data_TGU
# 
_chem_comp.id                                    TGU 
_chem_comp.name                                  "TRIGALACTURONIC ACID" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C18 H26 O19" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-08-08 
_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                        546.388 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TGU 
_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        2V8K 
_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 
TGU C1A C1A C 0 1 N N S -8.407 30.384 15.577 5.944  0.592  -1.092 C1A TGU 1  
TGU C2A C2A C 0 1 N N R -8.181 31.775 16.212 4.788  1.590  -1.194 C2A TGU 2  
TGU C3A C3A C 0 1 N N R -6.870 32.400 15.679 4.133  1.743  0.182  C3A TGU 3  
TGU C4A C4A C 0 1 N N R -5.687 31.428 15.870 3.670  0.367  0.671  C4A TGU 4  
TGU C5A C5A C 0 1 N N S -6.015 30.006 15.275 4.869  -0.584 0.701  C5A TGU 5  
TGU C6A C6A C 0 1 N N N -4.819 29.010 15.295 4.411  -1.956 1.124  C6A TGU 6  
TGU O1X O1X O 0 1 N N N -8.670 30.535 14.144 6.933  1.098  -0.194 O1X TGU 7  
TGU O2A O2A O 0 1 N N N -9.303 32.623 15.950 5.288  2.857  -1.628 O2A TGU 8  
TGU O3A O3A O 0 1 N N N -6.600 33.643 16.337 3.007  2.618  0.081  O3A TGU 9  
TGU O4A O4A O 0 1 N N N -5.457 31.417 17.285 2.675  -0.146 -0.218 O4A TGU 10 
TGU O5A O5A O 0 1 N N N -7.258 29.494 15.889 5.451  -0.657 -0.602 O5A TGU 11 
TGU O6A O6A O 0 1 N N N -3.789 29.334 14.656 4.485  -2.883 0.352  O6A TGU 12 
TGU C1B C1B C 0 1 N N S -4.269 30.736 17.687 1.722  -1.004 0.411  C1B TGU 13 
TGU C2B C2B C 0 1 N N R -4.467 30.460 19.180 0.866  -1.687 -0.659 C2B TGU 14 
TGU C3B C3B C 0 1 N N R -4.300 31.762 19.966 0.090  -0.621 -1.438 C3B TGU 15 
TGU C4B C4B C 0 1 N N R -2.970 32.462 19.608 -0.753 0.200  -0.457 C4B TGU 16 
TGU C5B C5B C 0 1 N N S -2.907 32.730 18.109 0.165  0.810  0.605  C5B TGU 17 
TGU C6B C6B C 0 1 N N N -1.531 33.323 17.798 -0.663 1.571  1.609  C6B TGU 18 
TGU O2B O2B O 0 1 N N N -5.773 29.913 19.409 1.711  -2.412 -1.555 O2B TGU 19 
TGU O3B O3B O 0 1 N N N -4.381 31.482 21.371 -0.767 -1.254 -2.390 O3B TGU 20 
TGU O4B O4B O 0 1 N N N -1.772 31.685 19.644 -1.714 -0.649 0.173  O4B TGU 21 
TGU O5B O5B O 0 1 N N N -3.060 31.503 17.344 0.880  -0.233 1.271  O5B TGU 22 
TGU O6B O6B O 0 1 N N N -0.702 32.606 17.174 -1.328 2.674  1.231  O6B TGU 23 
TGU C1C C1C C 0 1 N N R -1.283 31.261 20.886 -3.004 -0.622 -0.441 C1C TGU 24 
TGU C2C C2C C 0 1 N N R 0.100  30.584 20.767 -3.868 -1.747 0.136  C2C TGU 25 
TGU C3C C3C C 0 1 N N S 0.240  29.672 21.996 -5.267 -1.674 -0.483 C3C TGU 26 
TGU C4C C4C C 0 1 N N R -0.161 30.420 23.305 -5.862 -0.288 -0.212 C4C TGU 27 
TGU C5C C5C C 0 1 N N S -1.431 31.314 23.094 -4.921 0.780  -0.775 C5C TGU 28 
TGU C6C C6C C 0 1 N N N -1.977 32.043 24.337 -5.470 2.149  -0.461 C6C TGU 29 
TGU O2C O2C O 0 1 N N N 0.227  29.856 19.533 -3.275 -3.010 -0.173 O2C TGU 30 
TGU O3C O3C O 0 1 N N N 1.573  29.151 22.065 -6.102 -2.675 0.104  O3C TGU 31 
TGU O4C O4C O 0 1 N N N 0.937  31.215 23.796 -6.011 -0.099 1.196  O4C TGU 32 
TGU O5C O5C O 0 1 N N N -1.242 32.230 21.956 -3.629 0.637  -0.181 O5C TGU 33 
TGU O6C O6C O 0 1 N N N -1.378 33.060 24.762 -6.624 2.552  -1.014 O6C TGU 34 
TGU OAC OAC O 0 1 N N N -4.924 27.941 15.949 3.922  -2.149 2.359  OAC TGU 35 
TGU OAN OAN O 0 1 N N N -1.317 34.490 18.198 -0.729 1.187  2.753  OAN TGU 36 
TGU OAZ OAZ O 0 1 N N N -3.016 31.566 24.848 -4.870 2.882  0.289  OAZ TGU 37 
TGU H1A H1A H 0 1 N N N -9.296 29.898 16.007 6.387  0.447  -2.077 H1A TGU 38 
TGU H2A H2A H 0 1 N N N -8.084 31.663 17.302 4.052  1.224  -1.909 H2A TGU 39 
TGU H1X H1X H 0 1 N N N -9.608 30.568 13.995 7.697  0.515  -0.081 H1X TGU 40 
TGU H3A H3A H 0 1 N N N -6.995 32.592 14.603 4.855  2.157  0.886  H3A TGU 41 
TGU HA  HA  H 0 1 N N N -9.755 32.811 16.764 5.721  2.833  -2.492 HA  TGU 42 
TGU H4A H4A H 0 1 N N N -4.781 31.740 15.330 3.252  0.458  1.673  H4A TGU 43 
TGU HB  HB  H 0 1 N N N -6.540 33.499 17.274 3.226  3.507  -0.230 HB  TGU 44 
TGU H5A H5A H 0 1 N N N -6.196 30.119 14.196 5.610  -0.213 1.409  H5A TGU 45 
TGU HAC HAC H 0 1 N N N -4.118 27.444 15.876 3.641  -3.046 2.585  HAC TGU 46 
TGU H1B H1B H 0 1 N N N -4.106 29.788 17.153 2.244  -1.761 0.996  H1B TGU 47 
TGU H2B H2B H 0 1 N N N -3.714 29.732 19.518 0.165  -2.373 -0.183 H2B TGU 48 
TGU H3B H3B H 0 1 N N N -5.111 32.454 19.693 0.790  0.035  -1.955 H3B TGU 49 
TGU HC  HC  H 0 1 N N N -5.907 29.792 20.342 2.237  -3.102 -1.128 HC  TGU 50 
TGU H4B H4B H 0 1 N N N -2.989 33.286 20.337 -1.266 0.997  -0.996 H4B TGU 51 
TGU HD  HD  H 0 1 N N N -4.399 30.542 21.506 -0.300 -1.797 -3.040 HD  TGU 52 
TGU H5B H5B H 0 1 N N N -3.722 33.415 17.834 0.872  1.489  0.129  H5B TGU 53 
TGU H6B H6B H 0 1 N N N 0.108  33.088 17.055 -1.784 3.170  1.925  H6B TGU 54 
TGU H1C H1C H 0 1 N N N -2.057 30.540 21.186 -2.898 -0.760 -1.517 H1C TGU 55 
TGU H2C H2C H 0 1 N N N 0.908  31.330 20.746 -3.941 -1.632 1.217  H2C TGU 56 
TGU H3C H3C H 0 1 N N N -0.455 28.826 21.892 -5.200 -1.838 -1.558 H3C TGU 57 
TGU HE  HE  H 0 1 N N N 0.255  30.467 18.806 -2.383 -3.123 0.184  HE  TGU 58 
TGU H4C H4C H 0 1 N N N -0.409 29.657 24.057 -6.835 -0.208 -0.696 H4C TGU 59 
TGU HF  HF  H 0 1 N N N 1.914  29.036 21.186 -7.005 -2.686 -0.242 HF  TGU 60 
TGU H5C H5C H 0 1 N N N -2.231 30.596 22.863 -4.840 0.661  -1.856 H5C TGU 61 
TGU HG  HG  H 0 1 N N N 1.544  31.390 23.086 -6.383 0.759  1.441  HG  TGU 62 
TGU H6C H6C H 0 1 N N N -1.834 33.402 25.522 -6.936 3.437  -0.782 H6C TGU 63 
# 
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 
TGU C1A C2A SING N N 1  
TGU C1A O1X SING N N 2  
TGU C1A O5A SING N N 3  
TGU C2A C3A SING N N 4  
TGU C2A O2A SING N N 5  
TGU C3A C4A SING N N 6  
TGU C3A O3A SING N N 7  
TGU C4A C5A SING N N 8  
TGU C4A O4A SING N N 9  
TGU C5A C6A SING N N 10 
TGU C5A O5A SING N N 11 
TGU C6A O6A DOUB N N 12 
TGU C6A OAC SING N N 13 
TGU O4A C1B SING N N 14 
TGU C1B C2B SING N N 15 
TGU C1B O5B SING N N 16 
TGU C2B C3B SING N N 17 
TGU C2B O2B SING N N 18 
TGU C3B C4B SING N N 19 
TGU C3B O3B SING N N 20 
TGU C4B C5B SING N N 21 
TGU C4B O4B SING N N 22 
TGU C5B C6B SING N N 23 
TGU C5B O5B SING N N 24 
TGU C6B O6B SING N N 25 
TGU C6B OAN DOUB N N 26 
TGU O4B C1C SING N N 27 
TGU C1C C2C SING N N 28 
TGU C1C O5C SING N N 29 
TGU C2C C3C SING N N 30 
TGU C2C O2C SING N N 31 
TGU C3C C4C SING N N 32 
TGU C3C O3C SING N N 33 
TGU C4C C5C SING N N 34 
TGU C4C O4C SING N N 35 
TGU C5C C6C SING N N 36 
TGU C5C O5C SING N N 37 
TGU C6C O6C SING N N 38 
TGU C6C OAZ DOUB N N 39 
TGU C1A H1A SING N N 40 
TGU C2A H2A SING N N 41 
TGU O1X H1X SING N N 42 
TGU C3A H3A SING N N 43 
TGU O2A HA  SING N N 44 
TGU C4A H4A SING N N 45 
TGU O3A HB  SING N N 46 
TGU C5A H5A SING N N 47 
TGU OAC HAC SING N N 48 
TGU C1B H1B SING N N 49 
TGU C2B H2B SING N N 50 
TGU C3B H3B SING N N 51 
TGU O2B HC  SING N N 52 
TGU C4B H4B SING N N 53 
TGU O3B HD  SING N N 54 
TGU C5B H5B SING N N 55 
TGU O6B H6B SING N N 56 
TGU C1C H1C SING N N 57 
TGU C2C H2C SING N N 58 
TGU C3C H3C SING N N 59 
TGU O2C HE  SING N N 60 
TGU C4C H4C SING N N 61 
TGU O3C HF  SING N N 62 
TGU C5C H5C SING N N 63 
TGU O4C HG  SING N N 64 
TGU O6C H6C SING N N 65 
# 
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 
TGU SMILES           ACDLabs              10.04 O=C(O)C3OC(OC2C(OC(OC1C(O)C(O)C(O)OC1C(=O)O)C(O)C2O)C(=O)O)C(O)C(O)C3O 
TGU InChI            InChI                1.02b 
InChI=1/C18H26O19/c19-1-2(20)10(13(26)27)36-17(6(1)24)35-9-4(22)7(25)18(37-12(9)15(30)31)34-8-3(21)5(23)16(32)33-11(8)14(28)29/h1-12,16-25,32H,(H,26,27)(H,28,29)(H,30,31)/t1-,2+,3+,4+,5+,6+,7+,8+,9+,10-,11-,12-,16-,17+,18-/m0/s1/f/h26,28,30H 
TGU InChIKey         InChI                1.02b LCLHHZYHLXDRQG-YIBXHNBCDX 
TGU SMILES_CANONICAL CACTVS               3.341 O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O 
TGU SMILES           CACTVS               3.341 O[CH]1O[CH]([CH](O[CH]2O[CH]([CH](O[CH]3O[CH]([CH](O)[CH](O)[CH]3O)C(O)=O)[CH](O)[CH]2O)C(O)=O)[CH](O)[CH]1O)C(O)=O 
TGU 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[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3C(=O)O)O)O)O)O)O)C(=O)O)O)O 
TGU SMILES           "OpenEye OEToolkits" 1.5.0 C1(C(C(OC(C1O)OC2C(C(C(OC2C(=O)O)OC3C(C(C(OC3C(=O)O)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 
TGU "SYSTEMATIC NAME" ACDLabs              10.04 "beta-D-galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronic acid"                                                                           
TGU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-6-carboxy-5-[(2R,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxy-oxan-2-yl]oxy-3,4-dihydroxy-oxan-2-yl]oxy-4,5,6-trihydroxy-oxane-2-carboxylic acid" 
# 
