data_LGT # _chem_comp.id LGT _chem_comp.name "L-GLUCARIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H10 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-05-15 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 210.139 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LGT _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 LGT O1A O1A O 0 1 N N N -16.912 26.704 41.738 -3.852 -0.534 -0.426 O1A LGT 1 LGT C1 C1 C 0 1 N N N -16.970 25.475 41.947 -3.125 0.200 0.199 C1 LGT 2 LGT O1B O1B O 0 1 N N N -15.978 24.758 42.152 -3.506 1.461 0.460 O1B LGT 3 LGT C2 C2 C 0 1 N N S -18.369 24.784 41.933 -1.791 -0.300 0.692 C2 LGT 4 LGT O2 O2 O 0 1 N N N -18.346 23.527 42.634 -1.668 -1.693 0.399 O2 LGT 5 LGT C3 C3 C 0 1 N N R -19.467 25.642 42.545 -0.668 0.469 -0.006 C3 LGT 6 LGT O3 O3 O 0 1 N N N -19.280 25.670 43.951 -0.827 0.365 -1.422 O3 LGT 7 LGT C4 C4 C 0 1 N N R -20.895 25.112 42.258 0.684 -0.122 0.400 C4 LGT 8 LGT O4 O4 O 0 1 N N N -21.108 23.871 42.966 0.694 -1.523 0.120 O4 LGT 9 LGT C5 C5 C 0 1 N N R -22.019 26.079 42.653 1.799 0.564 -0.392 C5 LGT 10 LGT O5 O5 O 0 1 N N N -21.839 27.303 41.920 1.788 1.966 -0.112 O5 LGT 11 LGT C6 C6 C 0 1 N N N -23.405 25.491 42.332 3.130 -0.018 0.008 C6 LGT 12 LGT O6A O6A O 0 1 N N N -23.968 24.840 43.258 3.406 -1.305 -0.256 O6A LGT 13 LGT O6B O6B O 0 1 N N N -23.871 25.670 41.185 3.949 0.674 0.566 O6B LGT 14 LGT HO1B HO1B H 0 0 N N N -15.191 25.290 42.123 -4.372 1.735 0.126 HO1B LGT 15 LGT H2 H2 H 0 1 N N N -18.596 24.626 40.868 -1.722 -0.148 1.769 H2 LGT 16 LGT HO2 HO2 H 0 1 N N N -18.341 22.814 42.006 -1.721 -1.903 -0.544 HO2 LGT 17 LGT H3 H3 H 0 1 N N N -19.390 26.641 42.090 -0.709 1.518 0.288 H3 LGT 18 LGT HO3 HO3 H 0 1 N N N -18.351 25.676 44.147 -0.801 -0.542 -1.755 HO3 LGT 19 LGT H4 H4 H 0 1 N N N -20.943 24.980 41.167 0.844 0.037 1.466 H4 LGT 20 LGT HO4 HO4 H 0 1 N N N -21.155 23.155 42.344 0.556 -1.739 -0.812 HO4 LGT 21 LGT H5 H5 H 0 1 N N N -21.972 26.258 43.737 1.638 0.405 -1.458 H5 LGT 22 LGT HO5 HO5 H 0 1 N N N -21.799 28.033 42.527 1.926 2.182 0.820 HO5 LGT 23 LGT HO6A HO6A H 0 0 N N N -24.802 24.506 42.949 4.273 -1.633 0.020 HO6A LGT 24 # 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 LGT O1A C1 DOUB N N 1 LGT C1 C2 SING N N 2 LGT C1 O1B SING N N 3 LGT O1B HO1B SING N N 4 LGT C2 C3 SING N N 5 LGT C2 O2 SING N N 6 LGT C2 H2 SING N N 7 LGT O2 HO2 SING N N 8 LGT C3 C4 SING N N 9 LGT C3 O3 SING N N 10 LGT C3 H3 SING N N 11 LGT O3 HO3 SING N N 12 LGT C4 C5 SING N N 13 LGT C4 O4 SING N N 14 LGT C4 H4 SING N N 15 LGT O4 HO4 SING N N 16 LGT C5 O5 SING N N 17 LGT C5 C6 SING N N 18 LGT C5 H5 SING N N 19 LGT O5 HO5 SING N N 20 LGT C6 O6B DOUB N N 21 LGT C6 O6A SING N N 22 LGT O6A HO6A SING N N 23 # 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 LGT SMILES ACDLabs 10.04 "O=C(O)C(O)C(O)C(O)C(O)C(=O)O" LGT SMILES_CANONICAL CACTVS 3.341 "O[C@H]([C@@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O" LGT SMILES CACTVS 3.341 "O[CH]([CH](O)[CH](O)C(O)=O)[CH](O)C(O)=O" LGT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[C@@H]([C@H]([C@H](C(=O)O)O)O)([C@@H](C(=O)O)O)O" LGT SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O" LGT InChI InChI 1.03 "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m1/s1" LGT InChIKey InChI 1.03 DSLZVSRJTYRBFB-AJSXGEPRSA-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 LGT "SYSTEMATIC NAME" ACDLabs 10.04 "L-glucaric acid" LGT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyhexanedioic 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 LGT "Create component" 2007-05-15 RCSB LGT "Modify descriptor" 2011-06-04 RCSB #