data_4K4 # _chem_comp.id 4K4 _chem_comp.name "2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-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 "C31 H38 N8 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-25 _chem_comp.pdbx_modified_date 2015-05-01 _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 570.685 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4K4 _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 4YZM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 4K4 C4 C1 C 0 1 Y N N -0.274 52.326 -13.966 -4.626 -0.029 -0.649 C4 4K4 1 4K4 C5 C2 C 0 1 Y N N 0.641 52.013 -12.952 -3.891 1.153 -0.540 C5 4K4 2 4K4 C6 C3 C 0 1 Y N N 1.996 52.364 -13.159 -2.523 1.061 -0.326 C6 4K4 3 4K4 N1 N1 N 0 1 Y N N 2.375 53.004 -14.375 -1.957 -0.136 -0.268 N1 4K4 4 4K4 N3 N2 N 0 1 Y N N 0.133 52.926 -15.119 -3.988 -1.194 -0.597 N3 4K4 5 4K4 CAU C4 C 0 1 N N N -7.418 56.952 -19.775 6.095 2.744 -0.410 CAU 4K4 6 4K4 CAS C5 C 0 1 N N N -8.947 57.088 -19.974 6.957 3.551 -1.384 CAS 4K4 7 4K4 NBL N3 N 0 1 N N N -9.255 57.184 -21.420 8.333 3.622 -0.872 NBL 4K4 8 4K4 CAB C6 C 0 1 N N N -10.698 57.177 -21.722 8.386 4.368 0.392 CAB 4K4 9 4K4 CAT C7 C 0 1 N N N -8.492 58.252 -22.138 8.904 2.277 -0.715 CAT 4K4 10 4K4 CAV C8 C 0 1 N N N -6.963 58.028 -21.979 8.042 1.471 0.259 CAV 4K4 11 4K4 NBN N4 N 0 1 N N N -6.701 56.852 -21.085 6.665 1.399 -0.252 NBN 4K4 12 4K4 CBK C9 C 0 1 N N N -5.272 56.403 -20.996 5.823 0.568 0.618 CBK 4K4 13 4K4 CAP C10 C 0 1 N N N -5.052 55.261 -20.000 4.401 0.517 0.054 CAP 4K4 14 4K4 CAR C11 C 0 1 N N N -3.565 55.096 -19.722 3.517 -0.321 0.983 CAR 4K4 15 4K4 CAO C12 C 0 1 N N N -4.714 55.931 -22.366 6.398 -0.849 0.683 CAO 4K4 16 4K4 CAQ C13 C 0 1 N N N -3.235 55.449 -22.301 5.537 -1.703 1.618 CAQ 4K4 17 4K4 NBM N5 N 0 1 N N N -2.661 55.181 -20.931 4.141 -1.639 1.166 NBM 4K4 18 4K4 CBA C14 C 0 1 N N N -1.285 55.115 -20.846 3.445 -2.768 0.924 CBA 4K4 19 4K4 OAE O1 O 0 1 N N N -0.603 55.149 -21.865 3.999 -3.848 0.984 OAE 4K4 20 4K4 CBB C15 C 0 1 Y N N -0.528 54.841 -19.691 2.011 -2.692 0.586 CBB 4K4 21 4K4 CAN C16 C 0 1 Y N N 0.495 55.687 -19.269 1.449 -3.622 -0.294 CAN 4K4 22 4K4 CBE C17 C 0 1 Y N N 1.294 55.331 -18.167 0.107 -3.548 -0.608 CBE 4K4 23 4K4 OAZ O2 O 0 1 N N N 2.306 56.135 -17.636 -0.443 -4.451 -1.463 OAZ 4K4 24 4K4 CAA C18 C 0 1 N N N 3.607 56.200 -18.186 0.427 -5.450 -1.998 CAA 4K4 25 4K4 CAI C19 C 0 1 Y N N -0.733 53.643 -19.023 1.211 -1.694 1.148 CAI 4K4 26 4K4 CAJ C20 C 0 1 Y N N 0.029 53.299 -17.916 -0.128 -1.624 0.832 CAJ 4K4 27 4K4 CBC C21 C 0 1 Y N N 1.035 54.137 -17.475 -0.686 -2.545 -0.047 CBC 4K4 28 4K4 NAY N6 N 0 1 N N N 1.835 53.853 -16.425 -2.042 -2.470 -0.365 NAY 4K4 29 4K4 C2 C22 C 0 1 Y N N 1.430 53.264 -15.311 -2.677 -1.238 -0.411 C2 4K4 30 4K4 NBP N7 N 0 1 N N N -1.583 52.022 -13.921 -6.004 -0.004 -0.800 NBP 4K4 31 4K4 CAD C23 C 0 1 N N N -2.577 53.060 -14.327 -6.632 -0.570 -1.997 CAD 4K4 32 4K4 CBH C24 C 0 1 Y N N -1.955 50.773 -13.569 -6.781 0.566 0.203 CBH 4K4 33 4K4 CAL C25 C 0 1 Y N N -2.730 50.094 -14.490 -7.734 -0.200 0.862 CAL 4K4 34 4K4 CAH C26 C 0 1 Y N N -3.121 48.787 -14.236 -8.481 0.352 1.883 CAH 4K4 35 4K4 CAG C27 C 0 1 Y N N -2.694 48.125 -13.089 -8.282 1.671 2.259 CAG 4K4 36 4K4 CAK C28 C 0 1 Y N N -1.893 48.783 -12.175 -7.351 2.448 1.607 CAK 4K4 37 4K4 CBG C29 C 0 1 Y N N -1.550 50.107 -12.433 -6.600 1.910 0.557 CBG 4K4 38 4K4 CBF C30 C 0 1 N N N -0.713 50.593 -11.450 -5.674 2.768 -0.191 CBF 4K4 39 4K4 OAF O3 O 0 1 N N N -0.892 50.083 -10.321 -6.021 3.916 -0.389 OAF 4K4 40 4K4 NBO N8 N 0 1 N N N 0.351 51.437 -11.755 -4.493 2.404 -0.669 NBO 4K4 41 4K4 CAC C31 C 0 1 N N N 1.245 51.885 -10.668 -3.742 3.421 -1.410 CAC 4K4 42 4K4 H1 H1 H 0 1 N N N 2.736 52.149 -12.403 -1.927 1.954 -0.209 H1 4K4 43 4K4 H2 H2 H 0 1 N N N -7.213 56.046 -19.186 6.073 3.246 0.558 H2 4K4 44 4K4 H3 H3 H 0 1 N N N -7.048 57.834 -19.232 5.081 2.666 -0.801 H3 4K4 45 4K4 H4 H4 H 0 1 N N N -9.303 57.995 -19.463 6.956 3.064 -2.359 H4 4K4 46 4K4 H5 H5 H 0 1 N N N -9.451 56.207 -19.550 6.552 4.558 -1.480 H5 4K4 47 4K4 H7 H7 H 0 1 N N N -11.187 56.368 -21.159 7.763 3.870 1.135 H7 4K4 48 4K4 H8 H8 H 0 1 N N N -11.138 58.143 -21.432 9.416 4.406 0.748 H8 4K4 49 4K4 H9 H9 H 0 1 N N N -10.846 57.015 -22.800 8.020 5.382 0.232 H9 4K4 50 4K4 H10 H10 H 0 1 N N N -8.760 59.233 -21.718 8.925 1.776 -1.683 H10 4K4 51 4K4 H11 H11 H 0 1 N N N -8.752 58.227 -23.206 9.918 2.356 -0.324 H11 4K4 52 4K4 H12 H12 H 0 1 N N N -6.519 57.839 -22.967 8.447 0.463 0.355 H12 4K4 53 4K4 H13 H13 H 0 1 N N N -6.508 58.927 -21.539 8.042 1.958 1.234 H13 4K4 54 4K4 H15 H15 H 0 1 N N N -4.663 57.258 -20.667 5.801 0.997 1.620 H15 4K4 55 4K4 H16 H16 H 0 1 N N N -5.576 55.491 -19.060 4.000 1.529 -0.014 H16 4K4 56 4K4 H17 H17 H 0 1 N N N -5.450 54.327 -20.423 4.419 0.066 -0.938 H17 4K4 57 4K4 H18 H18 H 0 1 N N N -3.415 54.111 -19.256 3.425 0.177 1.948 H18 4K4 58 4K4 H19 H19 H 0 1 N N N -3.263 55.885 -19.017 2.530 -0.441 0.538 H19 4K4 59 4K4 H20 H20 H 0 1 N N N -4.776 56.770 -23.075 6.397 -1.288 -0.315 H20 4K4 60 4K4 H21 H21 H 0 1 N N N -5.336 55.099 -22.727 7.419 -0.810 1.062 H21 4K4 61 4K4 H22 H22 H 0 1 N N N -3.165 54.516 -22.879 5.883 -2.736 1.591 H22 4K4 62 4K4 H23 H23 H 0 1 N N N -2.613 56.222 -22.776 5.610 -1.318 2.635 H23 4K4 63 4K4 H24 H24 H 0 1 N N N 0.675 56.617 -19.788 2.064 -4.397 -0.727 H24 4K4 64 4K4 H25 H25 H 0 1 N N N 4.220 56.897 -17.597 1.231 -4.970 -2.557 H25 4K4 65 4K4 H26 H26 H 0 1 N N N 4.065 55.200 -18.163 0.850 -6.038 -1.184 H26 4K4 66 4K4 H27 H27 H 0 1 N N N 3.548 56.553 -19.226 -0.137 -6.104 -2.663 H27 4K4 67 4K4 H28 H28 H 0 1 N N N -1.499 52.966 -19.371 1.642 -0.977 1.832 H28 4K4 68 4K4 H29 H29 H 0 1 N N N -0.165 52.372 -17.397 -0.745 -0.852 1.268 H29 4K4 69 4K4 H30 H30 H 0 1 N N N 2.800 54.105 -16.494 -2.541 -3.280 -0.554 H30 4K4 70 4K4 H31 H31 H 0 1 N N N -3.594 52.652 -14.232 -5.861 -0.965 -2.659 H31 4K4 71 4K4 H32 H32 H 0 1 N N N -2.474 53.941 -13.676 -7.309 -1.374 -1.707 H32 4K4 72 4K4 H33 H33 H 0 1 N N N -2.395 53.353 -15.372 -7.192 0.208 -2.515 H33 4K4 73 4K4 H34 H34 H 0 1 N N N -3.031 50.580 -15.406 -7.891 -1.229 0.574 H34 4K4 74 4K4 H35 H35 H 0 1 N N N -3.765 48.277 -14.937 -9.222 -0.247 2.391 H35 4K4 75 4K4 H36 H36 H 0 1 N N N -2.988 47.101 -12.914 -8.860 2.091 3.069 H36 4K4 76 4K4 H37 H37 H 0 1 N N N -1.542 48.283 -11.284 -7.201 3.475 1.907 H37 4K4 77 4K4 H38 H38 H 0 1 N N N 0.961 51.386 -9.730 -4.003 3.368 -2.467 H38 4K4 78 4K4 H39 H39 H 0 1 N N N 2.285 51.629 -10.919 -3.990 4.410 -1.023 H39 4K4 79 4K4 H40 H40 H 0 1 N N N 1.155 52.974 -10.545 -2.673 3.243 -1.290 H40 4K4 80 # # 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 4K4 CAO CAQ SING N N 1 4K4 CAO CBK SING N N 2 4K4 CAQ NBM SING N N 3 4K4 CAT CAV SING N N 4 4K4 CAT NBL SING N N 5 4K4 CAV NBN SING N N 6 4K4 OAE CBA DOUB N N 7 4K4 CAB NBL SING N N 8 4K4 NBL CAS SING N N 9 4K4 NBN CBK SING N N 10 4K4 NBN CAU SING N N 11 4K4 CBK CAP SING N N 12 4K4 NBM CBA SING N N 13 4K4 NBM CAR SING N N 14 4K4 CBA CBB SING N N 15 4K4 CAP CAR SING N N 16 4K4 CAS CAU SING N N 17 4K4 CBB CAN DOUB Y N 18 4K4 CBB CAI SING Y N 19 4K4 CAN CBE SING Y N 20 4K4 CAI CAJ DOUB Y N 21 4K4 CAA OAZ SING N N 22 4K4 CBE OAZ SING N N 23 4K4 CBE CBC DOUB Y N 24 4K4 CAJ CBC SING Y N 25 4K4 CBC NAY SING N N 26 4K4 NAY C2 SING N N 27 4K4 C2 N3 DOUB Y N 28 4K4 C2 N1 SING Y N 29 4K4 N3 C4 SING Y N 30 4K4 CAL CAH DOUB Y N 31 4K4 CAL CBH SING Y N 32 4K4 N1 C6 DOUB Y N 33 4K4 CAD NBP SING N N 34 4K4 CAH CAG SING Y N 35 4K4 C4 NBP SING N N 36 4K4 C4 C5 DOUB Y N 37 4K4 NBP CBH SING N N 38 4K4 CBH CBG DOUB Y N 39 4K4 C6 C5 SING Y N 40 4K4 CAG CAK DOUB Y N 41 4K4 C5 NBO SING N N 42 4K4 CBG CAK SING Y N 43 4K4 CBG CBF SING N N 44 4K4 NBO CBF SING N N 45 4K4 NBO CAC SING N N 46 4K4 CBF OAF DOUB N N 47 4K4 C6 H1 SING N N 48 4K4 CAU H2 SING N N 49 4K4 CAU H3 SING N N 50 4K4 CAS H4 SING N N 51 4K4 CAS H5 SING N N 52 4K4 CAB H7 SING N N 53 4K4 CAB H8 SING N N 54 4K4 CAB H9 SING N N 55 4K4 CAT H10 SING N N 56 4K4 CAT H11 SING N N 57 4K4 CAV H12 SING N N 58 4K4 CAV H13 SING N N 59 4K4 CBK H15 SING N N 60 4K4 CAP H16 SING N N 61 4K4 CAP H17 SING N N 62 4K4 CAR H18 SING N N 63 4K4 CAR H19 SING N N 64 4K4 CAO H20 SING N N 65 4K4 CAO H21 SING N N 66 4K4 CAQ H22 SING N N 67 4K4 CAQ H23 SING N N 68 4K4 CAN H24 SING N N 69 4K4 CAA H25 SING N N 70 4K4 CAA H26 SING N N 71 4K4 CAA H27 SING N N 72 4K4 CAI H28 SING N N 73 4K4 CAJ H29 SING N N 74 4K4 NAY H30 SING N N 75 4K4 CAD H31 SING N N 76 4K4 CAD H32 SING N N 77 4K4 CAD H33 SING N N 78 4K4 CAL H34 SING N N 79 4K4 CAH H35 SING N N 80 4K4 CAG H36 SING N N 81 4K4 CAK H37 SING N N 82 4K4 CAC H38 SING N N 83 4K4 CAC H39 SING N N 84 4K4 CAC H40 SING N N 85 # # 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 4K4 SMILES ACDLabs 12.01 "c23N(c1c(cccc1)C(=O)N(c2cnc(n3)Nc6c(cc(C(N5CCC(N4CCN(C)CC4)CC5)=O)cc6)OC)C)C" 4K4 InChI InChI 1.03 "InChI=1S/C31H38N8O3/c1-35-15-17-38(18-16-35)22-11-13-39(14-12-22)29(40)21-9-10-24(27(19-21)42-4)33-31-32-20-26-28(34-31)36(2)25-8-6-5-7-23(25)30(41)37(26)3/h5-10,19-20,22H,11-18H2,1-4H3,(H,32,33,34)" 4K4 InChIKey InChI 1.03 IWMCPJZTADUIFX-UHFFFAOYSA-N 4K4 SMILES_CANONICAL CACTVS 3.385 "COc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C)c3n2)C(=O)N5CCC(CC5)N6CCN(C)CC6" 4K4 SMILES CACTVS 3.385 "COc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C)c3n2)C(=O)N5CCC(CC5)N6CCN(C)CC6" 4K4 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN1CCN(CC1)C2CCN(CC2)C(=O)c3ccc(c(c3)OC)Nc4ncc5c(n4)N(c6ccccc6C(=O)N5C)C" 4K4 SMILES "OpenEye OEToolkits" 1.9.2 "CN1CCN(CC1)C2CCN(CC2)C(=O)c3ccc(c(c3)OC)Nc4ncc5c(n4)N(c6ccccc6C(=O)N5C)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 4K4 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one" 4K4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl-phenyl]amino]-5,11-dimethyl-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 4K4 "Create component" 2015-03-25 EBI 4K4 "Initial release" 2015-05-06 RCSB ##