data_9WB # _chem_comp.id 9WB _chem_comp.name "2,6-dimethyl-3-phenyl-1~{H}-pyridin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-19 _chem_comp.pdbx_modified_date 2018-02-09 _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 199.248 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9WB _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 5OIQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 9WB C10 C1 C 0 1 N N N -7.324 4.998 6.389 0.232 -0.015 0.006 C10 9WB 1 9WB C21 C2 C 0 1 Y N N -8.996 3.755 3.256 -3.333 0.645 0.997 C21 9WB 2 9WB C01 C3 C 0 1 N N N -5.452 7.685 9.147 4.504 0.076 -0.016 C01 9WB 3 9WB C05 C4 C 0 1 N N N -6.030 6.701 8.195 2.999 0.004 -0.002 C05 9WB 4 9WB C06 C5 C 0 1 N N N -5.335 5.668 7.669 2.398 -1.191 0.187 C06 9WB 5 9WB C08 C6 C 0 1 N N N -5.933 4.753 6.737 0.985 -1.260 0.201 C08 9WB 6 9WB O09 O1 O 0 1 N N N -5.305 3.820 6.289 0.409 -2.324 0.370 O09 9WB 7 9WB C11 C7 C 0 1 N N N -8.008 6.062 6.953 0.928 1.144 -0.178 C11 9WB 8 9WB C12 C8 C 0 1 N N N -9.431 6.455 6.691 0.185 2.439 -0.380 C12 9WB 9 9WB N16 N1 N 0 1 N N N -7.327 6.893 7.820 2.282 1.138 -0.179 N16 9WB 10 9WB C18 C9 C 0 1 Y N N -7.997 4.104 5.417 -1.251 -0.018 0.004 C18 9WB 11 9WB C19 C10 C 0 1 Y N N -8.303 4.561 4.138 -1.954 0.651 1.004 C19 9WB 12 9WB C23 C11 C 0 1 Y N N -9.384 2.488 3.632 -4.019 -0.024 -0.000 C23 9WB 13 9WB C25 C12 C 0 1 Y N N -9.091 2.024 4.897 -3.328 -0.690 -0.996 C25 9WB 14 9WB C27 C13 C 0 1 Y N N -8.412 2.829 5.793 -1.947 -0.690 -0.999 C27 9WB 15 9WB H22 H1 H 0 1 N N N -9.235 4.120 2.268 -3.879 1.159 1.775 H22 9WB 16 9WB H02 H2 H 0 1 N N N -6.220 8.423 9.424 4.917 -0.921 0.140 H02 9WB 17 9WB H03 H3 H 0 1 N N N -5.105 7.161 10.050 4.841 0.462 -0.979 H03 9WB 18 9WB H04 H4 H 0 1 N N N -4.604 8.200 8.672 4.844 0.739 0.780 H04 9WB 19 9WB H07 H5 H 0 1 N N N -4.304 5.527 7.957 2.990 -2.083 0.326 H07 9WB 20 9WB H13 H6 H 0 1 N N N -9.683 7.343 7.290 0.008 2.911 0.586 H13 9WB 21 9WB H14 H7 H 0 1 N N N -9.557 6.685 5.623 0.779 3.105 -1.007 H14 9WB 22 9WB H15 H8 H 0 1 N N N -10.097 5.625 6.968 -0.770 2.238 -0.867 H15 9WB 23 9WB H17 H9 H 0 1 N N N -7.813 7.682 8.195 2.753 1.976 -0.312 H17 9WB 24 9WB H20 H10 H 0 1 N N N -7.997 5.551 3.834 -1.419 1.174 1.784 H20 9WB 25 9WB H24 H11 H 0 1 N N N -9.918 1.858 2.936 -5.100 -0.027 -0.002 H24 9WB 26 9WB H26 H12 H 0 1 N N N -9.393 1.029 5.189 -3.868 -1.211 -1.773 H26 9WB 27 9WB H28 H13 H 0 1 N N N -8.203 2.467 6.789 -1.408 -1.210 -1.777 H28 9WB 28 # 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 9WB C21 C23 DOUB Y N 1 9WB C21 C19 SING Y N 2 9WB C23 C25 SING Y N 3 9WB C19 C18 DOUB Y N 4 9WB C25 C27 DOUB Y N 5 9WB C18 C27 SING Y N 6 9WB C18 C10 SING N N 7 9WB O09 C08 DOUB N N 8 9WB C10 C08 SING N N 9 9WB C10 C11 DOUB N N 10 9WB C12 C11 SING N N 11 9WB C08 C06 SING N N 12 9WB C11 N16 SING N N 13 9WB C06 C05 DOUB N N 14 9WB N16 C05 SING N N 15 9WB C05 C01 SING N N 16 9WB C21 H22 SING N N 17 9WB C01 H02 SING N N 18 9WB C01 H03 SING N N 19 9WB C01 H04 SING N N 20 9WB C06 H07 SING N N 21 9WB C12 H13 SING N N 22 9WB C12 H14 SING N N 23 9WB C12 H15 SING N N 24 9WB N16 H17 SING N N 25 9WB C19 H20 SING N N 26 9WB C23 H24 SING N N 27 9WB C25 H26 SING N N 28 9WB C27 H28 SING N N 29 # 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 9WB InChI InChI 1.03 "InChI=1S/C13H13NO/c1-9-8-12(15)13(10(2)14-9)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,14,15)" 9WB InChIKey InChI 1.03 OGQGCZKEXJDIHR-UHFFFAOYSA-N 9WB SMILES_CANONICAL CACTVS 3.385 "CC1=CC(=O)C(=C(C)N1)c2ccccc2" 9WB SMILES CACTVS 3.385 "CC1=CC(=O)C(=C(C)N1)c2ccccc2" 9WB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=CC(=O)C(=C(N1)C)c2ccccc2" 9WB SMILES "OpenEye OEToolkits" 2.0.6 "CC1=CC(=O)C(=C(N1)C)c2ccccc2" # 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 9WB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2,6-dimethyl-3-phenyl-1~{H}-pyridin-4-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 9WB "Create component" 2017-07-19 EBI 9WB "Initial release" 2018-02-14 RCSB #