data_AD0
# 
_chem_comp.id                                    AD0 
_chem_comp.name                                  "DIGALACTURONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H18 O13" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-03-09 
_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                        370.264 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AD0 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_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 
AD0 C1    C1    C 0 1 N N N -4.668 14.211 98.118  3.286  -2.645 -2.866 C1    AD0 1  
AD0 C2    C2    C 0 1 N N N -3.629 15.121 97.431  4.695  -2.819 -2.285 C2    AD0 2  
AD0 C3    C3    C 0 1 N N N -2.371 14.272 97.163  5.620  -3.496 -3.293 C3    AD0 3  
AD0 C4    C4    C 0 1 N N N -1.813 13.699 98.503  5.541  -2.780 -4.647 C4    AD0 4  
AD0 C5    C5    C 0 1 N N N -2.904 12.857 99.201  4.110  -2.510 -5.115 C5    AD0 5  
AD0 C6    C6    C 0 1 N N N -2.575 12.213 100.576 3.390  -3.700 -5.686 C6    AD0 6  
AD0 O1    O1    O 0 1 N N N -4.971 13.153 97.177  2.485  -1.963 -1.904 O1    AD0 7  
AD0 O2    O2    O 0 1 N N N -4.157 15.703 96.223  5.240  -1.540 -1.961 O2    AD0 8  
AD0 O3    O3    O 0 1 N N N -1.390 15.027 96.457  5.235  -4.862 -3.416 O3    AD0 9  
AD0 O4    O4    O 0 1 N N N -1.357 14.743 99.370  6.269  -3.482 -5.645 O4    AD0 10 
AD0 O5    O5    O 0 1 N N N -4.139 13.622 99.350  3.322  -1.913 -4.093 O5    AD0 11 
AD0 O6    O6    O 0 1 N N N -1.509 11.563 100.708 4.070  -4.208 -6.743 O6    AD0 12 
AD0 "C1'" "C1'" C 0 1 N N N -6.447 11.065 94.857  -0.110 -0.492 -0.106 "C1'" AD0 13 
AD0 O60   O60   O 0 1 N N N -3.423 12.375 101.481 2.338  -4.154 -5.261 O60   AD0 14 
AD0 "C2'" "C2'" C 0 1 N N N -5.172 10.895 95.709  0.827  0.309  -1.018 "C2'" AD0 15 
AD0 "C3'" "C3'" C 0 1 N N N -5.629 10.827 97.184  0.838  -0.277 -2.434 "C3'" AD0 16 
AD0 "C4'" "C4'" C 0 1 N N N -6.046 12.259 97.560  1.148  -1.776 -2.378 "C4'" AD0 17 
AD0 "C5'" "C5'" C 0 1 N N N -7.257 12.603 96.674  0.184  -2.463 -1.414 "C5'" AD0 18 
AD0 "C6'" "C6'" C 0 1 N N N -7.726 14.057 96.912  0.532  -3.906 -1.228 "C6'" AD0 19 
AD0 "O1'" "O1'" O 0 1 N N N -7.442 10.025 95.087  -1.467 -0.289 -0.497 "O1'" AD0 20 
AD0 "O2'" "O2'" O 0 1 N N N -4.392 9.787  95.321  0.401  1.667  -1.043 "O2'" AD0 21 
AD0 "O3'" "O3'" O 0 1 N N N -4.640 10.248 98.071  1.826  0.369  -3.231 "O3'" AD0 22 
AD0 "O5'" "O5'" O 0 1 N N N -6.980 12.375 95.224  0.243  -1.879 -0.113 "O5'" AD0 23 
AD0 "O6'" "O6'" O 0 1 N N N -7.149 14.974 96.273  0.443  -4.575 -2.404 "O6'" AD0 24 
AD0 OAP   OAP   O 0 1 N N N -8.664 14.246 97.728  0.856  -4.419 -0.167 OAP   AD0 25 
AD0 H1    H1    H 0 1 N N N -5.558 14.796 98.392  2.813  -3.617 -3.040 H1    AD0 26 
AD0 H2    H2    H 0 1 N N N -3.372 15.969 98.083  4.638  -3.393 -1.353 H2    AD0 27 
AD0 H3    H3    H 0 1 N N N -2.645 13.421 96.522  6.658  -3.488 -2.942 H3    AD0 28 
AD0 HA    HA    H 0 1 N N N -4.273 16.638 96.346  6.104  -1.487 -2.400 HA    AD0 29 
AD0 H4    H4    H 0 1 N N N -0.948 13.059 98.272  6.033  -1.806 -4.526 H4    AD0 30 
AD0 HB    HB    H 0 1 N N N -1.695 15.195 95.573  4.273  -4.890 -3.294 HB    AD0 31 
AD0 H5    H5    H 0 1 N N N -2.998 12.009 98.507  4.151  -1.796 -5.947 H5    AD0 32 
AD0 HC    HC    H 0 1 N N N -1.256 14.402 100.251 7.194  -3.477 -5.359 HC    AD0 33 
AD0 H6    H6    H 0 1 N N N -1.454 11.221 101.592 3.616  -4.988 -7.129 H6    AD0 34 
AD0 "H4'" "H4'" H 0 1 N N N -6.270 12.349 98.633  1.104  -2.220 -3.378 "H4'" AD0 35 
AD0 "H1'" "H1'" H 0 1 N N N -6.201 10.984 93.788  -0.025 -0.128 0.923  "H1'" AD0 36 
AD0 "H2'" "H2'" H 0 1 N N N -4.497 11.750 95.558  1.845  0.297  -0.612 "H2'" AD0 37 
AD0 HD    HD    H 0 1 N N N -7.658 9.605  94.263  -1.507 0.589  -0.906 HD    AD0 38 
AD0 "H3'" "H3'" H 0 1 N N N -6.477 10.137 97.301  -0.127 -0.103 -2.922 "H3'" AD0 39 
AD0 HE    HE    H 0 1 N N N -4.217 9.834  94.389  0.410  1.944  -1.973 HE    AD0 40 
AD0 HF    HF    H 0 1 N N N -3.826 10.121 97.598  2.682  0.189  -2.811 HF    AD0 41 
AD0 "H5'" "H5'" H 0 1 N N N -8.067 11.919 96.966  -0.845 -2.426 -1.789 "H5'" AD0 42 
AD0 "H6'" "H6'" H 0 1 N N N -7.532 15.812 96.505  0.670  -5.524 -2.304 "H6'" AD0 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 
AD0 C1    C2    SING N N 1  
AD0 C2    C3    SING N N 2  
AD0 C3    C4    SING N N 3  
AD0 C4    C5    SING N N 4  
AD0 C5    C6    SING N N 5  
AD0 C1    O1    SING N N 6  
AD0 C2    O2    SING N N 7  
AD0 C3    O3    SING N N 8  
AD0 C4    O4    SING N N 9  
AD0 C5    O5    SING N N 10 
AD0 C1    O5    SING N N 11 
AD0 C6    O6    SING N N 12 
AD0 C6    O60   DOUB N N 13 
AD0 "C1'" "C2'" SING N N 14 
AD0 "C2'" "C3'" SING N N 15 
AD0 O1    "C4'" SING N N 16 
AD0 "C3'" "C4'" SING N N 17 
AD0 "C4'" "C5'" SING N N 18 
AD0 "C5'" "C6'" SING N N 19 
AD0 "C1'" "O1'" SING N N 20 
AD0 "C2'" "O2'" SING N N 21 
AD0 "C3'" "O3'" SING N N 22 
AD0 "C1'" "O5'" SING N N 23 
AD0 "C5'" "O5'" SING N N 24 
AD0 "C6'" "O6'" SING N N 25 
AD0 "C6'" OAP   DOUB N N 26 
AD0 C1    H1    SING N N 27 
AD0 C2    H2    SING N N 28 
AD0 C3    H3    SING N N 29 
AD0 O2    HA    SING N N 30 
AD0 C4    H4    SING N N 31 
AD0 O3    HB    SING N N 32 
AD0 C5    H5    SING N N 33 
AD0 O4    HC    SING N N 34 
AD0 O6    H6    SING N N 35 
AD0 "C4'" "H4'" SING N N 36 
AD0 "C1'" "H1'" SING N N 37 
AD0 "C2'" "H2'" SING N N 38 
AD0 "O1'" HD    SING N N 39 
AD0 "C3'" "H3'" SING N N 40 
AD0 "O2'" HE    SING N N 41 
AD0 "O3'" HF    SING N N 42 
AD0 "C5'" "H5'" SING N N 43 
AD0 "O6'" "H6'" 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 
AD0 SMILES           ACDLabs              10.04 O=C(O)C2OC(O)C(O)C(O)C2OC1OC(C(=O)O)C(O)C(O)C1O                                                                                                                             
AD0 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 
AD0 InChIKey         InChI                1.02b IGSYEZFZPOZFNC-JHAXHISZDE                                                                                                                                                   
AD0 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                                                                                   
AD0 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                                                                                               
AD0 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                                                                             
AD0 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 
AD0 "SYSTEMATIC NAME" ACDLabs              10.04 "4-O-alpha-D-galactopyranuronosyl-alpha-D-galactopyranuronic acid"                                                       
AD0 "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" 
# 
