data_28O # _chem_comp.id 28O _chem_comp.name "3-(3-tert-butyl-4-methoxyphenyl)pyridin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H19 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-10 _chem_comp.pdbx_modified_date 2013-10-04 _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 257.328 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 28O _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 4MK7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 28O C1 C1 C 0 1 Y N N -10.548 9.329 19.283 0.703 0.532 -0.065 C1 28O 1 28O C2 C2 C 0 1 Y N N -10.425 9.021 17.930 0.196 1.809 0.177 C2 28O 2 28O C3 C3 C 0 1 Y N N -9.287 9.372 17.226 -1.166 2.003 0.261 C3 28O 3 28O C4 C4 C 0 1 Y N N -8.250 10.037 17.881 -2.033 0.930 0.106 C4 28O 4 28O C5 C5 C 0 1 Y N N -8.369 10.416 19.232 -1.532 -0.343 -0.135 C5 28O 5 28O C6 C6 C 0 1 Y N N -9.531 10.046 19.908 -0.170 -0.544 -0.221 C6 28O 6 28O C7 C7 C 0 1 N N N -7.270 11.178 20.018 -2.476 -1.505 -0.303 C7 28O 7 28O C8 C8 C 0 1 N N N -7.806 11.686 21.369 -3.403 -1.241 -1.491 C8 28O 8 28O C9 C9 C 0 1 N N N -6.084 10.254 20.327 -1.673 -2.782 -0.556 C9 28O 9 28O C10 C10 C 0 1 N N N -6.752 12.412 19.260 -3.311 -1.671 0.968 C10 28O 10 28O O11 O11 O 0 1 N N N -7.031 10.266 17.298 -3.375 1.125 0.190 O11 28O 11 28O C12 C12 C 0 1 N N N -6.805 9.761 15.978 -3.823 2.458 0.440 C12 28O 12 28O C13 C13 C 0 1 N N N -11.709 8.847 20.078 2.167 0.320 -0.162 C13 28O 13 28O C14 C14 C 0 1 N N N -12.177 7.476 19.873 2.842 -0.483 0.790 C14 28O 14 28O O15 O15 O 0 1 N N N -11.701 6.659 19.077 2.220 -1.008 1.698 O15 28O 15 28O N16 N16 N 0 1 N N N -13.252 7.110 20.695 4.172 -0.666 0.688 N16 28O 16 28O C18 C18 C 0 1 N N N -13.834 7.920 21.620 4.883 -0.091 -0.316 C18 28O 17 28O C19 C19 C 0 1 N N N -13.388 9.186 21.809 4.277 0.684 -1.246 C19 28O 18 28O C20 C20 C 0 1 N N N -12.313 9.651 21.020 2.896 0.901 -1.187 C20 28O 19 28O H1 H1 H 0 1 N N N -11.227 8.503 17.425 0.870 2.644 0.299 H1 28O 20 28O H2 H2 H 0 1 N N N -9.202 9.133 16.176 -1.560 2.991 0.448 H2 28O 21 28O H3 H3 H 0 1 N N N -9.645 10.323 20.945 0.219 -1.533 -0.413 H3 28O 22 28O H4 H4 H 0 1 N N N -7.007 12.221 21.903 -2.808 -1.123 -2.397 H4 28O 23 28O H5 H5 H 0 1 N N N -8.651 12.368 21.195 -4.087 -2.082 -1.612 H5 28O 24 28O H6 H6 H 0 1 N N N -8.143 10.832 21.974 -3.975 -0.331 -1.311 H6 28O 25 28O H7 H7 H 0 1 N N N -5.318 10.814 20.884 -1.013 -2.970 0.291 H7 28O 26 28O H8 H8 H 0 1 N N N -6.430 9.404 20.933 -2.357 -3.623 -0.677 H8 28O 27 28O H9 H9 H 0 1 N N N -5.654 9.882 19.385 -1.079 -2.664 -1.462 H9 28O 28 28O H10 H10 H 0 1 N N N -5.978 12.913 19.860 -3.883 -0.760 1.149 H10 28O 29 28O H11 H11 H 0 1 N N N -6.323 12.097 18.297 -3.995 -2.511 0.847 H11 28O 30 28O H12 H12 H 0 1 N N N -7.585 13.108 19.081 -2.651 -1.858 1.815 H12 28O 31 28O H13 H13 H 0 1 N N N -5.788 10.025 15.653 -3.482 3.113 -0.362 H13 28O 32 28O H14 H14 H 0 1 N N N -6.917 8.667 15.980 -4.912 2.474 0.483 H14 28O 33 28O H15 H15 H 0 1 N N N -7.537 10.203 15.286 -3.416 2.806 1.390 H15 28O 34 28O H17 H17 H 0 1 N N N -13.618 6.185 20.594 4.630 -1.217 1.342 H17 28O 35 28O H16 H16 H 0 1 N N N -14.660 7.551 22.210 5.948 -0.255 -0.373 H16 28O 36 28O H18 H18 H 0 1 N N N -13.846 9.826 22.548 4.860 1.133 -2.037 H18 28O 37 28O H19 H19 H 0 1 N N N -11.956 10.661 21.158 2.405 1.515 -1.929 H19 28O 38 # 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 28O C12 O11 SING N N 1 28O C3 C4 DOUB Y N 2 28O C3 C2 SING Y N 3 28O O11 C4 SING N N 4 28O C4 C5 SING Y N 5 28O C2 C1 DOUB Y N 6 28O O15 C14 DOUB N N 7 28O C5 C6 DOUB Y N 8 28O C5 C7 SING N N 9 28O C10 C7 SING N N 10 28O C1 C6 SING Y N 11 28O C1 C13 SING N N 12 28O C14 C13 SING N N 13 28O C14 N16 SING N N 14 28O C7 C9 SING N N 15 28O C7 C8 SING N N 16 28O C13 C20 DOUB N N 17 28O N16 C18 SING N N 18 28O C20 C19 SING N N 19 28O C18 C19 DOUB N N 20 28O C2 H1 SING N N 21 28O C3 H2 SING N N 22 28O C6 H3 SING N N 23 28O C8 H4 SING N N 24 28O C8 H5 SING N N 25 28O C8 H6 SING N N 26 28O C9 H7 SING N N 27 28O C9 H8 SING N N 28 28O C9 H9 SING N N 29 28O C10 H10 SING N N 30 28O C10 H11 SING N N 31 28O C10 H12 SING N N 32 28O C12 H13 SING N N 33 28O C12 H14 SING N N 34 28O C12 H15 SING N N 35 28O N16 H17 SING N N 36 28O C18 H16 SING N N 37 28O C19 H18 SING N N 38 28O C20 H19 SING N N 39 # 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 28O SMILES ACDLabs 12.01 "O=C2C(c1cc(c(OC)cc1)C(C)(C)C)=CC=CN2" 28O InChI InChI 1.03 "InChI=1S/C16H19NO2/c1-16(2,3)13-10-11(7-8-14(13)19-4)12-6-5-9-17-15(12)18/h5-10H,1-4H3,(H,17,18)" 28O InChIKey InChI 1.03 JFZKILSPVGSTPQ-UHFFFAOYSA-N 28O SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1C(C)(C)C)C2=CC=CNC2=O" 28O SMILES CACTVS 3.385 "COc1ccc(cc1C(C)(C)C)C2=CC=CNC2=O" 28O SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1cc(ccc1OC)C2=CC=CNC2=O" 28O SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1cc(ccc1OC)C2=CC=CNC2=O" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 28O "SYSTEMATIC NAME" ACDLabs 12.01 "3-(3-tert-butyl-4-methoxyphenyl)pyridin-2(1H)-one" 28O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-(3-tert-butyl-4-methoxy-phenyl)-1H-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 28O "Create component" 2013-09-10 RCSB 28O "Initial release" 2013-10-09 RCSB #