data_LER # _chem_comp.id LER _chem_comp.name L-Erythrulose _chem_comp.type L-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C4 H8 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(3S)-1,3,4-trihydroxybutan-2-one" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-30 _chem_comp.pdbx_modified_date 2020-07-17 _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 120.104 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LER _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 4YTU _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 LER C1 C1 C 0 1 N N N 15.230 -18.057 13.876 -1.650 -0.862 -0.393 C1 LER 1 LER O1 O1 O 0 1 N N N 14.702 -17.075 13.006 -2.962 -0.558 0.084 O1 LER 2 LER C2 C2 C 0 1 N N N 15.819 -19.196 13.063 -0.718 0.273 -0.054 C2 LER 3 LER O2 O2 O 0 1 N N N 15.731 -19.190 11.832 -1.134 1.241 0.535 O2 LER 4 LER C3 C3 C 0 1 N N S 16.358 -20.433 13.772 0.734 0.199 -0.450 C3 LER 5 LER O3 O3 O 0 1 N N N 16.951 -21.299 12.818 1.324 1.496 -0.344 O3 LER 6 LER C4 C4 C 0 1 N N N 17.403 -20.032 14.824 1.468 -0.772 0.478 C4 LER 7 LER O4 O4 O 0 1 N N N 17.952 -21.196 15.432 2.816 -0.931 0.032 O4 LER 8 LER H11 H1 H 0 1 N N N 16.017 -17.608 14.500 -1.294 -1.778 0.080 H1 LER 9 LER H12 H2 H 0 1 N N N 14.427 -18.445 14.521 -1.679 -0.998 -1.474 H2 LER 10 LER HO1 H3 H 0 1 N N N 14.813 -17.357 12.105 -3.616 -1.247 -0.100 H3 LER 11 LER H3 H4 H 0 1 N N N 15.525 -20.941 14.280 0.813 -0.153 -1.479 H4 LER 12 LER HO3 H5 H 0 1 N N N 16.802 -20.958 11.944 1.290 1.872 0.546 H5 LER 13 LER H41 H6 H 0 1 N N N 18.208 -19.460 14.339 1.466 -0.375 1.493 H6 LER 14 LER H42 H7 H 0 1 N N N 16.924 -19.410 15.594 0.964 -1.738 0.465 H7 LER 15 LER HO4 H8 H 0 1 N N N 18.597 -20.941 16.081 3.341 -1.535 0.575 H8 LER 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 LER O2 C2 DOUB N N 1 LER O3 C3 SING N N 2 LER O1 C1 SING N N 3 LER C2 C3 SING N N 4 LER C2 C1 SING N N 5 LER C3 C4 SING N N 6 LER C4 O4 SING N N 7 LER C1 H11 SING N N 8 LER C1 H12 SING N N 9 LER O1 HO1 SING N N 10 LER C3 H3 SING N N 11 LER O3 HO3 SING N N 12 LER C4 H41 SING N N 13 LER C4 H42 SING N N 14 LER O4 HO4 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 LER SMILES ACDLabs 12.01 "C(O)C(C(CO)O)=O" LER InChI InChI 1.03 "InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m0/s1" LER InChIKey InChI 1.03 UQPHVQVXLPRNCX-VKHMYHEASA-N LER SMILES_CANONICAL CACTVS 3.385 "OC[C@H](O)C(=O)CO" LER SMILES CACTVS 3.385 "OC[CH](O)C(=O)CO" LER SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C([C@@H](C(=O)CO)O)O" LER SMILES "OpenEye OEToolkits" 1.9.2 "C(C(C(=O)CO)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 LER "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-1,3,4-trihydroxybutan-2-one" LER "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(3S)-1,3,4-tris(oxidanyl)butan-2-one" # # loop_ _pdbx_chem_comp_feature.comp_id _pdbx_chem_comp_feature.type _pdbx_chem_comp_feature.value _pdbx_chem_comp_feature.source _pdbx_chem_comp_feature.support LER "CARBOHYDRATE ISOMER" L PDB ? LER "CARBOHYDRATE PRIMARY CARBONYL GROUP" ketose PDB ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LER "Create component" 2015-03-30 PDBJ LER "Initial release" 2016-03-23 RCSB LER "Modify atom id" 2020-06-24 RCSB LER "Other modification" 2020-07-17 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LER _pdbx_chem_comp_synonyms.name "(3S)-1,3,4-trihydroxybutan-2-one" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##