data_LTH # _chem_comp.id LTH _chem_comp.name "(2R,3S)-2,3,4-trihydroxybutanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H8 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "L-Threonic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-24 _chem_comp.pdbx_modified_date 2021-03-01 _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 136.103 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LTH _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 4PE6 _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 LTH O1 O1 O 0 1 N N N 45.990 34.961 70.652 2.058 1.407 0.560 O1 LTH 1 LTH C1 C1 C 0 1 N N N 44.816 35.473 70.766 1.703 0.176 0.162 C1 LTH 2 LTH O O2 O 0 1 N N N 43.776 35.057 70.212 2.423 -0.452 -0.577 O LTH 3 LTH C2 C2 C 0 1 N N R 44.629 36.657 71.746 0.405 -0.424 0.639 C2 LTH 4 LTH O2 O3 O 0 1 N N N 43.265 37.148 71.715 0.306 -1.774 0.179 O2 LTH 5 LTH C3 C3 C 0 1 N N S 45.538 37.820 71.408 -0.767 0.390 0.087 C3 LTH 6 LTH O3 O4 O 0 1 N N N 45.276 38.269 70.080 -0.664 0.467 -1.337 O3 LTH 7 LTH C4 C4 C 0 1 N N N 45.247 38.979 72.382 -2.084 -0.290 0.467 C4 LTH 8 LTH O4 O5 O 0 1 N N N 45.634 38.504 73.698 -3.179 0.529 0.052 O4 LTH 9 LTH H1 H1 H 0 1 N N N 45.952 34.207 70.075 2.900 1.750 0.228 H1 LTH 10 LTH H2 H2 H 0 1 N N N 44.870 36.306 72.760 0.376 -0.409 1.729 H2 LTH 11 LTH H3 H3 H 0 1 N N N 42.747 36.610 71.128 0.326 -1.863 -0.784 H3 LTH 12 LTH H4 H4 H 0 1 N N N 46.588 37.511 71.517 -0.742 1.395 0.508 H4 LTH 13 LTH H5 H5 H 0 1 N N N 45.849 38.998 69.873 -0.679 -0.392 -1.779 H5 LTH 14 LTH H6 H6 H 0 1 N N N 45.837 39.866 72.107 -2.148 -1.259 -0.027 H6 LTH 15 LTH H7 H7 H 0 1 N N N 44.176 39.231 72.367 -2.123 -0.429 1.547 H7 LTH 16 LTH H8 H8 H 0 1 N N N 45.474 39.185 74.341 -4.048 0.160 0.261 H8 LTH 17 # # 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 LTH O3 C3 SING N N 1 LTH O C1 DOUB N N 2 LTH O1 C1 SING N N 3 LTH C1 C2 SING N N 4 LTH C3 C2 SING N N 5 LTH C3 C4 SING N N 6 LTH O2 C2 SING N N 7 LTH C4 O4 SING N N 8 LTH O1 H1 SING N N 9 LTH C2 H2 SING N N 10 LTH O2 H3 SING N N 11 LTH C3 H4 SING N N 12 LTH O3 H5 SING N N 13 LTH C4 H6 SING N N 14 LTH C4 H7 SING N N 15 LTH O4 H8 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 LTH SMILES ACDLabs 12.01 "O=C(O)C(O)C(O)CO" LTH InChI InChI 1.03 "InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1" LTH InChIKey InChI 1.03 JPIJQSOTBSSVTP-STHAYSLISA-N LTH SMILES_CANONICAL CACTVS 3.385 "OC[C@H](O)[C@@H](O)C(O)=O" LTH SMILES CACTVS 3.385 "OC[CH](O)[CH](O)C(O)=O" LTH SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C([C@@H]([C@H](C(=O)O)O)O)O" LTH SMILES "OpenEye OEToolkits" 1.9.2 "C(C(C(C(=O)O)O)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 LTH "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,3S)-2,3,4-trihydroxybutanoic acid" LTH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R,3S)-2,3,4-tris(oxidanyl)butanoic 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 LTH "Create component" 2014-04-24 RCSB LTH "Initial release" 2014-05-07 RCSB LTH "Modify descriptor" 2014-09-05 RCSB LTH "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LTH _pdbx_chem_comp_synonyms.name "L-Threonic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##