data_NR5 # _chem_comp.id NR5 _chem_comp.name "5-[[5-chloranyl-2-(2,2,6,6-tetramethylmorpholin-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 "C25 H35 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 503.037 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NR5 _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 6TON _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 NR5 C1 C1 C 0 1 N N N 21.536 -11.196 20.677 -4.166 2.106 -1.184 C1 NR5 1 NR5 N2 N1 N 0 1 N N N 25.046 -11.117 15.977 -0.134 -2.175 -0.885 N2 NR5 2 NR5 N3 N2 N 0 1 Y N N 24.129 -9.914 14.364 1.869 -1.045 -0.365 N3 NR5 3 NR5 C4 C2 C 0 1 N N N 21.223 -15.360 18.827 -6.265 -0.591 1.983 C4 NR5 4 NR5 C5 C3 C 0 1 N N N 19.956 -15.546 18.027 -6.328 -0.308 3.486 C5 NR5 5 NR5 C6 C4 C 0 1 N N N 22.360 -16.151 18.225 -7.596 -0.206 1.335 C6 NR5 6 NR5 C7 C5 C 0 1 Y N N 22.938 -11.284 18.916 -2.772 0.386 -0.994 C7 NR5 7 NR5 C10 C6 C 0 1 Y N N 25.205 -10.574 14.773 1.215 -2.185 -0.565 C10 NR5 8 NR5 C11 C7 C 0 1 Y N N 24.092 -9.477 13.120 3.158 -1.051 -0.059 C11 NR5 9 NR5 C13 C8 C 0 1 Y N N 26.253 -10.813 13.892 1.907 -3.393 -0.448 C13 NR5 10 NR5 C14 C9 C 0 1 N N N 21.887 -8.677 13.701 5.226 -0.062 0.471 C14 NR5 11 NR5 C15 C10 C 0 1 N N N 21.777 -7.161 13.887 5.941 1.289 0.527 C15 NR5 12 NR5 C16 C11 C 0 1 N N N 20.524 -6.830 14.656 7.324 1.069 1.170 C16 NR5 13 NR5 C17 C12 C 0 1 N N N 22.992 -6.576 14.569 6.164 1.800 -0.902 C17 NR5 14 NR5 C19 C13 C 0 1 N N N 23.774 -6.127 11.479 3.307 3.165 0.141 C19 NR5 15 NR5 C20 C14 C 0 1 N N N 21.669 -6.494 10.201 3.365 2.970 2.617 C20 NR5 16 NR5 C22 C15 C 0 1 Y N N 23.777 -9.371 17.133 -0.103 0.101 -1.692 C22 NR5 17 NR5 C23 C16 C 0 1 Y N N 22.927 -9.002 18.160 -0.745 1.302 -1.921 C23 NR5 18 NR5 C24 C17 C 0 1 Y N N 22.497 -9.980 19.042 -2.079 1.451 -1.574 C24 NR5 19 NR5 CL CL1 CL 0 0 N N N 27.663 -11.706 14.333 1.098 -4.908 -0.700 CL NR5 20 NR5 C12 C18 C 0 1 Y N N 26.130 -10.293 12.615 3.251 -3.354 -0.126 C12 NR5 21 NR5 N4 N3 N 0 1 Y N N 25.048 -9.626 12.209 3.839 -2.181 0.059 N4 NR5 22 NR5 N5 N4 N 0 1 N N N 22.962 -8.876 12.743 3.809 0.154 0.143 N5 NR5 23 NR5 C21 C19 C 0 1 N N N 22.702 -8.399 11.392 3.176 0.920 1.225 C21 NR5 24 NR5 C18 C20 C 0 1 N N N 22.470 -6.889 11.418 3.820 2.305 1.303 C18 NR5 25 NR5 O2 O1 O 0 1 N N N 21.679 -6.517 12.584 5.229 2.235 1.295 O2 NR5 26 NR5 C9 C21 C 0 1 Y N N 24.197 -10.692 16.997 -0.790 -0.960 -1.114 C9 NR5 27 NR5 C8 C22 C 0 1 Y N N 23.819 -11.646 17.921 -2.125 -0.818 -0.765 C8 NR5 28 NR5 N N5 N 0 1 N N N 21.636 -9.937 20.130 -2.980 2.510 -1.677 N NR5 29 NR5 C C23 C 0 1 N N N 20.928 -8.749 20.587 -2.687 3.836 -2.226 C NR5 30 NR5 N1 N6 N 0 1 N N N 22.343 -12.014 19.918 -4.071 0.831 -0.761 N1 NR5 31 NR5 O O2 O 0 1 N N N 20.877 -11.520 21.638 -5.170 2.791 -1.125 O NR5 32 NR5 C2 C24 C 0 1 N N N 22.468 -13.452 20.110 -5.152 0.045 -0.162 C2 NR5 33 NR5 C3 C25 C 0 1 N N N 21.573 -13.885 18.954 -5.136 0.231 1.357 C3 NR5 34 NR5 O1 O3 O 0 1 N N N 20.985 -15.878 20.141 -6.016 -1.982 1.770 O1 NR5 35 NR5 H1 H1 H 0 1 N N N 25.601 -11.925 16.173 -0.623 -3.010 -0.950 H1 NR5 36 NR5 H2 H2 H 0 1 N N N 19.144 -14.961 18.484 -6.518 0.753 3.648 H2 NR5 37 NR5 H3 H3 H 0 1 N N N 20.120 -15.201 16.995 -7.133 -0.893 3.932 H3 NR5 38 NR5 H4 H4 H 0 1 N N N 19.681 -16.611 18.018 -5.380 -0.582 3.947 H4 NR5 39 NR5 H5 H5 H 0 1 N N N 23.270 -16.000 18.824 -7.551 -0.407 0.265 H5 NR5 40 NR5 H6 H6 H 0 1 N N N 22.099 -17.220 18.218 -8.400 -0.791 1.781 H6 NR5 41 NR5 H7 H7 H 0 1 N N N 22.539 -15.810 17.195 -7.786 0.855 1.497 H7 NR5 42 NR5 H8 H8 H 0 1 N N N 20.943 -9.085 13.310 5.685 -0.688 -0.294 H8 NR5 43 NR5 H9 H9 H 0 1 N N N 22.129 -9.165 14.657 5.303 -0.557 1.439 H9 NR5 44 NR5 H10 H10 H 0 1 N N N 20.566 -7.303 15.648 7.898 0.365 0.567 H10 NR5 45 NR5 H11 H11 H 0 1 N N N 20.443 -5.739 14.773 7.856 2.020 1.221 H11 NR5 46 NR5 H12 H12 H 0 1 N N N 19.647 -7.206 14.108 7.198 0.669 2.176 H12 NR5 47 NR5 H13 H13 H 0 1 N N N 23.111 -7.032 15.563 5.202 1.915 -1.401 H13 NR5 48 NR5 H14 H14 H 0 1 N N N 23.887 -6.780 13.963 6.674 2.763 -0.868 H14 NR5 49 NR5 H15 H15 H 0 1 N N N 22.863 -5.489 14.678 6.776 1.084 -1.452 H15 NR5 50 NR5 H16 H16 H 0 1 N N N 24.337 -6.433 12.373 3.724 4.169 0.221 H16 NR5 51 NR5 H17 H17 H 0 1 N N N 24.368 -6.345 10.579 3.615 2.718 -0.805 H17 NR5 52 NR5 H18 H18 H 0 1 N N N 23.566 -5.048 11.528 2.220 3.219 0.181 H18 NR5 53 NR5 H19 H19 H 0 1 N N N 21.497 -5.408 10.211 3.683 2.359 3.462 H19 NR5 54 NR5 H20 H20 H 0 1 N N N 22.224 -6.769 9.292 3.812 3.961 2.696 H20 NR5 55 NR5 H21 H21 H 0 1 N N N 20.702 -7.018 10.213 2.279 3.059 2.622 H21 NR5 56 NR5 H22 H22 H 0 1 N N N 24.119 -8.627 16.429 0.936 -0.014 -1.963 H22 NR5 57 NR5 H23 H23 H 0 1 N N N 22.606 -7.977 18.272 -0.208 2.125 -2.371 H23 NR5 58 NR5 H24 H24 H 0 1 N N N 26.943 -10.433 11.919 3.816 -4.270 -0.028 H24 NR5 59 NR5 H25 H25 H 0 1 N N N 21.808 -8.900 10.992 2.110 1.023 1.022 H25 NR5 60 NR5 H26 H26 H 0 1 N N N 23.567 -8.626 10.751 3.317 0.398 2.172 H26 NR5 61 NR5 H27 H27 H 0 1 N N N 24.205 -12.653 17.865 -2.658 -1.642 -0.316 H27 NR5 62 NR5 H28 H28 H 0 1 N N N 20.317 -9.001 21.466 -2.891 3.839 -3.297 H28 NR5 63 NR5 H29 H29 H 0 1 N N N 21.656 -7.970 20.858 -3.314 4.580 -1.735 H29 NR5 64 NR5 H30 H30 H 0 1 N N N 20.276 -8.378 19.782 -1.638 4.076 -2.056 H30 NR5 65 NR5 H31 H31 H 0 1 N N N 22.080 -13.780 21.086 -6.110 0.380 -0.559 H31 NR5 66 NR5 H32 H32 H 0 1 N N N 23.504 -13.802 19.991 -5.009 -1.010 -0.400 H32 NR5 67 NR5 H33 H33 H 0 1 N N N 22.078 -13.589 18.023 -5.279 1.285 1.595 H33 NR5 68 NR5 H34 H34 H 0 1 N N N 20.627 -13.333 19.050 -4.179 -0.105 1.754 H34 NR5 69 NR5 H35 H35 H 0 1 N N N 21.768 -15.774 20.669 -6.693 -2.564 2.142 H35 NR5 70 # # 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 NR5 C20 C18 SING N N 1 NR5 C21 C18 SING N N 2 NR5 C21 N5 SING N N 3 NR5 C18 C19 SING N N 4 NR5 C18 O2 SING N N 5 NR5 N4 C12 DOUB Y N 6 NR5 N4 C11 SING Y N 7 NR5 O2 C15 SING N N 8 NR5 C12 C13 SING Y N 9 NR5 N5 C11 SING N N 10 NR5 N5 C14 SING N N 11 NR5 C11 N3 DOUB Y N 12 NR5 C14 C15 SING N N 13 NR5 C15 C17 SING N N 14 NR5 C15 C16 SING N N 15 NR5 C13 CL SING N N 16 NR5 C13 C10 DOUB Y N 17 NR5 N3 C10 SING Y N 18 NR5 C10 N2 SING N N 19 NR5 N2 C9 SING N N 20 NR5 C9 C22 DOUB Y N 21 NR5 C9 C8 SING Y N 22 NR5 C22 C23 SING Y N 23 NR5 C8 C7 DOUB Y N 24 NR5 C5 C4 SING N N 25 NR5 C23 C24 DOUB Y N 26 NR5 C6 C4 SING N N 27 NR5 C4 C3 SING N N 28 NR5 C4 O1 SING N N 29 NR5 C7 C24 SING Y N 30 NR5 C7 N1 SING N N 31 NR5 C3 C2 SING N N 32 NR5 C24 N SING N N 33 NR5 N1 C2 SING N N 34 NR5 N1 C1 SING N N 35 NR5 N C SING N N 36 NR5 N C1 SING N N 37 NR5 C1 O DOUB N N 38 NR5 N2 H1 SING N N 39 NR5 C5 H2 SING N N 40 NR5 C5 H3 SING N N 41 NR5 C5 H4 SING N N 42 NR5 C6 H5 SING N N 43 NR5 C6 H6 SING N N 44 NR5 C6 H7 SING N N 45 NR5 C14 H8 SING N N 46 NR5 C14 H9 SING N N 47 NR5 C16 H10 SING N N 48 NR5 C16 H11 SING N N 49 NR5 C16 H12 SING N N 50 NR5 C17 H13 SING N N 51 NR5 C17 H14 SING N N 52 NR5 C17 H15 SING N N 53 NR5 C19 H16 SING N N 54 NR5 C19 H17 SING N N 55 NR5 C19 H18 SING N N 56 NR5 C20 H19 SING N N 57 NR5 C20 H20 SING N N 58 NR5 C20 H21 SING N N 59 NR5 C22 H22 SING N N 60 NR5 C23 H23 SING N N 61 NR5 C12 H24 SING N N 62 NR5 C21 H25 SING N N 63 NR5 C21 H26 SING N N 64 NR5 C8 H27 SING N N 65 NR5 C H28 SING N N 66 NR5 C H29 SING N N 67 NR5 C H30 SING N N 68 NR5 C2 H31 SING N N 69 NR5 C2 H32 SING N N 70 NR5 C3 H33 SING N N 71 NR5 C3 H34 SING N N 72 NR5 O1 H35 SING N N 73 # # 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 NR5 InChI InChI 1.03 "InChI=1S/C25H35ClN6O3/c1-23(2,34)10-11-32-19-12-16(8-9-18(19)30(7)22(32)33)28-20-17(26)13-27-21(29-20)31-14-24(3,4)35-25(5,6)15-31/h8-9,12-13,34H,10-11,14-15H2,1-7H3,(H,27,28,29)" NR5 InChIKey InChI 1.03 BGCPLWWYPZAURQ-UHFFFAOYSA-N NR5 SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)N(CCC(C)(C)O)c2cc(Nc3nc(ncc3Cl)N4CC(C)(C)OC(C)(C)C4)ccc12" NR5 SMILES CACTVS 3.385 "CN1C(=O)N(CCC(C)(C)O)c2cc(Nc3nc(ncc3Cl)N4CC(C)(C)OC(C)(C)C4)ccc12" NR5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1(CN(CC(O1)(C)C)c2ncc(c(n2)Nc3ccc4c(c3)N(C(=O)N4C)CCC(C)(C)O)Cl)C" NR5 SMILES "OpenEye OEToolkits" 2.0.7 "CC1(CN(CC(O1)(C)C)c2ncc(c(n2)Nc3ccc4c(c3)N(C(=O)N4C)CCC(C)(C)O)Cl)C" # _pdbx_chem_comp_identifier.comp_id NR5 _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-(2,2,6,6-tetramethylmorpholin-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 NR5 "Create component" 2019-12-11 PDBE NR5 "Initial release" 2020-04-22 RCSB ##