data_NUB # _chem_comp.id NUB _chem_comp.name "1,3-dimethyl-5-[1-(oxan-4-ylmethyl)benzimidazol-2-yl]pyridin-2-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H23 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1,3-dimethyl-5-(1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-one" _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 337.416 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NUB _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 6TPY _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 NUB C20 C1 C 0 1 Y N N 30.743 50.758 0.816 2.549 1.922 0.405 C20 NUB 1 NUB C21 C2 C 0 1 Y N N 31.850 51.256 1.501 3.711 2.587 0.810 C21 NUB 2 NUB C01 C3 C 0 1 N N N 24.131 49.824 -0.864 -3.755 1.115 -2.590 C01 NUB 3 NUB C05 C4 C 0 1 N N N 25.334 49.149 -0.271 -2.997 1.116 -1.287 C05 NUB 4 NUB C06 C5 C 0 1 N N N 26.559 49.708 -0.313 -1.638 1.173 -1.284 C06 NUB 5 NUB C08 C6 C 0 1 N N N 27.699 49.077 0.286 -0.953 1.173 -0.047 C08 NUB 6 NUB C09 C7 C 0 1 N N N 27.499 47.926 0.928 -1.671 1.116 1.127 C09 NUB 7 NUB N11 N1 N 0 1 N N N 26.274 47.330 0.963 -3.019 1.060 1.102 N11 NUB 8 NUB C12 C8 C 0 1 N N N 26.092 46.067 1.666 -3.762 1.000 2.363 C12 NUB 9 NUB C16 C9 C 0 1 N N N 25.144 47.926 0.396 -3.691 1.064 -0.064 C16 NUB 10 NUB O17 O1 O 0 1 N N N 24.052 47.343 0.460 -4.910 1.018 -0.061 O17 NUB 11 NUB C18 C10 C 0 1 Y N N 28.934 49.788 0.211 0.524 1.234 -0.014 C18 NUB 12 NUB N19 N2 N 0 1 Y N N 29.678 49.982 1.275 1.227 2.177 0.564 N19 NUB 13 NUB C23 C11 C 0 1 Y N N 32.767 52.025 0.806 4.936 2.072 0.491 C23 NUB 14 NUB C25 C12 C 0 1 Y N N 32.587 52.307 -0.534 5.041 0.893 -0.233 C25 NUB 15 NUB C27 C13 C 0 1 Y N N 31.504 51.807 -1.228 3.909 0.221 -0.643 C27 NUB 16 NUB C29 C14 C 0 1 Y N N 30.582 51.055 -0.521 2.656 0.731 -0.333 C29 NUB 17 NUB N30 N3 N 0 1 Y N N 29.392 50.452 -0.904 1.362 0.316 -0.587 N30 NUB 18 NUB C31 C15 C 0 1 N N N 28.906 50.471 -2.290 0.964 -0.888 -1.320 C31 NUB 19 NUB C34 C16 C 0 1 N N N 29.277 49.219 -3.051 0.956 -2.086 -0.368 C34 NUB 20 NUB C36 C17 C 0 1 N N N 30.715 48.791 -2.831 0.664 -3.366 -1.157 C36 NUB 21 NUB C39 C18 C 0 1 N N N 31.043 47.554 -3.636 0.581 -4.547 -0.186 C39 NUB 22 NUB O42 O2 O 0 1 N N N 30.736 47.732 -5.013 -0.431 -4.289 0.789 O42 NUB 23 NUB C43 C19 C 0 1 N N N 29.378 48.099 -5.202 -0.188 -3.130 1.590 C43 NUB 24 NUB C46 C20 C 0 1 N N N 29.053 49.399 -4.515 -0.135 -1.892 0.690 C46 NUB 25 NUB H1 H1 H 0 1 N N N 31.989 51.046 2.551 3.640 3.505 1.374 H1 NUB 26 NUB H2 H2 H 0 1 N N N 23.244 49.191 -0.715 -4.825 1.070 -2.388 H2 NUB 27 NUB H3 H3 H 0 1 N N N 23.975 50.795 -0.371 -3.527 2.026 -3.143 H3 NUB 28 NUB H4 H4 H 0 1 N N N 24.293 49.981 -1.941 -3.460 0.247 -3.180 H4 NUB 29 NUB H5 H5 H 0 1 N N N 26.686 50.658 -0.812 -1.090 1.217 -2.214 H5 NUB 30 NUB H6 H6 H 0 1 N N N 28.329 47.454 1.433 -1.153 1.115 2.074 H6 NUB 31 NUB H7 H7 H 0 1 N N N 27.061 45.721 2.056 -3.989 2.012 2.699 H7 NUB 32 NUB H8 H8 H 0 1 N N N 25.391 46.210 2.501 -4.691 0.451 2.211 H8 NUB 33 NUB H9 H9 H 0 1 N N N 25.687 45.316 0.972 -3.159 0.494 3.116 H9 NUB 34 NUB H10 H10 H 0 1 N N N 33.636 52.410 1.319 5.831 2.589 0.805 H10 NUB 35 NUB H11 H11 H 0 1 N N N 33.306 52.929 -1.047 6.017 0.500 -0.477 H11 NUB 36 NUB H12 H12 H 0 1 N N N 31.380 51.996 -2.284 3.997 -0.696 -1.207 H12 NUB 37 NUB H13 H13 H 0 1 N N N 29.343 51.339 -2.805 -0.035 -0.747 -1.734 H13 NUB 38 NUB H14 H14 H 0 1 N N N 27.810 50.565 -2.278 1.670 -1.072 -2.129 H14 NUB 39 NUB H15 H15 H 0 1 N N N 28.625 48.405 -2.702 1.927 -2.171 0.119 H15 NUB 40 NUB H16 H16 H 0 1 N N N 30.866 48.575 -1.763 -0.283 -3.261 -1.685 H16 NUB 41 NUB H17 H17 H 0 1 N N N 31.384 49.608 -3.139 1.465 -3.540 -1.876 H17 NUB 42 NUB H18 H18 H 0 1 N N N 30.458 46.708 -3.246 0.331 -5.453 -0.738 H18 NUB 43 NUB H19 H19 H 0 1 N N N 32.116 47.336 -3.534 1.542 -4.677 0.311 H19 NUB 44 NUB H20 H20 H 0 1 N N N 29.184 48.207 -6.279 -0.990 -3.016 2.318 H20 NUB 45 NUB H21 H21 H 0 1 N N N 28.734 47.308 -4.791 0.763 -3.242 2.111 H21 NUB 46 NUB H22 H22 H 0 1 N N N 29.708 50.196 -4.897 0.095 -1.014 1.293 H22 NUB 47 NUB H23 H23 H 0 1 N N N 28.002 49.666 -4.701 -1.099 -1.757 0.200 H23 NUB 48 # # 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 NUB C43 O42 SING N N 1 NUB C43 C46 SING N N 2 NUB O42 C39 SING N N 3 NUB C46 C34 SING N N 4 NUB C39 C36 SING N N 5 NUB C34 C36 SING N N 6 NUB C34 C31 SING N N 7 NUB C31 N30 SING N N 8 NUB C27 C25 DOUB Y N 9 NUB C27 C29 SING Y N 10 NUB N30 C29 SING Y N 11 NUB N30 C18 SING Y N 12 NUB C01 C05 SING N N 13 NUB C25 C23 SING Y N 14 NUB C29 C20 DOUB Y N 15 NUB C06 C05 DOUB N N 16 NUB C06 C08 SING N N 17 NUB C05 C16 SING N N 18 NUB C18 C08 SING N N 19 NUB C18 N19 DOUB Y N 20 NUB C08 C09 DOUB N N 21 NUB C16 O17 DOUB N N 22 NUB C16 N11 SING N N 23 NUB C23 C21 DOUB Y N 24 NUB C20 N19 SING Y N 25 NUB C20 C21 SING Y N 26 NUB C09 N11 SING N N 27 NUB N11 C12 SING N N 28 NUB C21 H1 SING N N 29 NUB C01 H2 SING N N 30 NUB C01 H3 SING N N 31 NUB C01 H4 SING N N 32 NUB C06 H5 SING N N 33 NUB C09 H6 SING N N 34 NUB C12 H7 SING N N 35 NUB C12 H8 SING N N 36 NUB C12 H9 SING N N 37 NUB C23 H10 SING N N 38 NUB C25 H11 SING N N 39 NUB C27 H12 SING N N 40 NUB C31 H13 SING N N 41 NUB C31 H14 SING N N 42 NUB C34 H15 SING N N 43 NUB C36 H16 SING N N 44 NUB C36 H17 SING N N 45 NUB C39 H18 SING N N 46 NUB C39 H19 SING N N 47 NUB C43 H20 SING N N 48 NUB C43 H21 SING N N 49 NUB C46 H22 SING N N 50 NUB C46 H23 SING N N 51 # # 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 NUB InChI InChI 1.03 "InChI=1S/C20H23N3O2/c1-14-11-16(13-22(2)20(14)24)19-21-17-5-3-4-6-18(17)23(19)12-15-7-9-25-10-8-15/h3-6,11,13,15H,7-10,12H2,1-2H3" NUB InChIKey InChI 1.03 IWELMDBRVJWCNU-UHFFFAOYSA-N NUB SMILES_CANONICAL CACTVS 3.385 "CN1C=C(C=C(C)C1=O)c2nc3ccccc3n2CC4CCOCC4" NUB SMILES CACTVS 3.385 "CN1C=C(C=C(C)C1=O)c2nc3ccccc3n2CC4CCOCC4" NUB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=CC(=CN(C1=O)C)c2nc3ccccc3n2CC4CCOCC4" NUB SMILES "OpenEye OEToolkits" 2.0.7 "CC1=CC(=CN(C1=O)C)c2nc3ccccc3n2CC4CCOCC4" # _pdbx_chem_comp_identifier.comp_id NUB _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 "1,3-dimethyl-5-[1-(oxan-4-ylmethyl)benzimidazol-2-yl]pyridin-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 NUB "Create component" 2019-12-16 PDBE NUB "Initial release" 2020-01-15 RCSB NUB "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NUB _pdbx_chem_comp_synonyms.name "1,3-dimethyl-5-(1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-one" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##