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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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/f/h11,13H 
LGT InChIKey         InChI                1.02b DSLZVSRJTYRBFB-SIDYPTGCDG                                                                                    
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                                                                               
# 
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" 
# 
