data_GCU
# 
_chem_comp.id                                    GCU 
_chem_comp.name                                  "D-GLUCURONIC ACID" 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H10 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                     GCU 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1DBO 
_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 
GCU C1  C1  C 0 1 N N S 39.729 20.518 29.321 1.509  -0.087 -1.086 C1  GCU 1  
GCU C2  C2  C 0 1 N N R 39.080 20.336 30.727 0.272  -0.527 -1.873 C2  GCU 2  
GCU C3  C3  C 0 1 N N S 40.146 20.692 31.763 -0.970 0.115  -1.253 C3  GCU 3  
GCU C4  C4  C 0 1 N N S 41.360 19.767 31.557 -0.999 -0.216 0.242  C4  GCU 4  
GCU C5  C5  C 0 1 N N S 41.946 19.940 30.133 0.332  0.199  0.871  C5  GCU 5  
GCU C6  C6  C 0 1 N N N 43.143 19.019 29.872 0.300  -0.093 2.349  C6  GCU 6  
GCU O1  O1  O 0 1 N Y N 40.076 21.907 29.105 1.609  1.337  -1.116 O1  GCU 7  
GCU O2  O2  O 0 1 N N N 37.968 21.229 30.860 0.399  -0.109 -3.234 O2  GCU 8  
GCU O3  O3  O 0 1 N N N 39.649 20.463 33.087 -2.146 -0.400 -1.881 O3  GCU 9  
GCU O4  O4  O 0 1 N N N 42.393 20.112 32.486 -2.067 0.493  0.871  O4  GCU 10 
GCU O5  O5  O 0 1 N N N 40.885 19.632 29.179 1.400  -0.526 0.266  O5  GCU 11 
GCU O6A O6A O 0 1 N N N 44.364 19.572 30.019 1.110  -0.848 2.832  O6A GCU 12 
GCU O6B O6B O 0 1 N N N 43.020 17.856 29.565 -0.627 0.483  3.128  O6B GCU 13 
GCU H1  H1  H 0 1 N N N 38.992 20.233 28.533 2.400  -0.523 -1.538 H1  GCU 14 
GCU H2  H2  H 0 1 N N N 38.717 19.290 30.867 0.181  -1.612 -1.832 H2  GCU 15 
GCU H3  H3  H 0 1 N N N 40.422 21.765 31.641 -0.929 1.196  -1.387 H3  GCU 16 
GCU H4  H4  H 0 1 N N N 41.016 18.716 31.707 -1.146 -1.288 0.375  H4  GCU 17 
GCU H5  H5  H 0 1 N N N 42.313 20.987 30.025 0.487  1.267  0.717  H5  GCU 18 
GCU HO1 HO1 H 0 1 N N N 40.471 22.017 28.248 2.400  1.572  -0.612 HO1 GCU 19 
GCU HO2 HO2 H 0 1 N N N 37.572 21.118 31.716 1.192  -0.536 -3.585 HO2 GCU 20 
GCU HO3 HO3 H 0 1 N N N 40.311 20.684 33.730 -2.086 -0.169 -2.818 HO3 GCU 21 
GCU HO4 HO4 H 0 1 N N N 43.141 19.541 32.358 -2.044 0.260  1.809  HO4 GCU 22 
GCU HOB HOB H 0 1 N N N 43.761 17.285 29.403 -0.648 0.295  4.076  HOB GCU 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 
GCU C1  C2  SING N N 1  
GCU C1  O1  SING N N 2  
GCU C1  O5  SING N N 3  
GCU C1  H1  SING N N 4  
GCU C2  C3  SING N N 5  
GCU C2  O2  SING N N 6  
GCU C2  H2  SING N N 7  
GCU C3  C4  SING N N 8  
GCU C3  O3  SING N N 9  
GCU C3  H3  SING N N 10 
GCU C4  C5  SING N N 11 
GCU C4  O4  SING N N 12 
GCU C4  H4  SING N N 13 
GCU C5  C6  SING N N 14 
GCU C5  O5  SING N N 15 
GCU C5  H5  SING N N 16 
GCU C6  O6A DOUB N N 17 
GCU C6  O6B SING N N 18 
GCU O1  HO1 SING N N 19 
GCU O2  HO2 SING N N 20 
GCU O3  HO3 SING N N 21 
GCU O4  HO4 SING N N 22 
GCU O6B HOB 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 
GCU SMILES           ACDLabs              10.04 O=C(O)C1OC(O)C(O)C(O)C1O                                                                             
GCU 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 
GCU InChIKey         InChI                1.02b AEMOLEFTQBMNLQ-QVXLFJONDG                                                                            
GCU SMILES_CANONICAL CACTVS               3.341 O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O                                                       
GCU SMILES           CACTVS               3.341 O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O                                                              
GCU 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                                                   
GCU 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 
GCU "SYSTEMATIC NAME" ACDLabs              10.04 "alpha-D-glucopyranuronic acid"                                
GCU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid" 
# 
