1 H 0 1 N N N -0.387 9.478 -6.105 -2.520 -3.826 0.877 H1 FND 46 FND H2 H2 H 0 1 N N N 3.569 10.233 -3.174 0.264 -0.074 -0.737 H2 FND 47 FND H3 H3 H 0 1 N N N 1.295 10.759 -2.381 -1.967 -0.438 -1.698 H3 FND 48 FND H4 H4 H 0 1 N N N 9.506 4.711 -3.672 6.278 0.593 -3.819 H4 FND 49 FND H5 H5 H 0 1 N N N 7.749 4.601 -4.028 5.670 -0.968 -3.217 H5 FND 50 FND H6 H6 H 0 1 N N N 8.842 5.464 -5.162 4.531 0.251 -3.838 H6 FND 51 FND H7 H7 H 0 1 N N N 7.817 6.736 -5.890 2.894 0.015 -2.727 H7 FND 52 FND H8 H8 H 0 1 N N N 11.038 8.283 -1.188 6.652 4.243 -1.203 H8 FND 53 FND H9 H9 H 0 1 N N N 10.802 10.259 0.249 6.832 5.392 0.958 H9 FND 54 FND H10 H10 H 0 1 N N N 8.586 11.158 0.803 6.570 4.139 3.058 H10 FND 55 FND H11 H11 H 0 1 N N N 6.551 10.131 -0.104 6.080 1.730 3.009 H11 FND 56 FND H12 H12 H 0 1 N N N 4.625 8.631 -0.660 7.445 -0.262 1.901 H12 FND 57 FND H13 H13 H 0 1 N N N 4.338 9.521 -6.515 1.589 -1.799 2.058 H13 FND 58 FND H14 H14 H 0 1 N N N -3.596 10.905 -3.101 -4.013 0.665 -1.710 H14 FND 59 FND H15 H15 H 0 1 N N N -3.639 10.351 -4.809 -3.241 -0.018 -0.255 H15 FND 60 FND H16 H16 H 0 1 N N N -5.371 9.210 -3.452 -5.371 0.035 0.952 H16 FND 61 FND H17 H17 H 0 1 N N N -4.101 8.613 -2.331 -5.052 1.651 0.279 H17 FND 62 FND H18 H18 H 0 1 N N N -2.106 7.845 -2.500 -6.032 -2.567 -2.079 H18 FND 63 FND H19 H19 H 0 1 N N N -0.732 7.945 -3.653 -5.833 -0.998 -2.899 H19 FND 64 FND H20 H20 H 0 1 N N N -2.396 6.419 -4.599 -7.898 -0.947 -1.582 H20 FND 65 FND H21 H21 H 0 1 N N N -2.428 7.942 -5.551 -7.018 -1.470 -0.125 H21 FND 66 FND H22 H22 H 0 1 N N N -4.684 7.790 -5.191 -6.508 1.115 -1.668 H22 FND 67 FND H23 H23 H 0 1 N N N 4.826 6.666 2.455 8.775 -0.641 -0.129 H23 FND 68 FND H24 H24 H 0 1 N N N 3.971 7.991 1.595 8.214 -1.778 -1.378 H24 FND 69 FND H25 H25 H 0 1 N N N 3.806 6.296 1.023 7.336 -0.255 -1.102 H25 FND 70 FND H26 H26 H 0 1 N N N 6.216 6.258 0.443 7.574 -2.557 0.888 H26 FND 71 FND H27 H27 H 0 1 N N N 6.381 7.953 1.015 6.135 -2.171 -0.086 H27 FND 72 FND H28 H28 H 0 1 N N N 1.212 7.907 -8.947 -1.968 -4.279 2.842 H28 FND 73 FND H29 H29 H 0 1 N N N 0.349 7.446 -7.441 -1.266 -5.337 1.595 H29 FND 74 FND H30 H30 H 0 1 N N N 0.107 9.078 -8.150 -0.545 -5.279 3.221 H30 FND 75 FND H32 H32 H 0 1 N N N -3.319 5.133 -4.519 -8.959 1.590 -1.523 H32 FND 76 FND H33 H33 H 0 1 N N N -4.931 5.331 -5.286 -9.177 -0.027 -0.811 H33 FND 77 FND H34 H34 H 0 1 N N N -4.767 3.130 -4.187 -11.035 1.511 -0.186 H34 FND 78 FND H35 H35 H 0 1 N N N -4.340 3.920 -2.631 -10.107 0.987 1.240 H35 FND 79 FND H37 H37 H 0 1 N N N -6.034 5.365 -1.535 -8.275 4.145 1.535 H37 FND 80 FND H38 H38 H 0 1 N N N -7.649 5.534 -2.305 -8.494 2.528 2.247 H38 FND 81 FND H39 H39 H 0 1 N N N -6.247 7.540 -2.716 -6.418 2.607 0.910 H39 FND 82 FND H40 H40 H 0 1 N N N -6.599 6.674 -4.249 -7.345 3.131 -0.516 H40 FND 83 FND H41 H41 H 0 1 N N N -7.848 3.155 -2.188 -10.945 3.003 2.391 H41 FND 84 FND H42 H42 H 0 1 N N N -6.623 2.106 -2.978 -10.605 4.602 1.686 H42 FND 85 FND H43 H43 H 0 1 N N N -6.198 3.021 -1.492 -11.789 3.522 0.912 H43 FND 86 FND H44 H44 H 0 1 N N N 3.509 6.430 -0.757 4.909 -1.945 2.134 H44 FND 87 FND H45 H45 H 0 1 N N N 4.014 6.955 -2.399 6.423 -2.218 3.030 H45 FND 88 FND H46 H46 H 0 1 N N N 4.967 5.711 -1.521 5.470 -0.743 3.321 H46 FND 89 # 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 FND C5 O2 SING N N 1 FND O2 C13 SING N N 2 FND C13 C12 DOUB Y N 3 FND C13 C14 SING Y N 4 FND N4 C18 DOUB Y N 5 FND N4 C17 SING Y N 6 FND N5 C14 SING N N 7 FND N5 C17 SING N N 8 FND C12 C11 SING Y N 9 FND C18 C19 SING Y N 10 FND C14 C15 DOUB Y N 11 FND C17 N3 DOUB Y N 12 FND C4 C SING N N 13 FND C4 C3 SING N N 14 FND C30 C33 SING N N 15 FND C30 N7 SING N N 16 FND C N7 SING N N 17 FND C C1 SING N N 18 FND C11 C6 SING N N 19 FND C11 C16 DOUB Y N 20 FND C28 N1 SING N N 21 FND C19 N1 SING N N 22 FND C19 C20 DOUB Y N 23 FND C15 C16 SING Y N 24 FND C2 N6 SING N N 25 FND C2 C1 SING N N 26 FND C6 N6 SING N N 27 FND C6 O3 DOUB N N 28 FND N6 C3 SING N N 29 FND N3 C20 SING Y N 30 FND C33 N8 SING N N 31 FND N7 C36 SING N N 32 FND N1 C27 SING N N 33 FND C36 C35 SING N N 34 FND N8 C35 SING N N 35 FND N8 C37 SING N N 36 FND C20 N2 SING N N 37 FND C27 O1 DOUB N N 38 FND C27 C26 SING N N 39 FND N2 C21 SING N N 40 FND N2 C29 SING N N 41 FND C26 C21 DOUB Y N 42 FND C26 C25 SING Y N 43 FND C7 C29 SING N N 44 FND C21 C22 SING Y N 45 FND C25 C24 DOUB Y N 46 FND C29 C32 SING N N 47 FND C22 C23 DOUB Y N 48 FND C24 C23 SING Y N 49 FND C32 C31 SING N N 50 FND C12 H1 SING N N 51 FND C15 H2 SING N N 52 FND C16 H3 SING N N 53 FND C28 H4 SING N N 54 FND C28 H5 SING N N 55 FND C28 H6 SING N N 56 FND C18 H7 SING N N 57 FND C25 H8 SING N N 58 FND C24 H9 SING N N 59 FND C23 H10 SING N N 60 FND C22 H11 SING N N 61 FND C29 H12 SING N N 62 FND N5 H13 SING N N 63 FND C2 H14 SING N N 64 FND C2 H15 SING N N 65 FND C1 H16 SING N N 66 FND C1 H17 SING N N 67 FND C3 H18 SING N N 68 FND C3 H19 SING N N 69 FND C4 H20 SING N N 70 FND C4 H21 SING N N 71 FND C H22 SING N N 72 FND C31 H23 SING N N 73 FND C31 H24 SING N N 74 FND C31 H25 SING N N 75 FND C32 H26 SING N N 76 FND C32 H27 SING N N 77 FND C5 H28 SING N N 78 FND C5 H29 SING N N 79 FND C5 H30 SING N N 80 FND C30 H32 SING N N 81 FND C30 H33 SING N N 82 FND C33 H34 SING N N 83 FND C33 H35 SING N N 84 FND C35 H37 SING N N 85 FND C35 H38 SING N N 86 FND C36 H39 SING N N 87 FND C36 H40 SING N N 88 FND C37 H41 SING N N 89 FND C37 H42 SING N N 90 FND C37 H43 SING N N 91 FND C7 H44 SING N N 92 FND C7 H45 SING N N 93 FND C7 H46 SING N N 94 # 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 FND SMILES ACDLabs 12.01 "c3(C(N1CCC(CC1)N2CCN(CC2)C)=O)ccc(c(c3)OC)Nc6ncc5N(C(=O)c4c(cccc4)N(C(CC)C)c5n6)C" FND InChI InChI 1.03 "InChI=1S/C34H44N8O3/c1-6-23(2)42-28-10-8-7-9-26(28)33(44)39(4)29-22-35-34(37-31(29)42)36-27-12-11-24(21-30(27)45-5)32(43)41-15-13-25(14-16-41)40-19-17-38(3)18-20-40/h7-12,21-23,25H,6,13-20H2,1-5H3,(H,35,36,37)/t23-/m0/s1" FND InChIKey InChI 1.03 ACWOMSOYIIVIRV-QHCPKHFHSA-N FND SMILES_CANONICAL CACTVS 3.385 "CC[C@H](C)N1c2ccccc2C(=O)N(C)c3cnc(Nc4ccc(cc4OC)C(=O)N5CCC(CC5)N6CCN(C)CC6)nc13" FND SMILES CACTVS 3.385 "CC[CH](C)N1c2ccccc2C(=O)N(C)c3cnc(Nc4ccc(cc4OC)C(=O)N5CCC(CC5)N6CCN(C)CC6)nc13" FND SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[C@H](C)N1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4OC)C(=O)N5CCC(CC5)N6CCN(CC6)C)C" FND SMILES "OpenEye OEToolkits" 2.0.6 "CCC(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 FND "SYSTEMATIC NAME" ACDLabs 12.01 "11-[(2S)-butan-2-yl]-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" FND "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "11-[(2~{S})-butan-2-yl]-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 FND "Create component" 2018-04-10 RCSB FND "Initial release" 2018-08-29 RCSB #