data_X48 # _chem_comp.id X48 _chem_comp.name "3-hydroxy-6-phenylpyridin-2(5H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H9 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-12 _chem_comp.pdbx_modified_date 2013-09-13 _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 187.195 _chem_comp.one_letter_code ? _chem_comp.three_letter_code X48 _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 4M5O _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 X48 O O O 0 1 N N N 10.022 22.194 -8.419 -2.714 -1.894 0.001 O X48 1 X48 C C C 0 1 N N N 10.231 21.755 -9.539 -2.089 -0.850 0.001 C X48 2 X48 N N N 0 1 N N N 10.902 22.519 -10.435 -0.748 -0.901 0.001 N X48 3 X48 C4 C4 C 0 1 N N N 11.157 22.050 -11.693 -0.002 0.172 0.001 C4 X48 4 X48 C3 C3 C 0 1 N N N 10.737 20.776 -12.076 -0.660 1.534 0.002 C3 X48 5 X48 C2 C2 C 0 1 N N N 10.046 20.002 -11.171 -2.173 1.585 0.003 C2 X48 6 X48 C1 C1 C 0 1 N N N 9.791 20.486 -9.919 -2.833 0.420 -0.003 C1 X48 7 X48 O1 O1 O 0 1 N N N 9.096 19.714 -8.991 -4.193 0.410 -0.003 O1 X48 8 X48 C5 C5 C 0 1 Y N N 11.939 22.956 -12.616 1.462 0.057 0.001 C5 X48 9 X48 C10 C10 C 0 1 Y N N 12.983 23.705 -12.068 2.069 -1.205 0.000 C10 X48 10 X48 C9 C9 C 0 1 Y N N 13.722 24.548 -12.881 3.443 -1.304 -0.001 C9 X48 11 X48 C8 C8 C 0 1 Y N N 13.418 24.631 -14.238 4.224 -0.161 -0.000 C8 X48 12 X48 C7 C7 C 0 1 Y N N 12.382 23.885 -14.788 3.632 1.090 0.001 C7 X48 13 X48 C6 C6 C 0 1 Y N N 11.635 23.043 -13.974 2.259 1.208 -0.004 C6 X48 14 X48 H1 H1 H 0 1 N N N 10.088 20.901 -12.955 -0.308 2.073 0.882 H1 X48 15 X48 H2 H2 H 0 1 N N N 11.637 20.212 -12.362 -0.308 2.074 -0.877 H2 X48 16 X48 H3 H3 H 0 1 N N N 9.707 19.015 -11.450 -2.701 2.527 0.004 H3 X48 17 X48 H4 H4 H 0 1 N N N 9.016 20.194 -8.175 -4.580 -0.476 -0.007 H4 X48 18 X48 H5 H5 H 0 1 N N N 13.213 23.627 -11.016 1.461 -2.098 0.001 H5 X48 19 X48 H6 H6 H 0 1 N N N 14.527 25.136 -12.466 3.913 -2.277 -0.001 H6 X48 20 X48 H7 H7 H 0 1 N N N 13.997 25.286 -14.873 5.301 -0.246 0.000 H7 X48 21 X48 H8 H8 H 0 1 N N N 12.159 23.960 -15.842 4.249 1.977 0.001 H8 X48 22 X48 H9 H9 H 0 1 N N N 10.826 22.461 -14.389 1.799 2.185 -0.004 H9 X48 23 # 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 X48 C7 C8 DOUB Y N 1 X48 C7 C6 SING Y N 2 X48 C8 C9 SING Y N 3 X48 C6 C5 DOUB Y N 4 X48 C9 C10 DOUB Y N 5 X48 C5 C10 SING Y N 6 X48 C5 C4 SING N N 7 X48 C3 C4 SING N N 8 X48 C3 C2 SING N N 9 X48 C4 N DOUB N N 10 X48 C2 C1 DOUB N N 11 X48 N C SING N N 12 X48 C1 C SING N N 13 X48 C1 O1 SING N N 14 X48 C O DOUB N N 15 X48 C3 H1 SING N N 16 X48 C3 H2 SING N N 17 X48 C2 H3 SING N N 18 X48 O1 H4 SING N N 19 X48 C10 H5 SING N N 20 X48 C9 H6 SING N N 21 X48 C8 H7 SING N N 22 X48 C7 H8 SING N N 23 X48 C6 H9 SING N N 24 # 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 X48 SMILES ACDLabs 12.01 "O=C2N=C(c1ccccc1)CC=C2O" X48 InChI InChI 1.03 "InChI=1S/C11H9NO2/c13-10-7-6-9(12-11(10)14)8-4-2-1-3-5-8/h1-5,7,13H,6H2" X48 InChIKey InChI 1.03 OERUTQQJGIUXIC-UHFFFAOYSA-N X48 SMILES_CANONICAL CACTVS 3.385 "OC1=CCC(=NC1=O)c2ccccc2" X48 SMILES CACTVS 3.385 "OC1=CCC(=NC1=O)c2ccccc2" X48 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C2=NC(=O)C(=CC2)O" X48 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C2=NC(=O)C(=CC2)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 X48 "SYSTEMATIC NAME" ACDLabs 12.01 "3-hydroxy-6-phenylpyridin-2(5H)-one" X48 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 5-oxidanyl-2-phenyl-3H-pyridin-6-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 X48 "Create component" 2013-08-12 RCSB X48 "Initial release" 2013-09-18 RCSB #