data_4HO
# 
_chem_comp.id                                    4HO 
_chem_comp.name                                  "1-hydroxy-4-methylpyridin-2(1H)-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H7 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-04-29 
_chem_comp.pdbx_modified_date                    2015-03-06 
_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                        125.125 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4HO 
_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        4Q8Z 
_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 
4HO O2 O2 O 0 1 N N N 14.131 0.478  15.957 -1.448 -1.721 0.001  O2 4HO 1  
4HO C1 C1 C 0 1 N N N 15.039 1.213  15.429 -0.649 -0.798 0.002  C1 4HO 2  
4HO C2 C2 C 0 1 N N N 14.885 2.635  15.409 0.731  -1.064 0.000  C2 4HO 3  
4HO C3 C3 C 0 1 N N N 15.846 3.403  14.884 1.612  -0.022 0.000  C3 4HO 4  
4HO C6 C6 C 0 1 N N N 15.679 4.917  14.854 3.097  -0.280 -0.002 C6 4HO 5  
4HO C4 C4 C 0 1 N N N 16.985 2.812  14.320 1.120  1.291  0.001  C4 4HO 6  
4HO C5 C5 C 0 1 N N N 17.126 1.445  14.328 -0.215 1.512  0.002  C5 4HO 7  
4HO N1 N1 N 0 1 N N N 16.136 0.647  14.891 -1.090 0.474  -0.002 N1 4HO 8  
4HO O1 O1 O 0 1 N N N 16.253 -0.697 14.858 -2.482 0.733  -0.002 O1 4HO 9  
4HO H1 H1 H 0 1 N N N 13.994 3.088  15.817 1.091  -2.082 -0.000 H1 4HO 10 
4HO H2 H2 H 0 1 N N N 14.731 5.192  15.340 3.454  -0.341 -1.030 H2 4HO 11 
4HO H3 H3 H 0 1 N N N 16.516 5.389  15.390 3.608  0.534  0.512  H3 4HO 12 
4HO H4 H4 H 0 1 N N N 15.669 5.264  13.810 3.303  -1.219 0.511  H4 4HO 13 
4HO H5 H5 H 0 1 N N N 17.752 3.431  13.879 1.807  2.125  0.005  H5 4HO 14 
4HO H6 H6 H 0 1 N N N 18.006 0.990  13.897 -0.588 2.526  0.003  H6 4HO 15 
4HO H7 H7 H 0 1 N N N 15.493 -1.092 15.269 -3.030 -0.064 -0.005 H7 4HO 16 
# 
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 
4HO C4 C5 DOUB N N 1  
4HO C4 C3 SING N N 2  
4HO C5 N1 SING N N 3  
4HO C6 C3 SING N N 4  
4HO O1 N1 SING N N 5  
4HO C3 C2 DOUB N N 6  
4HO N1 C1 SING N N 7  
4HO C2 C1 SING N N 8  
4HO C1 O2 DOUB N N 9  
4HO C2 H1 SING N N 10 
4HO C6 H2 SING N N 11 
4HO C6 H3 SING N N 12 
4HO C6 H4 SING N N 13 
4HO C4 H5 SING N N 14 
4HO C5 H6 SING N N 15 
4HO O1 H7 SING N N 16 
# 
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 
4HO SMILES           ACDLabs              12.01 "O=C1C=C(C=CN1O)C"                                  
4HO InChI            InChI                1.03  "InChI=1S/C6H7NO2/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3" 
4HO InChIKey         InChI                1.03  AFXHVMLWGXYZJA-UHFFFAOYSA-N                         
4HO SMILES_CANONICAL CACTVS               3.385 "CC1=CC(=O)N(O)C=C1"                                
4HO SMILES           CACTVS               3.385 "CC1=CC(=O)N(O)C=C1"                                
4HO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=CC(=O)N(C=C1)O"                                
4HO SMILES           "OpenEye OEToolkits" 1.7.6 "CC1=CC(=O)N(C=C1)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 
4HO "SYSTEMATIC NAME" ACDLabs              12.01 "1-hydroxy-4-methylpyridin-2(1H)-one" 
4HO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 4-methyl-1-oxidanyl-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 
4HO "Create component" 2014-04-29 RCSB 
4HO "Initial release"  2015-03-11 RCSB 
# 
