data_SHF # _chem_comp.id SHF _chem_comp.name "LAEVULINIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H8 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "LEVULINIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 116.115 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SHF _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 1H7N _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 SHF C4 C4 C 0 1 N N N 19.412 24.768 16.284 -1.936 -0.075 -0.001 C4 SHF 1 SHF C5 C5 C 0 1 N N N 19.191 25.162 17.732 -3.159 0.807 -0.001 C5 SHF 2 SHF C3 C3 C 0 1 N N N 19.771 25.848 15.276 -0.562 0.544 -0.000 C3 SHF 3 SHF C2 C2 C 0 1 N N N 21.270 25.920 15.035 0.495 -0.563 -0.001 C2 SHF 4 SHF C1 C1 C 0 1 N N N 21.644 26.849 13.884 1.869 0.055 -0.000 C1 SHF 5 SHF O4 O4 O 0 1 N Y N 19.286 23.530 15.910 -2.058 -1.276 0.002 O4 SHF 6 SHF O1 O1 O 0 1 N N N 20.818 27.696 13.474 1.991 1.257 0.002 O1 SHF 7 SHF OH1 OH1 O 0 1 N N N 22.786 26.714 13.396 2.958 -0.730 -0.001 OH1 SHF 8 SHF H51 H51 H 0 1 N N N 18.932 24.269 18.320 -3.153 1.437 -0.890 H51 SHF 9 SHF H52 H52 H 0 1 N N N 20.111 25.611 18.134 -4.054 0.185 -0.002 H52 SHF 10 SHF H53 H53 H 0 1 N N N 18.370 25.892 17.792 -3.153 1.435 0.890 H53 SHF 11 SHF H31 H31 H 0 1 N N N 19.267 25.627 14.323 -0.441 1.162 -0.889 H31 SHF 12 SHF H32 H32 H 0 1 N N N 19.425 26.820 15.657 -0.442 1.160 0.891 H32 SHF 13 SHF H21 H21 H 0 1 N N N 21.755 26.285 15.952 0.374 -1.182 0.888 H21 SHF 14 SHF H22 H22 H 0 1 N N N 21.637 24.909 14.803 0.375 -1.179 -0.892 H22 SHF 15 SHF HO1 HO1 H 0 1 N N N 22.906 27.341 12.692 3.818 -0.287 0.000 HO1 SHF 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 SHF C4 C5 SING N N 1 SHF C4 C3 SING N N 2 SHF C4 O4 DOUB N N 3 SHF C5 H51 SING N N 4 SHF C5 H52 SING N N 5 SHF C5 H53 SING N N 6 SHF C3 C2 SING N N 7 SHF C3 H31 SING N N 8 SHF C3 H32 SING N N 9 SHF C2 C1 SING N N 10 SHF C2 H21 SING N N 11 SHF C2 H22 SING N N 12 SHF C1 O1 DOUB N N 13 SHF C1 OH1 SING N N 14 SHF OH1 HO1 SING N N 15 # # 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 SHF SMILES ACDLabs 12.01 "O=C(C)CCC(=O)O" SHF InChI InChI 1.03 "InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)" SHF InChIKey InChI 1.03 JOOXCMJARBKPKM-UHFFFAOYSA-N SHF SMILES_CANONICAL CACTVS 3.370 "CC(=O)CCC(O)=O" SHF SMILES CACTVS 3.370 "CC(=O)CCC(O)=O" SHF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)CCC(=O)O" SHF SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)CCC(=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 SHF "SYSTEMATIC NAME" ACDLabs 12.01 "4-oxopentanoic acid" SHF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-oxidanylidenepentanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SHF "Create component" 1999-07-08 RCSB SHF "Modify descriptor" 2011-06-04 RCSB SHF "Modify synonyms" 2011-12-22 RCSB SHF "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SHF _pdbx_chem_comp_synonyms.name "LEVULINIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##