data_LGU
# 
_chem_comp.id                                    LGU 
_chem_comp.name                                  ALPHA-L-GULURONATE 
_chem_comp.type                                  L-saccharide 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H10 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "alpha-L-gulopyranuronic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-12-18 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        194.139 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LGU 
_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        1J1N 
_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 
LGU C1  C1  C 0 1 N N R -31.418 21.217 10.217 -1.185 1.216  0.417  C1  LGU 1  
LGU C2  C2  C 0 1 N N S -31.138 19.765 10.636 -1.774 -0.158 0.746  C2  LGU 2  
LGU O2  O2  O 0 1 N N N -32.292 18.975 10.396 -3.192 -0.125 0.569  O2  LGU 3  
LGU C3  C3  C 0 1 N N S -29.958 19.183 9.855  -1.165 -1.204 -0.193 C3  LGU 4  
LGU O3  O3  O 0 1 N N N -30.322 18.981 8.492  -1.525 -0.902 -1.543 O3  LGU 5  
LGU C4  C4  C 0 1 N N S -28.758 20.120 9.934  0.359  -1.176 -0.050 C4  LGU 6  
LGU O4  O4  O 0 1 N N N -28.252 20.155 11.280 0.721  -1.542 1.283  O4  LGU 7  
LGU C5  C5  C 0 1 N N R -29.129 21.536 9.509  0.866  0.237  -0.348 C5  LGU 8  
LGU O5  O5  O 0 1 N N N -30.226 22.020 10.319 0.238  1.164  0.540  O5  LGU 9  
LGU C6  C6  C 0 1 N N N -27.927 22.450 9.683  2.360  0.287  -0.152 C6  LGU 10 
LGU O6A O6A O 0 1 N N N -28.028 23.443 10.433 3.166  -0.429 -0.951 O6A LGU 11 
LGU O6B O6B O 0 1 N N N -26.872 22.154 9.087  2.832  0.973  0.724  O6B LGU 12 
LGU O1  O1  O 0 1 N Y N -31.863 21.240 8.904  -1.536 1.577  -0.920 O1  LGU 13 
LGU H1  H1  H 0 1 N N N -32.185 21.630 10.889 -1.582 1.957  1.110  H1  LGU 14 
LGU H2  H2  H 0 1 N N N -30.886 19.756 11.707 -1.543 -0.416 1.780  H2  LGU 15 
LGU HO2 HO2 H 0 1 N N N -32.732 18.798 11.219 -3.643 0.521  1.130  HO2 LGU 16 
LGU H3  H3  H 0 1 N N N -29.686 18.215 10.302 -1.540 -2.193 0.071  H3  LGU 17 
LGU HO3 HO3 H 0 1 N N N -31.268 18.936 8.420  -2.478 -0.895 -1.704 HO3 LGU 18 
LGU H4  H4  H 0 1 N N N -27.989 19.736 9.248  0.804  -1.880 -0.754 H4  LGU 19 
LGU HO4 HO4 H 0 1 N N N -27.302 20.163 11.262 1.674  -1.546 1.445  HO4 LGU 20 
LGU H5  H5  H 0 1 N N N -29.435 21.528 8.452  0.626  0.500  -1.378 H5  LGU 21 
LGU H9  H9  H 0 1 N N N -27.198 23.904 10.462 4.117  -0.365 -0.787 H9  LGU 22 
LGU H10 H10 H 0 1 N Y N -32.813 21.245 8.891  -1.195 2.439  -1.197 H10 LGU 23 
# 
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 
LGU C1  C2  SING N N 1  
LGU C1  O5  SING N N 2  
LGU C1  O1  SING N N 3  
LGU C1  H1  SING N N 4  
LGU C2  O2  SING N N 5  
LGU C2  C3  SING N N 6  
LGU C2  H2  SING N N 7  
LGU O2  HO2 SING N N 8  
LGU C3  O3  SING N N 9  
LGU C3  C4  SING N N 10 
LGU C3  H3  SING N N 11 
LGU O3  HO3 SING N N 12 
LGU C4  O4  SING N N 13 
LGU C4  C5  SING N N 14 
LGU C4  H4  SING N N 15 
LGU O4  HO4 SING N N 16 
LGU C5  O5  SING N N 17 
LGU C5  C6  SING N N 18 
LGU C5  H5  SING N N 19 
LGU C6  O6A SING N N 20 
LGU C6  O6B DOUB N N 21 
LGU O6A H9  SING N N 22 
LGU O1  H10 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 
LGU SMILES           ACDLabs              10.04 O=C(O)C1OC(O)C(O)C(O)C1O                                                                             
LGU InChI            InChI                1.02b InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3-,4+,6+/m0/s1/f/h10H 
LGU InChIKey         InChI                1.02b AEMOLEFTQBMNLQ-NZEQKNCDDY                                                                            
LGU SMILES_CANONICAL CACTVS               3.341 O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@@H]1O)C(O)=O                                                      
LGU SMILES           CACTVS               3.341 O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O                                                              
LGU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [C@@H]1([C@@H]([C@@H](O[C@H]([C@H]1O)O)C(=O)O)O)O                                                    
LGU SMILES           "OpenEye OEToolkits" 1.5.0 C1(C(C(OC(C1O)O)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 
LGU "SYSTEMATIC NAME" ACDLabs              10.04 "alpha-L-gulopyranuronic acid"                                 
LGU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid" 
# 
