data_DG0
# 
_chem_comp.id                                    DG0 
_chem_comp.name                                  "4-O-alpha-D-galactopyranuronosyl-alpha-D-galactopyranuronic acid" 
_chem_comp.type                                  saccharide 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C12 H18 O13" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "DIGALACTURONIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-08-04 
_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                        370.264 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DG0 
_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        3DYB 
_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 
DG0 C1     C1     C 0 1 N N S -44.472 26.682 1.666  0.666  1.031  0.348  C1     DG0 1  
DG0 O1     O1     O 0 1 N N N -43.265 26.133 1.275  -0.347 0.215  -0.245 O1     DG0 2  
DG0 C2     C2     C 0 1 N N R -45.096 25.945 2.843  1.410  1.798  -0.748 C2     DG0 3  
DG0 O2     O2     O 0 1 N N N -45.359 24.609 2.476  0.479  2.582  -1.498 O2     DG0 4  
DG0 C3     C3     C 0 1 N N S -46.397 26.621 3.265  2.104  0.799  -1.679 C3     DG0 5  
DG0 O3     O3     O 0 1 N N N -46.105 27.848 3.894  2.861  1.507  -2.662 O3     DG0 6  
DG0 C4     C4     C 0 1 N N R -47.299 26.871 2.062  3.040  -0.087 -0.852 C4     DG0 7  
DG0 O4     O4     O 0 1 N N N -48.362 27.720 2.439  4.061  0.719  -0.259 O4     DG0 8  
DG0 C5     C5     C 0 1 N N S -46.530 27.506 0.907  2.234  -0.782 0.249  C5     DG0 9  
DG0 C6     C6     C 0 1 N N N -46.097 28.928 1.245  3.158  -1.609 1.104  C6     DG0 10 
DG0 O61    O61    O 0 1 N N N -46.120 29.280 2.445  3.798  -2.664 0.574  O61    DG0 11 
DG0 O62    O62    O 0 1 N N N -45.742 29.671 0.305  3.324  -1.323 2.266  O62    DG0 12 
DG0 O5     O5     O 0 1 N N N -45.395 26.724 0.602  1.589  0.204  1.059  O5     DG0 13 
DG0 "C1'"  "C1'"  C 0 1 N N S -40.383 25.598 -0.600 -3.687 -0.478 -0.839 "C1'"  DG0 14 
DG0 "O1'"  "O1'"  O 0 1 N N N -39.323 26.438 -0.214 -4.581 -1.057 0.113  "O1'"  DG0 15 
DG0 "C2'"  "C2'"  C 0 1 N N R -41.522 26.463 -1.118 -2.547 -1.458 -1.132 "C2'"  DG0 16 
DG0 "O2'"  "O2'"  O 0 1 N N N -41.186 27.085 -2.339 -3.089 -2.692 -1.607 "O2'"  DG0 17 
DG0 "C3'"  "C3'"  C 0 1 N N R -41.836 27.510 -0.062 -1.757 -1.709 0.156  "C3'"  DG0 18 
DG0 "O3'"  "O3'"  O 0 1 N N N -43.009 28.211 -0.406 -0.649 -2.567 -0.123 "O3'"  DG0 19 
DG0 "C4'"  "C4'"  C 0 1 N N R -42.045 26.839 1.287  -1.247 -0.370 0.698  "C4'"  DG0 20 
DG0 "C5'"  "C5'"  C 0 1 N N S -40.906 25.877 1.603  -2.437 0.568  0.920  "C5'"  DG0 21 
DG0 "C6'"  "C6'"  C 0 1 N N N -41.088 25.233 2.979  -1.938 1.908  1.397  "C6'"  DG0 22 
DG0 "O61'" "O61'" O 0 0 N N N -41.304 26.007 3.944  -1.327 2.011  2.588  "O61'" DG0 23 
DG0 "O62'" "O62'" O 0 0 N N N -41.008 23.986 3.091  -2.088 2.889  0.708  "O62'" DG0 24 
DG0 "O5'"  "O5'"  O 0 1 N N N -40.799 24.927 0.563  -3.146 0.734  -0.309 "O5'"  DG0 25 
DG0 "H1'"  "H1'"  H 0 1 N N N -40.083 24.888 -1.385 -4.227 -0.263 -1.761 "H1'"  DG0 26 
DG0 "H2'"  "H2'"  H 0 1 N N N -42.401 25.831 -1.310 -1.887 -1.034 -1.888 "H2'"  DG0 27 
DG0 "H3'"  "H3'"  H 0 1 N N N -40.990 28.211 -0.004 -2.405 -2.179 0.896  "H3'"  DG0 28 
DG0 "H4'"  "H4'"  H 0 1 N N N -42.067 27.618 2.063  -0.729 -0.533 1.643  "H4'"  DG0 29 
DG0 "H5'"  "H5'"  H 0 1 N N N -39.957 26.431 1.656  -3.102 0.140  1.669  "H5'"  DG0 30 
DG0 H1     H1     H 0 1 N N N -44.241 27.709 1.985  0.206  1.738  1.038  H1     DG0 31 
DG0 H2     H2     H 0 1 N N N -44.393 25.968 3.689  2.155  2.451  -0.294 H2     DG0 32 
DG0 HO2    HO2    H 0 1 N N N -45.418 24.546 1.530  -0.001 3.234  -0.970 HO2    DG0 33 
DG0 H3     H3     H 0 1 N N N -46.925 25.954 3.963  1.355  0.179  -2.172 H3     DG0 34 
DG0 HO3    HO3    H 0 1 N N N -46.039 27.716 4.832  3.328  0.935  -3.287 HO3    DG0 35 
DG0 H4     H4     H 0 1 N N N -47.689 25.900 1.722  3.498  -0.837 -1.497 H4     DG0 36 
DG0 HO4    HO4    H 0 1 N N N -48.301 27.911 3.368  4.691  0.222  0.280  HO4    DG0 37 
DG0 H5     H5     H 0 1 N N N -47.198 27.549 0.034  1.482  -1.428 -0.205 H5     DG0 38 
DG0 HO61   HO61   H 0 0 N N N -45.830 30.182 2.517  4.380  -3.164 1.162  HO61   DG0 39 
DG0 "HO1'" "HO1'" H 0 0 N N N -38.778 26.627 -0.968 -5.328 -0.490 0.346  "HO1'" DG0 40 
DG0 "HO2'" "HO2'" H 0 0 N N N -41.110 28.023 -2.207 -3.608 -2.607 -2.419 "HO2'" DG0 41 
DG0 "HO3'" "HO3'" H 0 0 N N N -43.525 28.369 0.376  -0.900 -3.432 -0.475 "HO3'" DG0 42 
DG0 "H61'" "H61'" H 0 0 N N N -41.393 25.501 4.743  -1.024 2.891  2.851  "H61'" DG0 43 
# 
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 
DG0 O5     C1     SING N N 1  
DG0 O1     C1     SING N N 2  
DG0 C1     C2     SING N N 3  
DG0 C1     H1     SING N N 4  
DG0 O1     "C4'"  SING N N 5  
DG0 O2     C2     SING N N 6  
DG0 C2     C3     SING N N 7  
DG0 C2     H2     SING N N 8  
DG0 O2     HO2    SING N N 9  
DG0 C4     C3     SING N N 10 
DG0 C3     O3     SING N N 11 
DG0 C3     H3     SING N N 12 
DG0 O3     HO3    SING N N 13 
DG0 C5     C4     SING N N 14 
DG0 C4     O4     SING N N 15 
DG0 C4     H4     SING N N 16 
DG0 O4     HO4    SING N N 17 
DG0 O5     C5     SING N N 18 
DG0 C5     C6     SING N N 19 
DG0 C5     H5     SING N N 20 
DG0 O62    C6     DOUB N N 21 
DG0 C6     O61    SING N N 22 
DG0 O61    HO61   SING N N 23 
DG0 "H1'"  "C1'"  SING N N 24 
DG0 "C2'"  "C1'"  SING N N 25 
DG0 "C1'"  "O1'"  SING N N 26 
DG0 "C1'"  "O5'"  SING N N 27 
DG0 "O1'"  "HO1'" SING N N 28 
DG0 "O2'"  "C2'"  SING N N 29 
DG0 "H2'"  "C2'"  SING N N 30 
DG0 "C2'"  "C3'"  SING N N 31 
DG0 "O2'"  "HO2'" SING N N 32 
DG0 "O3'"  "C3'"  SING N N 33 
DG0 "C3'"  "H3'"  SING N N 34 
DG0 "C3'"  "C4'"  SING N N 35 
DG0 "O3'"  "HO3'" SING N N 36 
DG0 "C4'"  "C5'"  SING N N 37 
DG0 "C4'"  "H4'"  SING N N 38 
DG0 "O5'"  "C5'"  SING N N 39 
DG0 "C5'"  "H5'"  SING N N 40 
DG0 "C5'"  "C6'"  SING N N 41 
DG0 "C6'"  "O62'" DOUB N N 42 
DG0 "C6'"  "O61'" SING N N 43 
DG0 "O61'" "H61'" SING N N 44 
# 
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 
DG0 SMILES           ACDLabs              10.04 O=C(O)C2OC(O)C(O)C(O)C2OC1OC(C(=O)O)C(O)C(O)C1O                                                                                                                             
DG0 InChI            InChI                1.02b InChI=1/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/t1-,2+,3+,4+,5+,6+,7-,8-,11-,12-/m0/s1/f/h18,20H 
DG0 InChIKey         InChI                1.02b IGSYEZFZPOZFNC-JHAXHISZDE                                                                                                                                                   
DG0 SMILES_CANONICAL CACTVS               3.341 O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O                                                                                   
DG0 SMILES           CACTVS               3.341 O[CH]1O[CH]([CH](O[CH]2O[CH]([CH](O)[CH](O)[CH]2O)C(O)=O)[CH](O)[CH]1O)C(O)=O                                                                                               
DG0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(=O)O)O)O)O)C(=O)O)O)O                                                                             
DG0 SMILES           "OpenEye OEToolkits" 1.5.0 C1(C(C(OC(C1O)OC2C(C(C(OC2C(=O)O)O)O)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 
DG0 "SYSTEMATIC NAME" ACDLabs              10.04 "4-O-alpha-D-galactopyranuronosyl-alpha-D-galactopyranuronic acid"                                                       
DG0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-carboxy-4,5,6-trihydroxy-oxan-3-yl]oxy-3,4,5-trihydroxy-oxane-2-carboxylic acid" 
# 
