data_KOJ # _chem_comp.id KOJ _chem_comp.name "5-HYDROXY-2-(HYDROXYMETHYL)-4H-PYRAN-4-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-11-23 _chem_comp.pdbx_modified_date 2011-06-04 _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 142.109 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KOJ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1GQH _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 KOJ C1 C1 C 0 1 Y N N 65.276 10.378 74.792 1.464 0.094 -0.613 C1 KOJ 1 KOJ C2 C2 C 0 1 Y N N 64.885 9.084 75.083 0.502 -0.033 -1.554 C2 KOJ 2 KOJ C3 C3 C 0 1 Y N N 65.601 8.064 74.560 -0.860 -0.015 -1.149 C3 KOJ 3 KOJ C4 C4 C 0 1 Y N N 66.705 8.334 73.750 -1.146 0.135 0.230 C4 KOJ 4 KOJ C5 C5 C 0 1 Y N N 67.087 9.645 73.493 -0.123 0.256 1.101 C5 KOJ 5 KOJ C6 C6 C 0 1 N N N 68.260 9.955 72.646 -0.415 0.417 2.570 C6 KOJ 6 KOJ O2 O2 O 0 1 N N N 63.837 8.782 75.843 0.832 -0.175 -2.866 O2 KOJ 7 KOJ O3 O3 O 0 1 N N N 65.180 6.845 74.844 -1.760 -0.127 -1.967 O3 KOJ 8 KOJ O5 O5 O 0 1 Y N N 66.424 10.595 73.953 1.146 0.240 0.680 O5 KOJ 9 KOJ O6 O6 O 0 1 N N N 68.109 10.802 71.631 0.177 -0.661 3.295 O6 KOJ 10 KOJ H1 H1 H 0 1 N N N 64.713 11.235 75.199 2.503 0.082 -0.908 H1 KOJ 11 KOJ H4 H4 H 0 1 N N N 67.279 7.501 73.311 -2.168 0.153 0.580 H4 KOJ 12 KOJ H6C1 1H6C H 0 0 N N N 68.688 9.001 72.259 -1.493 0.413 2.729 H6C1 KOJ 13 KOJ H6C2 2H6C H 0 0 N N N 69.090 10.316 73.297 -0.000 1.362 2.922 H6C2 KOJ 14 KOJ H2 H2 H 0 1 N N N 63.334 9.499 76.211 1.798 -0.160 -2.914 H2 KOJ 15 KOJ H6 H6 H 0 1 N N N 68.862 11.001 71.087 -0.032 -0.520 4.229 H6 KOJ 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 KOJ C1 C2 DOUB Y N 1 KOJ C1 O5 SING Y N 2 KOJ C1 H1 SING N N 3 KOJ C2 C3 SING Y N 4 KOJ C2 O2 SING N N 5 KOJ C3 C4 SING Y N 6 KOJ C3 O3 DOUB N N 7 KOJ C4 C5 DOUB Y N 8 KOJ C4 H4 SING N N 9 KOJ C5 C6 SING N N 10 KOJ C5 O5 SING Y N 11 KOJ C6 O6 SING N N 12 KOJ C6 H6C1 SING N N 13 KOJ C6 H6C2 SING N N 14 KOJ O2 H2 SING N N 15 KOJ O6 H6 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 KOJ SMILES ACDLabs 10.04 "O=C1C=C(OC=C1O)CO" KOJ SMILES_CANONICAL CACTVS 3.341 "OCC1=CC(=O)C(=CO1)O" KOJ SMILES CACTVS 3.341 "OCC1=CC(=O)C(=CO1)O" KOJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=C(OC=C(C1=O)O)CO" KOJ SMILES "OpenEye OEToolkits" 1.5.0 "C1=C(OC=C(C1=O)O)CO" KOJ InChI InChI 1.03 "InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2" KOJ InChIKey InChI 1.03 BEJNERDRQOWKJM-UHFFFAOYSA-N # 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 KOJ "SYSTEMATIC NAME" ACDLabs 10.04 "5-hydroxy-2-(hydroxymethyl)-4H-pyran-4-one" KOJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-hydroxy-2-(hydroxymethyl)pyran-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 KOJ "Create component" 2001-11-23 EBI KOJ "Modify descriptor" 2011-06-04 RCSB #