data_H3M # _chem_comp.id H3M _chem_comp.name "(5R)-5-hydroxy-3-methylfuran-2(5H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-02 _chem_comp.pdbx_modified_date 2013-10-18 _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 114.099 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H3M _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 3VXL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 H3M O1 O1 O 0 1 N N N -30.817 14.848 -19.568 -1.525 1.601 0.174 O1 H3M 1 H3M C1 C1 C 0 1 N N N -31.830 14.475 -20.151 -0.639 0.792 -0.021 C1 H3M 2 H3M C4 C4 C 0 1 N N N -32.135 14.636 -21.569 -0.818 -0.663 -0.042 C4 H3M 3 H3M C5 C5 C 0 1 N N N -31.098 14.978 -22.578 -2.125 -1.381 0.174 C5 H3M 4 H3M C3 C3 C 0 1 N N N -33.440 14.346 -21.762 0.351 -1.251 -0.281 C3 H3M 5 H3M C2 C2 C 0 1 N N R -33.606 13.265 -20.707 1.375 -0.150 -0.431 C2 H3M 6 H3M O2 O2 O 0 1 N N N -32.931 13.722 -19.541 0.650 1.099 -0.255 O2 H3M 7 H3M O3 O3 O 0 1 N N N -34.872 12.677 -20.430 2.388 -0.282 0.568 O3 H3M 8 H3M H2 H2 H 0 1 N N N -30.138 15.156 -22.072 -2.916 -0.652 0.348 H2 H3M 9 H3M H3 H3 H 0 1 N N N -30.989 14.145 -23.288 -2.365 -1.973 -0.709 H3 H3M 10 H3M H4 H4 H 0 1 N N N -31.400 15.886 -23.121 -2.040 -2.038 1.039 H4 H3M 11 H3M H5 H5 H 0 1 N N N -34.154 14.760 -22.459 0.533 -2.313 -0.354 H5 H3M 12 H3M H7 H7 H 0 1 N N N -32.988 12.436 -21.082 1.822 -0.186 -1.424 H7 H3M 13 H3M H8 H8 H 0 1 N N N -34.776 12.026 -19.745 3.075 0.397 0.524 H8 H3M 14 # 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 H3M C5 C4 SING N N 1 H3M C3 C4 DOUB N N 2 H3M C3 C2 SING N N 3 H3M C4 C1 SING N N 4 H3M C2 O3 SING N N 5 H3M C2 O2 SING N N 6 H3M C1 O1 DOUB N N 7 H3M C1 O2 SING N N 8 H3M C5 H2 SING N N 9 H3M C5 H3 SING N N 10 H3M C5 H4 SING N N 11 H3M C3 H5 SING N N 12 H3M C2 H7 SING N N 13 H3M O3 H8 SING N N 14 # 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 H3M SMILES ACDLabs 12.01 "O=C1OC(O)C=C1C" H3M InChI InChI 1.03 "InChI=1S/C5H6O3/c1-3-2-4(6)8-5(3)7/h2,4,6H,1H3/t4-/m1/s1" H3M InChIKey InChI 1.03 HQIZYPQNJWENRT-SCSAIBSYSA-N H3M SMILES_CANONICAL CACTVS 3.370 "CC1=C[C@H](O)OC1=O" H3M SMILES CACTVS 3.370 "CC1=C[CH](O)OC1=O" H3M SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=C[C@@H](OC1=O)O" H3M SMILES "OpenEye OEToolkits" 1.7.6 "CC1=CC(OC1=O)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 H3M "SYSTEMATIC NAME" ACDLabs 12.01 "(5R)-5-hydroxy-3-methylfuran-2(5H)-one" H3M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-4-methyl-2-oxidanyl-2H-furan-5-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 H3M "Create component" 2012-10-02 PDBJ H3M "Initial release" 2013-10-23 RCSB #