data_GTR
# 
_chem_comp.id                                    GTR 
_chem_comp.name                                  "GALACTURONIC ACID" 
_chem_comp.type                                  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                     2001-11-15 
_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                     GTR 
_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        1KCC 
_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 
GTR C1  C1  C 0 1 N N R 17.771 46.226 -4.721 -1.225 1.342  0.017  C1  GTR 1  
GTR C2  C2  C 0 1 N N R 18.574 46.641 -5.943 -1.865 0.217  -0.800 C2  GTR 2  
GTR C3  C3  C 0 1 N N S 19.030 45.471 -6.656 -1.182 -1.109 -0.445 C3  GTR 3  
GTR C4  C4  C 0 1 N N R 19.890 44.533 -5.756 0.330  -0.946 -0.631 C4  GTR 4  
GTR C5  C5  C 0 1 N N S 19.018 44.243 -4.519 0.805  0.266  0.173  C5  GTR 5  
GTR C6  C6  C 0 1 N N N 19.792 43.426 -3.504 2.297  0.414  0.023  C6  GTR 6  
GTR O1  O1  O 0 1 N Y N 17.334 47.338 -4.000 -1.368 1.058  1.410  O1  GTR 7  
GTR O2  O2  O 0 1 N N N 17.743 47.469 -6.782 -3.258 0.135  -0.491 O2  GTR 8  
GTR O3  O3  O 0 1 N N N 19.865 45.897 -7.815 -1.465 -1.445 0.915  O3  GTR 9  
GTR O4  O4  O 0 1 N N N 21.126 45.178 -5.414 0.998  -2.120 -0.165 O4  GTR 10 
GTR O5  O5  O 0 1 N N N 18.600 45.458 -3.858 0.161  1.445  -0.306 O5  GTR 11 
GTR O61 O61 O 0 1 N N N 20.156 43.888 -2.401 2.755  1.387  -0.528 O61 GTR 12 
GTR O62 O62 O 0 1 N N N 20.015 42.260 -3.851 3.117  -0.534 0.501  O62 GTR 13 
GTR H1  H1  H 0 1 N N N 16.902 45.649 -5.069 -1.722 2.284  -0.213 H1  GTR 14 
GTR H2  H2  H 0 1 N N N 19.462 47.214 -5.637 -1.737 0.421  -1.863 H2  GTR 15 
GTR H3  H3  H 0 1 N N N 18.138 44.917 -6.985 -1.549 -1.898 -1.101 H3  GTR 16 
GTR H4  H4  H 0 1 N N N 20.169 43.596 -6.260 0.555  -0.794 -1.687 H4  GTR 17 
GTR H5  H5  H 0 1 N N N 18.136 43.694 -4.882 0.560  0.121  1.225  H5  GTR 18 
GTR HO1 HO1 H 0 1 N N N 17.235 47.104 -3.085 -0.957 1.791  1.889  HO1 GTR 19 
GTR HO2 HO2 H 0 1 N N N 16.924 47.651 -6.336 -3.648 0.988  -0.729 HO2 GTR 20 
GTR HO3 HO3 H 0 1 N N N 19.316 45.988 -8.585 -2.425 -1.537 0.986  HO3 GTR 21 
GTR HO4 HO4 H 0 1 N N N 21.638 45.320 -6.202 1.945  -1.973 -0.293 HO4 GTR 22 
GTR HO6 HO6 H 0 1 N N N 20.487 41.809 -3.161 4.074  -0.439 0.405  HO6 GTR 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 
GTR C1  C2  SING N N 1  
GTR C1  O1  SING N N 2  
GTR C1  O5  SING N N 3  
GTR C1  H1  SING N N 4  
GTR C2  C3  SING N N 5  
GTR C2  O2  SING N N 6  
GTR C2  H2  SING N N 7  
GTR C3  C4  SING N N 8  
GTR C3  O3  SING N N 9  
GTR C3  H3  SING N N 10 
GTR C4  C5  SING N N 11 
GTR C4  O4  SING N N 12 
GTR C4  H4  SING N N 13 
GTR C5  C6  SING N N 14 
GTR C5  O5  SING N N 15 
GTR C5  H5  SING N N 16 
GTR C6  O61 DOUB N N 17 
GTR C6  O62 SING N N 18 
GTR O1  HO1 SING N N 19 
GTR O2  HO2 SING N N 20 
GTR O3  HO3 SING N N 21 
GTR O4  HO4 SING N N 22 
GTR O62 HO6 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 
GTR SMILES           ACDLabs              10.04 O=C(O)C1OC(O)C(O)C(O)C1O                                                                             
GTR 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 
GTR InChIKey         InChI                1.02b AEMOLEFTQBMNLQ-SOKNTKPSDP                                                                            
GTR SMILES_CANONICAL CACTVS               3.341 O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O                                                       
GTR SMILES           CACTVS               3.341 O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O                                                              
GTR 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                                                     
GTR 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 
GTR "SYSTEMATIC NAME" ACDLabs              10.04 "beta-D-galactopyranuronic acid"                               
GTR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid" 
# 
