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 #