data_NUW # _chem_comp.id NUW _chem_comp.name "2-(3,5-dimethyl-4-oxidanyl-phenyl)-1-[(1-ethanoylpiperidin-4-yl)methyl]-~{N}-methyl-benzimidazole-5-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H30 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1-((1-acetylpiperidin-4-yl)methyl)-2-(4-hydroxy-3,5-dimethylphenyl)-N-methyl-1H-benzo[d]imidazole-5-carboxamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-12-16 _chem_comp.pdbx_modified_date 2021-03-13 _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 434.531 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NUW _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 6TPX _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 NUW N1 N1 N 0 1 N N N -18.710 1.799 -5.891 -6.958 -0.916 -0.027 N1 NUW 1 NUW N3 N2 N 0 1 N N N -13.090 7.173 -1.373 2.792 -3.299 -0.531 N3 NUW 2 NUW C4 C1 C 0 1 Y N N -17.986 4.397 -5.000 -4.212 -1.008 0.729 C4 NUW 3 NUW C5 C2 C 0 1 Y N N -17.506 5.626 -4.559 -2.894 -1.048 1.082 C5 NUW 4 NUW C6 C3 C 0 1 Y N N -16.876 6.455 -5.474 -2.029 -0.042 0.667 C6 NUW 5 NUW C7 C4 C 0 1 N N N -16.220 8.476 -4.115 0.248 -0.645 1.612 C7 NUW 6 NUW C8 C5 C 0 1 N N N -14.812 8.272 -3.503 0.763 -1.773 0.715 C8 NUW 7 NUW C10 C6 C 0 1 N N N -13.056 6.591 -2.711 2.123 -3.867 0.647 C10 NUW 8 NUW C13 C7 C 0 1 N N N -12.901 6.521 -0.209 4.043 -3.679 -0.860 C13 NUW 9 NUW C15 C8 C 0 1 Y N N -15.814 8.041 -6.607 -0.383 1.365 0.211 C15 NUW 10 NUW C17 C9 C 0 1 Y N N -17.178 4.847 -7.241 -3.854 1.054 -0.487 C17 NUW 11 NUW C20 C10 C 0 1 Y N N -15.090 11.776 -6.882 2.638 3.205 -1.046 C20 NUW 12 NUW C21 C11 C 0 1 N N N -15.664 13.093 -6.411 3.106 3.895 -2.302 C21 NUW 13 NUW C22 C12 C 0 1 Y N N -13.940 11.729 -7.682 3.466 3.159 0.069 C22 NUW 14 NUW C24 C13 C 0 1 N N N -12.172 10.465 -8.999 3.939 2.482 2.438 C24 NUW 15 NUW O1 O1 O 0 1 N N N -18.339 2.414 -8.029 -6.560 0.969 -1.132 O1 NUW 16 NUW C2 C14 C 0 1 N N N -18.322 2.670 -6.833 -6.132 0.065 -0.442 C2 NUW 17 NUW C1 C15 C 0 1 N N N -19.212 0.471 -6.197 -8.371 -0.895 -0.413 C1 NUW 18 NUW C3 C16 C 0 1 Y N N -17.829 3.996 -6.332 -4.706 0.041 -0.058 C3 NUW 19 NUW C16 C17 C 0 1 Y N N -16.702 6.082 -6.792 -2.509 1.023 -0.120 C16 NUW 20 NUW N4 N3 N 0 1 Y N N -16.039 7.088 -7.491 -1.457 1.841 -0.371 N4 NUW 21 NUW C18 C18 C 0 1 Y N N -15.157 9.326 -6.965 0.957 1.987 0.161 C18 NUW 22 NUW C19 C19 C 0 1 Y N N -15.691 10.558 -6.543 1.389 2.626 -1.003 C19 NUW 23 NUW O3 O2 O 0 1 N N N -13.329 12.900 -8.022 4.697 3.731 0.023 O3 NUW 24 NUW C23 C20 C 0 1 Y N N -13.407 10.512 -8.134 3.037 2.529 1.231 C23 NUW 25 NUW C25 C21 C 0 1 Y N N -14.027 9.315 -7.772 1.789 1.947 1.281 C25 NUW 26 NUW N2 N4 N 0 1 Y N N -16.317 7.728 -5.364 -0.684 0.194 0.854 N2 NUW 27 NUW C9 C22 C 0 1 N N N -14.377 6.796 -3.445 1.638 -2.720 1.539 C9 NUW 28 NUW C12 C23 C 0 1 N N N -14.699 8.910 -2.114 1.586 -1.180 -0.437 C12 NUW 29 NUW C11 C24 C 0 1 N N N -13.361 8.605 -1.448 2.071 -2.313 -1.347 C11 NUW 30 NUW O2 O3 O 0 1 N N N -12.952 7.114 0.861 4.626 -4.498 -0.181 O2 NUW 31 NUW C14 C25 C 0 1 N N N -12.619 5.046 -0.213 4.716 -3.087 -2.071 C14 NUW 32 NUW H1 H1 H 0 1 N N N -18.651 2.077 -4.932 -6.616 -1.637 0.524 H1 NUW 33 NUW H2 H2 H 0 1 N N N -18.488 3.742 -4.304 -4.878 -1.794 1.054 H2 NUW 34 NUW H3 H3 H 0 1 N N N -17.621 5.927 -3.528 -2.523 -1.863 1.685 H3 NUW 35 NUW H4 H4 H 0 1 N N N -16.383 9.546 -4.314 -0.265 -1.071 2.474 H4 NUW 36 NUW H5 H5 H 0 1 N N N -16.983 8.114 -3.410 1.088 -0.039 1.952 H5 NUW 37 NUW H6 H6 H 0 1 N N N -14.099 8.793 -4.158 -0.083 -2.325 0.304 H6 NUW 38 NUW H7 H7 H 0 1 N N N -12.858 5.512 -2.626 1.271 -4.468 0.329 H7 NUW 39 NUW H8 H8 H 0 1 N N N -12.249 7.068 -3.287 2.824 -4.492 1.200 H8 NUW 40 NUW H9 H9 H 0 1 N N N -17.047 4.551 -8.271 -4.235 1.865 -1.090 H9 NUW 41 NUW H10 H10 H 0 1 N N N -16.391 13.462 -7.150 2.820 4.946 -2.266 H10 NUW 42 NUW H11 H11 H 0 1 N N N -16.166 12.949 -5.443 4.190 3.816 -2.378 H11 NUW 43 NUW H12 H12 H 0 1 N N N -14.852 13.827 -6.297 2.645 3.422 -3.169 H12 NUW 44 NUW H13 H13 H 0 1 N N N -12.464 10.506 -10.059 4.556 1.584 2.396 H13 NUW 45 NUW H14 H14 H 0 1 N N N -11.526 11.324 -8.763 4.580 3.363 2.447 H14 NUW 46 NUW H15 H15 H 0 1 N N N -11.625 9.531 -8.806 3.333 2.464 3.343 H15 NUW 47 NUW H16 H16 H 0 1 N N N -19.464 -0.051 -5.262 -8.838 0.015 -0.035 H16 NUW 48 NUW H17 H17 H 0 1 N N N -20.112 0.555 -6.824 -8.451 -0.920 -1.500 H17 NUW 49 NUW H18 H18 H 0 1 N N N -18.441 -0.097 -6.738 -8.876 -1.764 0.009 H18 NUW 50 NUW H19 H19 H 0 1 N N N -16.588 10.564 -5.942 0.744 2.666 -1.869 H19 NUW 51 NUW H20 H20 H 0 1 N N N -13.806 13.629 -7.642 4.710 4.658 0.296 H20 NUW 52 NUW H21 H21 H 0 1 N N N -13.626 8.375 -8.121 1.457 1.458 2.184 H21 NUW 53 NUW H22 H22 H 0 1 N N N -15.158 6.221 -2.927 2.497 -2.175 1.930 H22 NUW 54 NUW H23 H23 H 0 1 N N N -14.268 6.422 -4.474 1.056 -3.125 2.368 H23 NUW 55 NUW H24 H24 H 0 1 N N N -14.804 10.000 -2.215 0.966 -0.490 -1.009 H24 NUW 56 NUW H25 H25 H 0 1 N N N -15.508 8.521 -1.478 2.446 -0.647 -0.032 H25 NUW 57 NUW H26 H26 H 0 1 N N N -12.560 9.086 -2.028 2.737 -1.909 -2.109 H26 NUW 58 NUW H27 H27 H 0 1 N N N -13.372 9.016 -0.428 1.214 -2.791 -1.822 H27 NUW 59 NUW H28 H28 H 0 1 N N N -12.491 4.694 0.821 5.261 -2.189 -1.781 H28 NUW 60 NUW H29 H29 H 0 1 N N N -13.460 4.513 -0.680 5.411 -3.814 -2.492 H29 NUW 61 NUW H30 H30 H 0 1 N N N -11.699 4.850 -0.783 3.963 -2.830 -2.816 H30 NUW 62 # # 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 NUW C24 C23 SING N N 1 NUW C23 C25 DOUB Y N 2 NUW C23 C22 SING Y N 3 NUW O1 C2 DOUB N N 4 NUW O3 C22 SING N N 5 NUW C25 C18 SING Y N 6 NUW C22 C20 DOUB Y N 7 NUW N4 C16 SING Y N 8 NUW N4 C15 DOUB Y N 9 NUW C17 C16 DOUB Y N 10 NUW C17 C3 SING Y N 11 NUW C18 C15 SING N N 12 NUW C18 C19 DOUB Y N 13 NUW C20 C19 SING Y N 14 NUW C20 C21 SING N N 15 NUW C2 C3 SING N N 16 NUW C2 N1 SING N N 17 NUW C16 C6 SING Y N 18 NUW C15 N2 SING Y N 19 NUW C3 C4 DOUB Y N 20 NUW C1 N1 SING N N 21 NUW C6 N2 SING Y N 22 NUW C6 C5 DOUB Y N 23 NUW N2 C7 SING N N 24 NUW C4 C5 SING Y N 25 NUW C7 C8 SING N N 26 NUW C8 C9 SING N N 27 NUW C8 C12 SING N N 28 NUW C9 C10 SING N N 29 NUW C10 N3 SING N N 30 NUW C12 C11 SING N N 31 NUW C11 N3 SING N N 32 NUW N3 C13 SING N N 33 NUW C14 C13 SING N N 34 NUW C13 O2 DOUB N N 35 NUW N1 H1 SING N N 36 NUW C4 H2 SING N N 37 NUW C5 H3 SING N N 38 NUW C7 H4 SING N N 39 NUW C7 H5 SING N N 40 NUW C8 H6 SING N N 41 NUW C10 H7 SING N N 42 NUW C10 H8 SING N N 43 NUW C17 H9 SING N N 44 NUW C21 H10 SING N N 45 NUW C21 H11 SING N N 46 NUW C21 H12 SING N N 47 NUW C24 H13 SING N N 48 NUW C24 H14 SING N N 49 NUW C24 H15 SING N N 50 NUW C1 H16 SING N N 51 NUW C1 H17 SING N N 52 NUW C1 H18 SING N N 53 NUW C19 H19 SING N N 54 NUW O3 H20 SING N N 55 NUW C25 H21 SING N N 56 NUW C9 H22 SING N N 57 NUW C9 H23 SING N N 58 NUW C12 H24 SING N N 59 NUW C12 H25 SING N N 60 NUW C11 H26 SING N N 61 NUW C11 H27 SING N N 62 NUW C14 H28 SING N N 63 NUW C14 H29 SING N N 64 NUW C14 H30 SING N N 65 # # 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 NUW InChI InChI 1.03 "InChI=1S/C25H30N4O3/c1-15-11-20(12-16(2)23(15)31)24-27-21-13-19(25(32)26-4)5-6-22(21)29(24)14-18-7-9-28(10-8-18)17(3)30/h5-6,11-13,18,31H,7-10,14H2,1-4H3,(H,26,32)" NUW InChIKey InChI 1.03 XUCCKWZFCMIDPS-UHFFFAOYSA-N NUW SMILES_CANONICAL CACTVS 3.385 "CNC(=O)c1ccc2n(CC3CCN(CC3)C(C)=O)c(nc2c1)c4cc(C)c(O)c(C)c4" NUW SMILES CACTVS 3.385 "CNC(=O)c1ccc2n(CC3CCN(CC3)C(C)=O)c(nc2c1)c4cc(C)c(O)c(C)c4" NUW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1O)C)c2nc3cc(ccc3n2CC4CCN(CC4)C(=O)C)C(=O)NC" NUW SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1O)C)c2nc3cc(ccc3n2CC4CCN(CC4)C(=O)C)C(=O)NC" # _pdbx_chem_comp_identifier.comp_id NUW _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 "2-(3,5-dimethyl-4-oxidanyl-phenyl)-1-[(1-ethanoylpiperidin-4-yl)methyl]-~{N}-methyl-benzimidazole-5-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NUW "Create component" 2019-12-16 PDBE NUW "Initial release" 2020-01-15 RCSB NUW "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NUW _pdbx_chem_comp_synonyms.name "1-((1-acetylpiperidin-4-yl)methyl)-2-(4-hydroxy-3,5-dimethylphenyl)-N-methyl-1H-benzo[d]imidazole-5-carboxamide" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##