data_NQW # _chem_comp.id NQW _chem_comp.name "5-[[5-chloranyl-2-[(2~{S},6~{R})-2,6-dimethylmorpholin-4-yl]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 "C23 H31 Cl N6 O3" _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 474.984 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NQW _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 6TOL _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 NQW CL CL1 CL 0 0 N N N -28.865 11.015 13.874 -1.666 -4.649 -0.947 CL NQW 1 NQW C21 C1 C 0 1 Y N N -27.425 10.261 13.276 -2.390 -3.127 -0.533 C21 NQW 2 NQW C22 C2 C 0 1 Y N N -27.285 9.923 11.942 -3.716 -3.055 -0.151 C22 NQW 3 NQW N5 N1 N 0 1 Y N N -26.265 9.191 11.493 -4.238 -1.877 0.159 N5 NQW 4 NQW C6 C3 C 0 1 Y N N -25.386 8.790 12.420 -3.508 -0.773 0.107 C6 NQW 5 NQW N N2 N 0 1 N N N -24.384 8.006 12.017 -4.091 0.438 0.439 N NQW 6 NQW C2 C4 C 0 1 N N N -23.358 7.430 12.883 -5.502 0.259 0.811 C2 NQW 7 NQW C3 C5 C 0 1 N N N -24.309 7.476 10.657 -3.370 1.085 1.545 C3 NQW 8 NQW C4 C6 C 0 1 N N R -24.618 5.996 10.712 -3.957 2.472 1.796 C4 NQW 9 NQW C5 C7 C 0 1 N N N -24.272 5.302 9.423 -3.455 3.445 0.726 C5 NQW 10 NQW O O1 O 0 1 N N N -23.822 5.396 11.751 -5.366 2.461 1.861 O NQW 11 NQW C1 C8 C 0 1 N N S -23.935 6.040 13.035 -6.146 1.626 1.033 C1 NQW 12 NQW C C9 C 0 1 N N N -23.153 5.209 14.018 -6.431 2.287 -0.317 C NQW 13 NQW C7 C10 C 0 1 Y N N -26.443 9.794 14.161 -1.643 -1.946 -0.572 C7 NQW 14 NQW N1 N3 N 0 1 Y N N -25.434 9.053 13.725 -2.234 -0.799 -0.254 N1 NQW 15 NQW N2 N4 N 0 1 N N N -26.384 10.193 15.447 -0.308 -1.970 -0.944 N2 NQW 16 NQW C8 C11 C 0 1 Y N N -25.642 9.667 16.509 0.399 -0.771 -1.093 C8 NQW 17 NQW C13 C12 C 0 1 Y N N -25.174 8.357 16.602 -0.255 0.367 -1.550 C13 NQW 18 NQW C12 C13 C 0 1 Y N N -24.191 8.015 17.516 0.437 1.553 -1.699 C12 NQW 19 NQW C11 C14 C 0 1 Y N N -23.658 9.011 18.319 1.788 1.609 -1.393 C11 NQW 20 NQW N3 N5 N 0 1 N N N -22.654 8.997 19.275 2.737 2.631 -1.438 N3 NQW 21 NQW C14 C15 C 0 1 N N N -21.927 7.825 19.742 2.491 4.011 -1.862 C14 NQW 22 NQW C15 C16 C 0 1 N N N -22.440 10.270 19.748 3.917 2.131 -1.025 C15 NQW 23 NQW O1 O2 O 0 1 N N N -21.647 10.608 20.598 4.955 2.762 -0.945 O1 NQW 24 NQW N4 N6 N 0 1 N N N -23.321 11.083 19.066 3.775 0.829 -0.714 N4 NQW 25 NQW C10 C17 C 0 1 Y N N -24.101 10.318 18.209 2.448 0.467 -0.934 C10 NQW 26 NQW C9 C18 C 0 1 Y N N -25.116 10.654 17.334 1.750 -0.720 -0.780 C9 NQW 27 NQW C16 C19 C 0 1 N N N -23.260 12.540 19.097 4.836 -0.056 -0.227 C16 NQW 28 NQW C17 C20 C 0 1 N N N -22.241 13.069 18.094 4.881 -0.004 1.302 C17 NQW 29 NQW C18 C21 C 0 1 N N N -21.979 14.567 18.143 5.989 -0.929 1.811 C18 NQW 30 NQW O2 O3 O 0 1 N N N -21.708 14.923 19.508 5.724 -2.268 1.387 O2 NQW 31 NQW C20 C22 C 0 1 N N N -20.765 14.929 17.308 7.334 -0.472 1.245 C20 NQW 32 NQW C19 C23 C 0 1 N N N -23.197 15.350 17.683 6.034 -0.878 3.339 C19 NQW 33 NQW H1 H1 H 0 1 N N N -28.029 10.265 11.238 -4.320 -3.949 -0.105 H1 NQW 34 NQW H2 H2 H 0 1 N N N -22.370 7.416 12.400 -6.024 -0.266 0.010 H2 NQW 35 NQW H3 H3 H 0 1 N N N -23.288 7.956 13.847 -5.564 -0.329 1.727 H3 NQW 36 NQW H4 H4 H 0 1 N N N -23.298 7.631 10.252 -3.467 0.477 2.445 H4 NQW 37 NQW H5 H5 H 0 1 N N N -25.043 7.987 10.017 -2.314 1.175 1.285 H5 NQW 38 NQW H6 H6 H 0 1 N N N -25.688 5.857 10.924 -3.568 2.827 2.769 H6 NQW 39 NQW H7 H7 H 0 1 N N N -24.512 4.232 9.506 -3.765 3.095 -0.259 H7 NQW 40 NQW H8 H8 H 0 1 N N N -24.853 5.745 8.601 -3.876 4.434 0.908 H8 NQW 41 NQW H9 H9 H 0 1 N N N -23.198 5.422 9.219 -2.367 3.501 0.766 H9 NQW 42 NQW H10 H10 H 0 1 N N N -24.987 6.104 13.351 -7.121 1.459 1.529 H10 NQW 43 NQW H11 H11 H 0 1 N N N -23.213 5.667 15.016 -7.109 1.658 -0.894 H11 NQW 44 NQW H12 H12 H 0 1 N N N -23.573 4.193 14.055 -6.891 3.263 -0.155 H12 NQW 45 NQW H13 H13 H 0 1 N N N -22.101 5.159 13.700 -5.497 2.413 -0.865 H13 NQW 46 NQW H14 H14 H 0 1 N N N -26.955 10.981 15.675 0.137 -2.818 -1.101 H14 NQW 47 NQW H15 H15 H 0 1 N N N -25.584 7.598 15.952 -1.307 0.324 -1.789 H15 NQW 48 NQW H16 H16 H 0 1 N N N -23.847 6.995 17.601 -0.073 2.435 -2.055 H16 NQW 49 NQW H17 H17 H 0 1 N N N -21.192 8.128 20.502 2.200 4.610 -0.999 H17 NQW 50 NQW H18 H18 H 0 1 N N N -22.634 7.106 20.181 3.400 4.424 -2.301 H18 NQW 51 NQW H19 H19 H 0 1 N N N -21.406 7.355 18.895 1.691 4.027 -2.602 H19 NQW 52 NQW H20 H20 H 0 1 N N N -25.494 11.665 17.292 2.256 -1.604 -0.421 H20 NQW 53 NQW H21 H21 H 0 1 N N N -22.972 12.866 20.107 4.634 -1.077 -0.550 H21 NQW 54 NQW H22 H22 H 0 1 N N N -24.252 12.946 18.849 5.794 0.270 -0.630 H22 NQW 55 NQW H23 H23 H 0 1 N N N -22.602 12.822 17.085 5.083 1.017 1.625 H23 NQW 56 NQW H24 H24 H 0 1 N N N -21.287 12.553 18.278 3.922 -0.330 1.705 H24 NQW 57 NQW H25 H25 H 0 1 N N N -22.458 14.704 20.048 4.885 -2.624 1.709 H25 NQW 58 NQW H26 H26 H 0 1 N N N -19.895 14.353 17.656 7.536 0.550 1.568 H26 NQW 59 NQW H27 H27 H 0 1 N N N -20.963 14.693 16.252 8.124 -1.130 1.607 H27 NQW 60 NQW H28 H28 H 0 1 N N N -20.557 16.004 17.410 7.302 -0.508 0.156 H28 NQW 61 NQW H29 H29 H 0 1 N N N -24.065 15.074 18.299 5.075 -1.204 3.742 H29 NQW 62 NQW H30 H30 H 0 1 N N N -23.001 16.427 17.787 6.823 -1.536 3.702 H30 NQW 63 NQW H31 H31 H 0 1 N N N -23.407 15.116 16.629 6.235 0.144 3.662 H31 NQW 64 # # 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 NQW C5 C4 SING N N 1 NQW C3 C4 SING N N 2 NQW C3 N SING N N 3 NQW C4 O SING N N 4 NQW N5 C22 DOUB Y N 5 NQW N5 C6 SING Y N 6 NQW O C1 SING N N 7 NQW C22 C21 SING Y N 8 NQW N C6 SING N N 9 NQW N C2 SING N N 10 NQW C6 N1 DOUB Y N 11 NQW C2 C1 SING N N 12 NQW C1 C SING N N 13 NQW C21 CL SING N N 14 NQW C21 C7 DOUB Y N 15 NQW N1 C7 SING Y N 16 NQW C7 N2 SING N N 17 NQW N2 C8 SING N N 18 NQW C8 C13 DOUB Y N 19 NQW C8 C9 SING Y N 20 NQW C13 C12 SING Y N 21 NQW C20 C18 SING N N 22 NQW C9 C10 DOUB Y N 23 NQW C12 C11 DOUB Y N 24 NQW C19 C18 SING N N 25 NQW C17 C18 SING N N 26 NQW C17 C16 SING N N 27 NQW C18 O2 SING N N 28 NQW C10 C11 SING Y N 29 NQW C10 N4 SING N N 30 NQW C11 N3 SING N N 31 NQW N4 C16 SING N N 32 NQW N4 C15 SING N N 33 NQW N3 C14 SING N N 34 NQW N3 C15 SING N N 35 NQW C15 O1 DOUB N N 36 NQW C22 H1 SING N N 37 NQW C2 H2 SING N N 38 NQW C2 H3 SING N N 39 NQW C3 H4 SING N N 40 NQW C3 H5 SING N N 41 NQW C4 H6 SING N N 42 NQW C5 H7 SING N N 43 NQW C5 H8 SING N N 44 NQW C5 H9 SING N N 45 NQW C1 H10 SING N N 46 NQW C H11 SING N N 47 NQW C H12 SING N N 48 NQW C H13 SING N N 49 NQW N2 H14 SING N N 50 NQW C13 H15 SING N N 51 NQW C12 H16 SING N N 52 NQW C14 H17 SING N N 53 NQW C14 H18 SING N N 54 NQW C14 H19 SING N N 55 NQW C9 H20 SING N N 56 NQW C16 H21 SING N N 57 NQW C16 H22 SING N N 58 NQW C17 H23 SING N N 59 NQW C17 H24 SING N N 60 NQW O2 H25 SING N N 61 NQW C20 H26 SING N N 62 NQW C20 H27 SING N N 63 NQW C20 H28 SING N N 64 NQW C19 H29 SING N N 65 NQW C19 H30 SING N N 66 NQW C19 H31 SING N N 67 # # 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 NQW InChI InChI 1.03 "InChI=1S/C23H31ClN6O3/c1-14-12-29(13-15(2)33-14)21-25-11-17(24)20(27-21)26-16-6-7-18-19(10-16)30(22(31)28(18)5)9-8-23(3,4)32/h6-7,10-11,14-15,32H,8-9,12-13H2,1-5H3,(H,25,26,27)/t14-,15+" NQW InChIKey InChI 1.03 JPAZTMKUVSFPAZ-GASCZTMLSA-N NQW SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CN(C[C@H](C)O1)c2ncc(Cl)c(Nc3ccc4N(C)C(=O)N(CCC(C)(C)O)c4c3)n2" NQW SMILES CACTVS 3.385 "C[CH]1CN(C[CH](C)O1)c2ncc(Cl)c(Nc3ccc4N(C)C(=O)N(CCC(C)(C)O)c4c3)n2" NQW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1CN(C[C@@H](O1)C)c2ncc(c(n2)Nc3ccc4c(c3)N(C(=O)N4C)CCC(C)(C)O)Cl" NQW SMILES "OpenEye OEToolkits" 2.0.7 "CC1CN(CC(O1)C)c2ncc(c(n2)Nc3ccc4c(c3)N(C(=O)N4C)CCC(C)(C)O)Cl" # _pdbx_chem_comp_identifier.comp_id NQW _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-[[5-chloranyl-2-[(2~{S},6~{R})-2,6-dimethylmorpholin-4-yl]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 NQW "Create component" 2019-12-11 PDBE NQW "Initial release" 2020-04-22 RCSB ##