data_NUH # _chem_comp.id NUH _chem_comp.name "5-(3-methoxyphenyl)-1-methyl-pyridin-2-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5-(1-(1,3-dimethoxypropan-2-yl)-5-morpholino-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-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 215.248 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NUH _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 6TQ1 _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 NUH C4 C1 C 0 1 Y N N 46.438 3.824 3.731 3.382 0.870 0.382 C4 NUH 1 NUH C5 C2 C 0 1 Y N N 45.922 3.502 2.493 2.468 1.749 0.933 C5 NUH 2 NUH C6 C3 C 0 1 Y N N 44.771 4.131 2.063 1.118 1.464 0.890 C6 NUH 3 NUH C7 C4 C 0 1 Y N N 44.118 5.066 2.842 0.673 0.287 0.290 C7 NUH 4 NUH C8 C5 C 0 1 Y N N 44.634 5.375 4.082 1.594 -0.598 -0.265 C8 NUH 5 NUH C10 C6 C 0 1 N N N 42.747 5.927 0.939 -1.288 -1.137 0.944 C10 NUH 6 NUH C15 C7 C 0 1 N N N 39.745 7.113 3.642 -3.838 1.350 -1.316 C15 NUH 7 NUH C1 C8 C 0 1 N N N 47.447 4.475 6.258 5.226 -0.793 -0.683 C1 NUH 8 NUH O2 O1 O 0 1 N N N 46.258 5.096 5.774 3.848 -1.163 -0.763 O2 NUH 9 NUH C3 C9 C 0 1 Y N N 45.788 4.752 4.518 2.947 -0.304 -0.218 C3 NUH 10 NUH C9 C10 C 0 1 N N N 42.903 5.725 2.344 -0.777 -0.023 0.244 C9 NUH 11 NUH C11 C11 C 0 1 N N N 41.647 6.491 0.439 -2.621 -1.405 0.884 C11 NUH 12 NUH C12 C12 C 0 1 N N N 40.546 6.931 1.309 -3.460 -0.568 0.126 C12 NUH 13 NUH O13 O2 O 0 1 N N N 39.499 7.455 0.919 -4.657 -0.801 0.067 O13 NUH 14 NUH N14 N1 N 0 1 N N N 40.763 6.716 2.671 -2.950 0.488 -0.533 N14 NUH 15 NUH C16 C13 C 0 1 N N N 41.914 6.121 3.166 -1.624 0.769 -0.477 C16 NUH 16 NUH H1 H1 H 0 1 N N N 47.344 3.353 4.082 4.437 1.099 0.414 H1 NUH 17 NUH H2 H2 H 0 1 N N N 46.411 2.769 1.869 2.811 2.661 1.398 H2 NUH 18 NUH H3 H3 H 0 1 N N N 44.370 3.885 1.091 0.407 2.152 1.322 H3 NUH 19 NUH H4 H4 H 0 1 N N N 44.139 6.101 4.710 1.254 -1.511 -0.731 H4 NUH 20 NUH H5 H5 H 0 1 N N N 43.535 5.617 0.269 -0.628 -1.771 1.518 H5 NUH 21 NUH H6 H6 H 0 1 N N N 40.090 6.867 4.657 -4.861 0.979 -1.244 H6 NUH 22 NUH H7 H7 H 0 1 N N N 39.570 8.196 3.567 -3.793 2.368 -0.929 H7 NUH 23 NUH H8 H8 H 0 1 N N N 38.809 6.575 3.432 -3.523 1.344 -2.360 H8 NUH 24 NUH H9 H9 H 0 1 N N N 47.679 4.858 7.263 5.837 -1.563 -1.155 H9 NUH 25 NUH H10 H10 H 0 1 N N N 47.298 3.386 6.306 5.378 0.156 -1.197 H10 NUH 26 NUH H11 H11 H 0 1 N N N 48.282 4.701 5.578 5.515 -0.691 0.363 H11 NUH 27 NUH H12 H12 H 0 1 N N N 41.563 6.628 -0.629 -3.031 -2.253 1.413 H12 NUH 28 NUH H13 H13 H 0 1 N N N 42.018 5.973 4.231 -1.234 1.622 -1.013 H13 NUH 29 # # 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 NUH C11 C10 DOUB N N 1 NUH C11 C12 SING N N 2 NUH O13 C12 DOUB N N 3 NUH C10 C9 SING N N 4 NUH C12 N14 SING N N 5 NUH C6 C5 DOUB Y N 6 NUH C6 C7 SING Y N 7 NUH C9 C7 SING N N 8 NUH C9 C16 DOUB N N 9 NUH C5 C4 SING Y N 10 NUH N14 C16 SING N N 11 NUH N14 C15 SING N N 12 NUH C7 C8 DOUB Y N 13 NUH C4 C3 DOUB Y N 14 NUH C8 C3 SING Y N 15 NUH C3 O2 SING N N 16 NUH O2 C1 SING N N 17 NUH C4 H1 SING N N 18 NUH C5 H2 SING N N 19 NUH C6 H3 SING N N 20 NUH C8 H4 SING N N 21 NUH C10 H5 SING N N 22 NUH C15 H6 SING N N 23 NUH C15 H7 SING N N 24 NUH C15 H8 SING N N 25 NUH C1 H9 SING N N 26 NUH C1 H10 SING N N 27 NUH C1 H11 SING N N 28 NUH C11 H12 SING N N 29 NUH C16 H13 SING N N 30 # # 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 NUH InChI InChI 1.03 "InChI=1S/C13H13NO2/c1-14-9-11(6-7-13(14)15)10-4-3-5-12(8-10)16-2/h3-9H,1-2H3" NUH InChIKey InChI 1.03 WBOQDJCUHPQCRG-UHFFFAOYSA-N NUH SMILES_CANONICAL CACTVS 3.385 "COc1cccc(c1)C2=CN(C)C(=O)C=C2" NUH SMILES CACTVS 3.385 "COc1cccc(c1)C2=CN(C)C(=O)C=C2" NUH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1C=C(C=CC1=O)c2cccc(c2)OC" NUH SMILES "OpenEye OEToolkits" 2.0.7 "CN1C=C(C=CC1=O)c2cccc(c2)OC" # _pdbx_chem_comp_identifier.comp_id NUH _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-(3-methoxyphenyl)-1-methyl-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 NUH "Create component" 2019-12-16 PDBE NUH "Initial release" 2020-01-15 RCSB NUH "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NUH _pdbx_chem_comp_synonyms.name "5-(1-(1,3-dimethoxypropan-2-yl)-5-morpholino-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##