data_LMR # _chem_comp.id LMR _chem_comp.name "(2S)-2-hydroxybutanedioic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H6 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms L-Malate _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-03-24 _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 134.087 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LMR _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 1CSC _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 LMR C1 C1 C 0 1 N N N 15.398 -6.169 -1.762 1.871 0.185 -0.054 C1 LMR 1 LMR O1A O1A O 0 1 N N N 15.605 -5.441 -2.708 2.636 -0.513 0.568 O1A LMR 2 LMR O1B O1B O 0 1 N N N 16.312 -6.786 -1.167 2.267 1.390 -0.494 O1B LMR 3 LMR C2 C2 C 0 1 N N S 14.113 -5.894 -1.047 0.473 -0.299 -0.341 C2 LMR 4 LMR O2 O2 O 0 1 N N N 13.051 -5.603 -2.091 0.331 -1.644 0.118 O2 LMR 5 LMR C3 C3 C 0 1 N N N 13.702 -6.903 0.015 -0.535 0.596 0.384 C3 LMR 6 LMR C4 C4 C 0 1 N N N 13.186 -8.222 -0.452 -1.935 0.189 -0.000 C4 LMR 7 LMR O4A O4A O 0 1 N N N 12.619 -8.958 0.406 -2.988 0.840 0.517 O4A LMR 8 LMR O4B O4B O 0 1 N N N 13.599 -8.663 -1.558 -2.108 -0.723 -0.774 O4B LMR 9 LMR H2 H2 H 0 1 N N N 14.263 -5.007 -0.414 0.288 -0.259 -1.414 H2 LMR 10 LMR HO2 HO2 H 0 1 N N N 12.201 -5.542 -1.671 0.482 -1.754 1.067 HO2 LMR 11 LMR H3 H3 H 0 1 N N N 14.595 -7.107 0.625 -0.408 0.489 1.461 H3 LMR 12 LMR H3A H3A H 0 1 N N N 12.856 -6.436 0.540 -0.368 1.635 0.100 H3A LMR 13 LMR H4 H4 H 0 1 N N N 17.147 -6.586 -1.574 3.174 1.655 -0.289 H4 LMR 14 LMR H5 H5 H 0 1 N N N 12.568 -9.848 0.077 -3.866 0.543 0.241 H5 LMR 15 # # 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 LMR C1 O1A DOUB N N 1 LMR C1 O1B SING N N 2 LMR C1 C2 SING N N 3 LMR C2 O2 SING N N 4 LMR C2 C3 SING N N 5 LMR C3 C4 SING N N 6 LMR C4 O4A SING N N 7 LMR C4 O4B DOUB N N 8 LMR C2 H2 SING N N 9 LMR O2 HO2 SING N N 10 LMR C3 H3 SING N N 11 LMR C3 H3A SING N N 12 LMR O1B H4 SING N N 13 LMR O4A H5 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 LMR SMILES ACDLabs 10.04 "O=C(O)CC(O)C(=O)O" LMR SMILES_CANONICAL CACTVS 3.341 "O[C@@H](CC(O)=O)C(O)=O" LMR SMILES CACTVS 3.341 "O[CH](CC(O)=O)C(O)=O" LMR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)O)C(=O)O" LMR SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)O)C(=O)O" LMR InChI InChI 1.03 "InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1" LMR InChIKey InChI 1.03 BJEPYKJPYRNKOW-REOHCLBHSA-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 LMR "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-hydroxybutanedioic acid" LMR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-hydroxybutanedioic 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 LMR "Create component" 2008-03-24 RCSB LMR "Modify descriptor" 2011-06-04 RCSB LMR "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LMR _pdbx_chem_comp_synonyms.name L-Malate _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##