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 
# 
