data_NQZ # _chem_comp.id NQZ _chem_comp.name "5-[[2-[(3~{S},5~{R})-4,4-bis(fluoranyl)-3,5-dimethyl-piperidin-1-yl]-5-chloranyl-pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H31 Cl F2 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-12-11 _chem_comp.pdbx_modified_date 2020-04-17 _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 508.992 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NQZ _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 6TOM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 NQZ CL CL1 CL 0 0 N N N -28.837 11.177 13.782 -0.750 -5.044 -0.661 CL NQZ 1 NQZ C22 C1 C 0 1 Y N N -27.403 10.431 13.172 -1.636 -3.567 -0.444 C22 NQZ 2 NQZ C23 C2 C 0 1 Y N N -27.289 10.071 11.840 -2.984 -3.589 -0.138 C23 NQZ 3 NQZ N5 N1 N 0 1 Y N N -26.279 9.319 11.379 -3.632 -2.444 0.021 N5 NQZ 4 NQZ C7 C3 C 0 1 Y N N -25.376 8.923 12.296 -3.006 -1.284 -0.110 C7 NQZ 5 NQZ N N2 N 0 1 N N N -24.531 7.942 11.937 -3.718 -0.110 0.065 N NQZ 6 NQZ C2 C4 C 0 1 N N N -23.616 7.266 12.856 -5.124 -0.389 0.382 C2 NQZ 7 NQZ C3 C5 C 0 1 N N N -24.539 7.286 10.630 -3.124 0.715 1.124 C3 NQZ 8 NQZ C4 C6 C 0 1 N N R -25.045 5.856 10.742 -3.799 2.080 1.163 C4 NQZ 9 NQZ C5 C7 C 0 1 N N N -24.900 5.139 9.401 -3.370 2.917 -0.042 C5 NQZ 10 NQZ C6 C8 C 0 1 N N N -24.257 5.100 11.882 -5.314 1.977 1.255 C6 NQZ 11 NQZ F F1 F 0 1 N N N -23.016 4.778 11.421 -5.873 3.224 0.912 F NQZ 12 NQZ F1 F2 F 0 1 N N N -24.861 3.904 12.136 -5.667 1.709 2.592 F1 NQZ 13 NQZ C1 C9 C 0 1 N N S -24.151 5.893 13.219 -5.926 0.907 0.365 C1 NQZ 14 NQZ C C10 C 0 1 N N N -23.225 5.213 14.224 -6.095 1.405 -1.071 C NQZ 15 NQZ C8 C11 C 0 1 Y N N -26.397 9.993 14.042 -1.003 -2.328 -0.570 C8 NQZ 16 NQZ N1 N3 N 0 1 Y N N -25.373 9.258 13.597 -1.716 -1.219 -0.402 N1 NQZ 17 NQZ N2 N4 N 0 1 N N N -26.485 10.277 15.366 0.349 -2.257 -0.870 N2 NQZ 18 NQZ C9 C12 C 0 1 Y N N -25.600 9.895 16.382 0.949 -1.014 -1.108 C9 NQZ 19 NQZ C14 C13 C 0 1 Y N N -25.354 8.547 16.631 0.220 0.004 -1.713 C14 NQZ 20 NQZ C13 C14 C 0 1 Y N N -24.391 8.158 17.546 0.805 1.231 -1.950 C13 NQZ 21 NQZ C12 C15 C 0 1 Y N N -23.697 9.144 18.231 2.125 1.451 -1.584 C12 NQZ 22 NQZ N3 N5 N 0 1 N N N -22.690 9.077 19.186 2.975 2.552 -1.689 N3 NQZ 23 NQZ C15 C16 C 0 1 N N N -22.068 7.862 19.697 2.627 3.853 -2.266 C15 NQZ 24 NQZ C16 C17 C 0 1 N N N -22.343 10.345 19.590 4.169 2.215 -1.168 C16 NQZ 25 NQZ O O1 O 0 1 N N N -21.500 10.645 20.411 5.137 2.950 -1.102 O NQZ 26 NQZ N4 N6 N 0 1 N N N -23.143 11.209 18.871 4.131 0.943 -0.730 N4 NQZ 27 NQZ C11 C18 C 0 1 Y N N -23.986 10.485 18.030 2.860 0.431 -0.976 C11 NQZ 28 NQZ C10 C19 C 0 1 Y N N -24.946 10.879 17.116 2.267 -0.799 -0.734 C10 NQZ 29 NQZ C17 C20 C 0 1 N N N -23.063 12.668 18.974 5.239 0.219 -0.101 C17 NQZ 30 NQZ C18 C21 C 0 1 N N N -22.140 13.280 17.927 5.188 0.426 1.414 C18 NQZ 31 NQZ C19 C22 C 0 1 N N N -22.197 14.807 17.922 6.345 -0.329 2.071 C19 NQZ 32 NQZ O1 O2 O 0 1 N N N -21.927 15.280 19.250 6.232 -1.723 1.777 O1 NQZ 33 NQZ C21 C23 C 0 1 N N N -21.134 15.387 17.008 7.674 0.201 1.529 C21 NQZ 34 NQZ C20 C24 C 0 1 N N N -23.574 15.311 17.535 6.294 -0.123 3.587 C20 NQZ 35 NQZ H1 H1 H 0 1 N N N -28.043 10.409 11.145 -3.503 -4.530 -0.030 H1 NQZ 36 NQZ H2 H2 H 0 1 N N N -22.633 7.156 12.374 -5.530 -1.082 -0.358 H2 NQZ 37 NQZ H3 H3 H 0 1 N N N -23.511 7.868 13.771 -5.187 -0.847 1.371 H3 NQZ 38 NQZ H4 H4 H 0 1 N N N -23.516 7.275 10.227 -3.252 0.213 2.086 H4 NQZ 39 NQZ H5 H5 H 0 1 N N N -25.196 7.848 9.949 -2.057 0.838 0.928 H5 NQZ 40 NQZ H6 H6 H 0 1 N N N -26.110 5.877 11.018 -3.441 2.604 2.070 H6 NQZ 41 NQZ H7 H7 H 0 1 N N N -25.269 4.107 9.495 -3.655 2.404 -0.961 H7 NQZ 42 NQZ H8 H8 H 0 1 N N N -25.486 5.670 8.636 -3.860 3.890 -0.002 H8 NQZ 43 NQZ H9 H9 H 0 1 N N N -23.840 5.124 9.106 -2.289 3.053 -0.023 H9 NQZ 44 NQZ H10 H10 H 0 1 N N N -25.155 5.993 13.657 -6.937 0.680 0.755 H10 NQZ 45 NQZ H11 H11 H 0 1 N N N -23.184 5.809 15.147 -6.622 0.652 -1.657 H11 NQZ 46 NQZ H12 H12 H 0 1 N N N -23.608 4.208 14.454 -6.670 2.331 -1.069 H12 NQZ 47 NQZ H13 H13 H 0 1 N N N -22.215 5.131 13.795 -5.114 1.587 -1.510 H13 NQZ 48 NQZ H14 H14 H 0 1 N N N -27.274 10.823 15.649 0.880 -3.067 -0.915 H14 NQZ 49 NQZ H15 H15 H 0 1 N N N -25.922 7.795 16.103 -0.808 -0.167 -1.998 H15 NQZ 50 NQZ H16 H16 H 0 1 N N N -24.185 7.113 17.722 0.237 2.019 -2.421 H16 NQZ 51 NQZ H17 H17 H 0 1 N N N -21.304 8.126 20.443 2.230 4.502 -1.486 H17 NQZ 52 NQZ H18 H18 H 0 1 N N N -22.834 7.227 20.166 3.517 4.308 -2.700 H18 NQZ 53 NQZ H19 H19 H 0 1 N N N -21.597 7.315 18.867 1.874 3.716 -3.043 H19 NQZ 54 NQZ H20 H20 H 0 1 N N N -25.182 11.924 16.976 2.832 -1.588 -0.260 H20 NQZ 55 NQZ H21 H21 H 0 1 N N N -22.685 12.930 19.973 5.153 -0.844 -0.326 H21 NQZ 56 NQZ H22 H22 H 0 1 N N N -24.072 13.086 18.842 6.186 0.597 -0.487 H22 NQZ 57 NQZ H23 H23 H 0 1 N N N -22.439 12.912 16.934 5.274 1.489 1.639 H23 NQZ 58 NQZ H24 H24 H 0 1 N N N -21.107 12.966 18.139 4.241 0.048 1.801 H24 NQZ 59 NQZ H25 H25 H 0 1 N N N -22.578 14.933 19.849 5.412 -2.127 2.092 H25 NQZ 60 NQZ H26 H26 H 0 1 N N N -20.146 15.008 17.307 7.760 1.264 1.754 H26 NQZ 61 NQZ H27 H27 H 0 1 N N N -21.341 15.090 15.970 8.498 -0.337 1.997 H27 NQZ 62 NQZ H28 H28 H 0 1 N N N -21.144 16.484 17.084 7.710 0.054 0.450 H28 NQZ 63 NQZ H29 H29 H 0 1 N N N -24.327 14.878 18.210 5.347 -0.501 3.973 H29 NQZ 64 NQZ H30 H30 H 0 1 N N N -23.598 16.408 17.614 7.118 -0.661 4.055 H30 NQZ 65 NQZ H31 H31 H 0 1 N N N -23.796 15.013 16.500 6.380 0.940 3.811 H31 NQZ 66 # # 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 NQZ C5 C4 SING N N 1 NQZ C3 C4 SING N N 2 NQZ C3 N SING N N 3 NQZ C4 C6 SING N N 4 NQZ N5 C23 DOUB Y N 5 NQZ N5 C7 SING Y N 6 NQZ F C6 SING N N 7 NQZ C23 C22 SING Y N 8 NQZ C6 F1 SING N N 9 NQZ C6 C1 SING N N 10 NQZ N C7 SING N N 11 NQZ N C2 SING N N 12 NQZ C7 N1 DOUB Y N 13 NQZ C2 C1 SING N N 14 NQZ C22 CL SING N N 15 NQZ C22 C8 DOUB Y N 16 NQZ C1 C SING N N 17 NQZ N1 C8 SING Y N 18 NQZ C8 N2 SING N N 19 NQZ N2 C9 SING N N 20 NQZ C9 C14 DOUB Y N 21 NQZ C9 C10 SING Y N 22 NQZ C14 C13 SING Y N 23 NQZ C21 C19 SING N N 24 NQZ C10 C11 DOUB Y N 25 NQZ C20 C19 SING N N 26 NQZ C13 C12 DOUB Y N 27 NQZ C19 C18 SING N N 28 NQZ C19 O1 SING N N 29 NQZ C18 C17 SING N N 30 NQZ C11 C12 SING Y N 31 NQZ C11 N4 SING N N 32 NQZ C12 N3 SING N N 33 NQZ N4 C17 SING N N 34 NQZ N4 C16 SING N N 35 NQZ N3 C16 SING N N 36 NQZ N3 C15 SING N N 37 NQZ C16 O DOUB N N 38 NQZ C23 H1 SING N N 39 NQZ C2 H2 SING N N 40 NQZ C2 H3 SING N N 41 NQZ C3 H4 SING N N 42 NQZ C3 H5 SING N N 43 NQZ C4 H6 SING N N 44 NQZ C5 H7 SING N N 45 NQZ C5 H8 SING N N 46 NQZ C5 H9 SING N N 47 NQZ C1 H10 SING N N 48 NQZ C H11 SING N N 49 NQZ C H12 SING N N 50 NQZ C H13 SING N N 51 NQZ N2 H14 SING N N 52 NQZ C14 H15 SING N N 53 NQZ C13 H16 SING N N 54 NQZ C15 H17 SING N N 55 NQZ C15 H18 SING N N 56 NQZ C15 H19 SING N N 57 NQZ C10 H20 SING N N 58 NQZ C17 H21 SING N N 59 NQZ C17 H22 SING N N 60 NQZ C18 H23 SING N N 61 NQZ C18 H24 SING N N 62 NQZ O1 H25 SING N N 63 NQZ C21 H26 SING N N 64 NQZ C21 H27 SING N N 65 NQZ C21 H28 SING N N 66 NQZ C20 H29 SING N N 67 NQZ C20 H30 SING N N 68 NQZ C20 H31 SING N N 69 # # 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 NQZ InChI InChI 1.03 "InChI=1S/C24H31ClF2N6O2/c1-14-12-32(13-15(2)24(14,26)27)21-28-11-17(25)20(30-21)29-16-6-7-18-19(10-16)33(22(34)31(18)5)9-8-23(3,4)35/h6-7,10-11,14-15,35H,8-9,12-13H2,1-5H3,(H,28,29,30)/t14-,15+" NQZ InChIKey InChI 1.03 VFNPUAOAEFMXQI-GASCZTMLSA-N NQZ SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CN(C[C@H](C)C1(F)F)c2ncc(Cl)c(Nc3ccc4N(C)C(=O)N(CCC(C)(C)O)c4c3)n2" NQZ SMILES CACTVS 3.385 "C[CH]1CN(C[CH](C)C1(F)F)c2ncc(Cl)c(Nc3ccc4N(C)C(=O)N(CCC(C)(C)O)c4c3)n2" NQZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1CN(C[C@@H](C1(F)F)C)c2ncc(c(n2)Nc3ccc4c(c3)N(C(=O)N4C)CCC(C)(C)O)Cl" NQZ SMILES "OpenEye OEToolkits" 2.0.7 "CC1CN(CC(C1(F)F)C)c2ncc(c(n2)Nc3ccc4c(c3)N(C(=O)N4C)CCC(C)(C)O)Cl" # _pdbx_chem_comp_identifier.comp_id NQZ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "5-[[2-[(3~{S},5~{R})-4,4-bis(fluoranyl)-3,5-dimethyl-piperidin-1-yl]-5-chloranyl-pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-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 NQZ "Create component" 2019-12-11 PDBE NQZ "Initial release" 2020-04-22 RCSB ##