data_9JO # _chem_comp.id 9JO _chem_comp.name "N-{trans-4-[3-(2-chlorophenyl)-7-{[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]cyclohexyl}propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H41 Cl N8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-11 _chem_comp.pdbx_modified_date 2019-06-07 _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 617.184 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9JO _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 5ZTO _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 9JO C4 C1 C 0 1 Y N N 0.875 53.939 -24.294 -0.785 0.482 -0.257 C4 9JO 1 9JO C5 C2 C 0 1 Y N N 1.571 54.847 -25.034 -0.235 1.747 -0.476 C5 9JO 2 9JO C6 C3 C 0 1 Y N N 2.304 55.804 -24.407 1.127 1.885 -0.583 C6 9JO 3 9JO N1 N1 N 0 1 Y N N 2.326 55.795 -23.065 1.887 0.801 -0.474 N1 9JO 4 9JO N3 N2 N 0 1 Y N N 0.941 53.964 -22.982 0.034 -0.557 -0.156 N3 9JO 5 9JO C2 C4 C 0 1 Y N N 1.659 54.893 -22.387 1.345 -0.389 -0.265 C2 9JO 6 9JO CAA C5 C 0 1 N N N -2.763 48.386 -26.104 -8.608 -6.003 -0.312 CAA 9JO 7 9JO CAB C6 C 0 1 N N N 1.728 53.453 -16.787 6.639 -3.137 -1.395 CAB 9JO 8 9JO CAC C7 C 0 1 N N N -0.034 48.334 -14.706 11.601 0.638 0.588 CAC 9JO 9 9JO CAG C8 C 0 1 Y N N 0.781 53.232 -30.985 -5.420 5.703 -0.725 CAG 9JO 10 9JO CAH C9 C 0 1 Y N N -0.335 53.598 -30.281 -5.030 5.022 -1.864 CAH 9JO 11 9JO CAI C10 C 0 1 Y N N 1.957 53.015 -30.322 -4.881 5.368 0.503 CAI 9JO 12 9JO CAJ C11 C 0 1 Y N N -0.287 53.746 -28.922 -4.100 4.004 -1.778 CAJ 9JO 13 9JO CAK C12 C 0 1 Y N N 0.579 53.008 -20.681 4.126 -0.216 0.469 CAK 9JO 14 9JO CAL C13 C 0 1 Y N N 0.196 52.063 -19.745 5.497 -0.052 0.480 CAL 9JO 15 9JO CAN C14 C 0 1 Y N N 1.719 54.216 -18.999 4.381 -2.274 -0.750 CAN 9JO 16 9JO CAO C15 C 0 1 N N N -1.991 47.213 -25.519 -7.269 -5.864 0.414 CAO 9JO 17 9JO CAP C16 C 0 1 N N N -0.432 49.887 -23.154 -4.211 -2.777 -0.828 CAP 9JO 18 9JO CAQ C17 C 0 1 N N N -2.501 50.548 -23.901 -4.043 -2.420 1.639 CAQ 9JO 19 9JO CAR C18 C 0 1 N N N 0.293 50.818 -23.987 -3.643 -1.378 -1.070 CAR 9JO 20 9JO CAS C19 C 0 1 N N N -1.861 51.690 -24.633 -3.474 -1.020 1.397 CAS 9JO 21 9JO CAT C20 C 0 1 N N N -0.925 49.341 -16.657 9.759 -0.803 1.216 CAT 9JO 22 9JO CAU C21 C 0 1 N N N 1.203 49.923 -15.849 9.614 0.540 -0.792 CAU 9JO 23 9JO CAV C22 C 0 1 N N N -0.912 50.498 -17.603 8.233 -0.909 1.256 CAV 9JO 24 9JO CAW C23 C 0 1 N N N 1.130 51.284 -16.331 8.087 0.434 -0.753 CAW 9JO 25 9JO CAX C24 C 0 1 N N N 1.561 54.845 -26.392 -1.175 2.923 -0.589 CAX 9JO 26 9JO CBC C25 C 0 1 N N N -2.241 47.135 -24.035 -6.709 -4.485 0.177 CBC 9JO 27 9JO CBD C26 C 0 1 N N N 0.243 52.841 -26.172 -3.009 1.365 -0.245 CBD 9JO 28 9JO CBE C27 C 0 1 Y N N 1.343 53.289 -18.080 5.752 -2.110 -0.739 CBE 9JO 29 9JO CBF C28 C 0 1 Y N N 1.997 53.164 -28.968 -3.950 4.351 0.597 CBF 9JO 30 9JO CBG C29 C 0 1 Y N N 1.343 54.072 -20.293 3.564 -1.327 -0.146 CBG 9JO 31 9JO CBJ C30 C 0 1 Y N N 0.589 52.213 -18.438 6.314 -0.999 -0.124 CBJ 9JO 32 9JO CBK C31 C 0 1 Y N N 0.876 53.526 -28.258 -3.556 3.665 -0.546 CBK 9JO 33 9JO CBM C32 C 0 1 N N N -1.534 49.450 -23.966 -4.984 -2.793 0.492 CBM 9JO 34 9JO CBN C33 C 0 1 N N N -0.499 52.022 -24.055 -2.701 -1.005 0.077 CBN 9JO 35 9JO NBA N3 N 0 1 N N N 1.744 55.004 -21.095 2.173 -1.493 -0.156 NBA 9JO 36 9JO NBB N4 N 0 1 N N N -2.024 48.240 -23.348 -5.528 -4.134 0.723 NBB 9JO 37 9JO NBO N5 N 0 1 N N N -0.135 49.573 -15.460 10.143 0.463 0.577 NBO 9JO 38 9JO NBP N6 N 0 1 N N N 0.266 51.348 -17.489 7.704 -0.832 -0.113 NBP 9JO 39 9JO NBQ N7 N 0 1 N N N 0.882 53.688 -26.946 -2.614 2.634 -0.455 NBQ 9JO 40 9JO NBR N8 N 0 1 N N N 0.196 52.988 -24.873 -2.157 0.336 -0.154 NBR 9JO 41 9JO OAD O1 O 0 1 N N N -2.637 46.103 -23.527 -7.321 -3.691 -0.507 OAD 9JO 42 9JO OAE O2 O 0 1 N N N -0.330 51.906 -26.671 -4.200 1.140 -0.142 OAE 9JO 43 9JO CL1 CL1 CL 0 0 N N N 3.320 52.905 -28.294 -3.273 3.931 2.139 CL1 9JO 44 9JO H1 H1 H 0 1 N N N 2.850 56.547 -24.969 1.571 2.855 -0.754 H1 9JO 45 9JO H2 H2 H 0 1 N N N -2.580 48.442 -27.187 -9.307 -5.256 0.068 H2 9JO 46 9JO H3 H3 H 0 1 N N N -3.838 48.245 -25.921 -8.460 -5.850 -1.381 H3 9JO 47 9JO H4 H4 H 0 1 N N N -2.429 49.319 -25.627 -9.014 -7.000 -0.140 H4 9JO 48 9JO H5 H5 H 0 1 N N N 0.968 54.038 -16.249 6.875 -2.818 -2.410 H5 9JO 49 9JO H6 H6 H 0 1 N N N 1.839 52.468 -16.310 7.561 -3.239 -0.823 H6 9JO 50 9JO H7 H7 H 0 1 N N N 2.690 53.986 -16.756 6.122 -4.096 -1.426 H7 9JO 51 9JO H8 H8 H 0 1 N N N 0.563 48.504 -13.798 12.070 -0.184 0.046 H8 9JO 52 9JO H9 H9 H 0 1 N N N -1.041 47.994 -14.423 11.858 1.583 0.109 H9 9JO 53 9JO H10 H10 H 0 1 N N N 0.452 47.566 -15.326 11.959 0.644 1.618 H10 9JO 54 9JO H11 H11 H 0 1 N N N 0.733 53.115 -32.058 -6.144 6.501 -0.796 H11 9JO 55 9JO H12 H12 H 0 1 N N N -1.263 53.772 -30.805 -5.453 5.286 -2.822 H12 9JO 56 9JO H13 H13 H 0 1 N N N 2.845 52.728 -30.866 -5.188 5.902 1.391 H13 9JO 57 9JO H14 H14 H 0 1 N N N -1.173 54.038 -28.378 -3.796 3.473 -2.667 H14 9JO 58 9JO H15 H15 H 0 1 N N N 0.276 52.905 -21.712 3.490 0.518 0.942 H15 9JO 59 9JO H16 H16 H 0 1 N N N -0.406 51.216 -20.040 5.934 0.812 0.958 H16 9JO 60 9JO H17 H17 H 0 1 N N N 2.316 55.065 -18.699 3.945 -3.138 -1.228 H17 9JO 61 9JO H18 H18 H 0 1 N N N -2.325 46.280 -25.996 -7.418 -6.016 1.483 H18 9JO 62 9JO H19 H19 H 0 1 N N N -0.916 47.354 -25.702 -6.571 -6.610 0.035 H19 9JO 63 9JO H20 H20 H 0 1 N N N 0.207 49.036 -22.877 -4.882 -3.043 -1.645 H20 9JO 64 9JO H21 H21 H 0 1 N N N -0.795 50.384 -22.243 -3.395 -3.498 -0.780 H21 9JO 65 9JO H22 H22 H 0 1 N N N -2.699 50.825 -22.855 -3.226 -3.141 1.687 H22 9JO 66 9JO H23 H23 H 0 1 N N N -3.444 50.259 -24.388 -4.593 -2.432 2.579 H23 9JO 67 9JO H24 H24 H 0 1 N N N 0.430 50.398 -24.994 -3.092 -1.366 -2.010 H24 9JO 68 9JO H25 H25 H 0 1 N N N 1.276 51.036 -23.544 -4.459 -0.657 -1.118 H25 9JO 69 9JO H26 H26 H 0 1 N N N -2.509 52.575 -24.553 -4.291 -0.300 1.349 H26 9JO 70 9JO H27 H27 H 0 1 N N N -1.744 51.416 -25.692 -2.803 -0.755 2.214 H27 9JO 71 9JO H28 H28 H 0 1 N N N -1.965 49.146 -16.357 10.152 -0.831 2.233 H28 9JO 72 9JO H29 H29 H 0 1 N N N -0.522 48.459 -17.177 10.168 -1.637 0.646 H29 9JO 73 9JO H30 H30 H 0 1 N N N 1.558 49.253 -16.646 10.020 -0.278 -1.386 H30 9JO 74 9JO H31 H31 H 0 1 N N N 1.882 49.858 -14.986 9.901 1.492 -1.240 H31 9JO 75 9JO H32 H32 H 0 1 N N N -1.802 51.114 -17.407 7.946 -1.861 1.703 H32 9JO 76 9JO H33 H33 H 0 1 N N N -0.956 50.105 -18.629 7.826 -0.090 1.849 H33 9JO 77 9JO H34 H34 H 0 1 N N N 2.138 51.628 -16.608 7.679 1.268 -0.182 H34 9JO 78 9JO H35 H35 H 0 1 N N N 0.727 51.931 -15.538 7.695 0.462 -1.769 H35 9JO 79 9JO H36 H36 H 0 1 N N N 2.601 54.848 -26.751 -0.903 3.646 0.180 H36 9JO 80 9JO H37 H37 H 0 1 N N N 1.049 55.754 -26.741 -1.014 3.391 -1.560 H37 9JO 81 9JO H38 H38 H 0 1 N N N -1.218 49.267 -25.004 -5.801 -2.073 0.444 H38 9JO 82 9JO H39 H39 H 0 1 N N N -0.638 52.429 -23.043 -1.885 -1.725 0.126 H39 9JO 83 9JO H40 H40 H 0 1 N N N 2.133 55.840 -20.707 1.791 -2.382 -0.088 H40 9JO 84 9JO H41 H41 H 0 1 N N N -2.205 48.240 -22.365 -5.039 -4.768 1.269 H41 9JO 85 # # 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 9JO CAG CAI DOUB Y N 1 9JO CAG CAH SING Y N 2 9JO CAI CBF SING Y N 3 9JO CAH CAJ DOUB Y N 4 9JO CBF CL1 SING N N 5 9JO CBF CBK DOUB Y N 6 9JO CAJ CBK SING Y N 7 9JO CBK NBQ SING N N 8 9JO NBQ CAX SING N N 9 9JO NBQ CBD SING N N 10 9JO OAE CBD DOUB N N 11 9JO CAX C5 SING N N 12 9JO CBD NBR SING N N 13 9JO CAA CAO SING N N 14 9JO CAO CBC SING N N 15 9JO C5 C6 DOUB Y N 16 9JO C5 C4 SING Y N 17 9JO NBR C4 SING N N 18 9JO NBR CBN SING N N 19 9JO CAS CBN SING N N 20 9JO CAS CAQ SING N N 21 9JO C6 N1 SING Y N 22 9JO C4 N3 DOUB Y N 23 9JO CBN CAR SING N N 24 9JO CBC OAD DOUB N N 25 9JO CBC NBB SING N N 26 9JO CAR CAP SING N N 27 9JO CBM CAQ SING N N 28 9JO CBM NBB SING N N 29 9JO CBM CAP SING N N 30 9JO N1 C2 DOUB Y N 31 9JO N3 C2 SING Y N 32 9JO C2 NBA SING N N 33 9JO NBA CBG SING N N 34 9JO CAK CBG DOUB Y N 35 9JO CAK CAL SING Y N 36 9JO CBG CAN SING Y N 37 9JO CAL CBJ DOUB Y N 38 9JO CAN CBE DOUB Y N 39 9JO CBJ CBE SING Y N 40 9JO CBJ NBP SING N N 41 9JO CBE CAB SING N N 42 9JO CAV NBP SING N N 43 9JO CAV CAT SING N N 44 9JO NBP CAW SING N N 45 9JO CAT NBO SING N N 46 9JO CAW CAU SING N N 47 9JO CAU NBO SING N N 48 9JO NBO CAC SING N N 49 9JO C6 H1 SING N N 50 9JO CAA H2 SING N N 51 9JO CAA H3 SING N N 52 9JO CAA H4 SING N N 53 9JO CAB H5 SING N N 54 9JO CAB H6 SING N N 55 9JO CAB H7 SING N N 56 9JO CAC H8 SING N N 57 9JO CAC H9 SING N N 58 9JO CAC H10 SING N N 59 9JO CAG H11 SING N N 60 9JO CAH H12 SING N N 61 9JO CAI H13 SING N N 62 9JO CAJ H14 SING N N 63 9JO CAK H15 SING N N 64 9JO CAL H16 SING N N 65 9JO CAN H17 SING N N 66 9JO CAO H18 SING N N 67 9JO CAO H19 SING N N 68 9JO CAP H20 SING N N 69 9JO CAP H21 SING N N 70 9JO CAQ H22 SING N N 71 9JO CAQ H23 SING N N 72 9JO CAR H24 SING N N 73 9JO CAR H25 SING N N 74 9JO CAS H26 SING N N 75 9JO CAS H27 SING N N 76 9JO CAT H28 SING N N 77 9JO CAT H29 SING N N 78 9JO CAU H30 SING N N 79 9JO CAU H31 SING N N 80 9JO CAV H32 SING N N 81 9JO CAV H33 SING N N 82 9JO CAW H34 SING N N 83 9JO CAW H35 SING N N 84 9JO CAX H36 SING N N 85 9JO CAX H37 SING N N 86 9JO CBM H38 SING N N 87 9JO CBN H39 SING N N 88 9JO NBA H40 SING N N 89 9JO NBB H41 SING N N 90 # # 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 9JO SMILES ACDLabs 12.01 "c12nc(ncc1CN(C(N2C3CCC(CC3)NC(CC)=O)=O)c4ccccc4Cl)Nc5ccc(c(C)c5)N6CCN(C)CC6" 9JO InChI InChI 1.03 "InChI=1S/C33H41ClN8O2/c1-4-30(43)36-24-9-12-26(13-10-24)42-31-23(21-41(33(42)44)29-8-6-5-7-27(29)34)20-35-32(38-31)37-25-11-14-28(22(2)19-25)40-17-15-39(3)16-18-40/h5-8,11,14,19-20,24,26H,4,9-10,12-13,15-18,21H2,1-3H3,(H,36,43)(H,35,37,38)/t24-,26-" 9JO InChIKey InChI 1.03 WVLWGBZNXIVAKC-YOCNBXQISA-N 9JO SMILES_CANONICAL CACTVS 3.385 "CCC(=O)N[C@@H]1CC[C@H](CC1)N2C(=O)N(Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc23)c6ccccc6Cl" 9JO SMILES CACTVS 3.385 "CCC(=O)N[CH]1CC[CH](CC1)N2C(=O)N(Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc23)c6ccccc6Cl" 9JO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)NC1CCC(CC1)N2c3c(cnc(n3)Nc4ccc(c(c4)C)N5CCN(CC5)C)CN(C2=O)c6ccccc6Cl" 9JO SMILES "OpenEye OEToolkits" 2.0.6 "CCC(=O)NC1CCC(CC1)N2c3c(cnc(n3)Nc4ccc(c(c4)C)N5CCN(CC5)C)CN(C2=O)c6ccccc6Cl" # # 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 9JO "SYSTEMATIC NAME" ACDLabs 12.01 "N-{trans-4-[3-(2-chlorophenyl)-7-{[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]cyclohexyl}propanamide" 9JO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-[3-(2-chlorophenyl)-7-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-2-oxidanylidene-4~{H}-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9JO "Create component" 2018-05-11 PDBJ 9JO "Initial release" 2019-06-12 RCSB ##