data_GFG
# 
_chem_comp.id                                    GFG 
_chem_comp.name                                  "ALPHA-D-GLUCOPYRANOSYL-(1->3)-ALPHA-D-FRUCTOFURANOSYL ALPHA-D-GALACTOPYRANOSIDE" 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C18 H32 O16" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "O-ALPHA-D-GLUCOPYRANOSYL-(1 3)-ALPHA-D-FRUCTOFURANOSYL-(2 1)-ALPHA-D-GLUCOPYRANOSIDE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-04-09 
_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                        504.437 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GFG 
_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 
GFG O63  O63  O 0 1 N N N 10.258 14.542 10.515 -2.913 -0.995 0.036  O63  GFG 1  
GFG C63  C63  C 0 1 N N N 8.865  14.687 10.851 -2.969 -1.594 -1.245 C63  GFG 2  
GFG C53  C53  C 0 1 N N N 8.677  14.738 12.360 -2.570 -0.550 -2.287 C53  GFG 3  
GFG O53  O53  O 0 1 N N N 8.810  16.112 12.785 -1.315 0.059  -1.956 O53  GFG 4  
GFG C43  C43  C 0 1 N N N 7.282  14.225 12.704 -2.579 -1.082 -3.731 C43  GFG 5  
GFG O43  O43  O 0 1 N N N 7.138  12.819 12.414 -2.652 0.036  -4.621 O43  GFG 6  
GFG C33  C33  C 0 1 N N N 6.986  14.391 14.185 -1.324 -1.885 -4.096 C33  GFG 7  
GFG O33  O33  O 0 1 N N N 5.605  14.003 14.424 -1.392 -3.186 -3.520 O33  GFG 8  
GFG C23  C23  C 0 1 N N N 7.279  15.820 14.662 -0.046 -1.202 -3.601 C23  GFG 9  
GFG O23  O23  O 0 1 N N N 7.160  15.852 16.101 0.225  -0.056 -4.409 O23  GFG 10 
GFG C13  C13  C 0 1 N N N 8.657  16.325 14.199 -0.175 -0.779 -2.137 C13  GFG 11 
GFG O13  O13  O 0 1 N N N 9.728  15.631 14.853 1.015  -0.087 -1.761 O13  GFG 12 
GFG C32  C32  C 0 1 N N N 11.016 16.255 14.658 0.963  0.332  -0.410 C32  GFG 13 
GFG C42  C42  C 0 1 N N N 11.918 15.985 15.856 2.108  -0.250 0.386  C42  GFG 14 
GFG O42  O42  O 0 1 N N N 11.666 16.900 16.937 1.829  -1.579 0.783  O42  GFG 15 
GFG C52  C52  C 0 1 N N N 13.338 16.165 15.285 2.149  0.699  1.571  C52  GFG 16 
GFG O52  O52  O 0 1 N N N 13.237 16.035 13.851 1.802  1.995  1.057  O52  GFG 17 
GFG C62  C62  C 0 1 N N N 14.410 15.231 15.893 3.510  0.767  2.240  C62  GFG 18 
GFG O62  O62  O 0 1 N N N 14.010 13.842 15.997 3.442  1.683  3.319  O62  GFG 19 
GFG C22  C22  C 0 1 N N N 11.865 15.758 13.472 1.166  1.838  -0.228 C22  GFG 20 
GFG C12  C12  C 0 1 N N N 11.787 14.230 13.277 2.061  2.489  -1.281 C12  GFG 21 
GFG O12  O12  O 0 1 N N N 12.851 13.860 12.373 2.155  3.876  -1.003 O12  GFG 22 
GFG O1   O1   O 0 1 N N N 11.498 16.446 12.241 -0.116 2.462  -0.242 O1   GFG 23 
GFG C1   C1   C 0 1 N N N 12.553 17.303 11.740 -0.943 1.967  0.810  C1   GFG 24 
GFG C2   C2   C 0 1 N N N 12.285 18.799 12.009 -2.311 2.652  0.773  C2   GFG 25 
GFG O2   O2   O 0 1 N N N 10.925 19.081 12.426 -2.868 2.519  -0.531 O2   GFG 26 
GFG C3   C3   C 0 1 N N N 12.667 19.697 10.815 -2.185 4.128  1.148  C3   GFG 27 
GFG O3   O3   O 0 1 N N N 14.103 19.805 10.713 -3.486 4.703  1.237  O3   GFG 28 
GFG C4   C4   C 0 1 N N N 12.154 19.231 9.452  -1.456 4.273  2.487  C4   GFG 29 
GFG O4   O4   O 0 1 N N N 13.191 19.575 8.500  -2.267 3.734  3.534  O4   GFG 30 
GFG C5   C5   C 0 1 N N N 11.859 17.730 9.474  -0.124 3.513  2.451  C5   GFG 31 
GFG O5   O5   O 0 1 N N N 12.784 17.076 10.339 -0.333 2.138  2.092  O5   GFG 32 
GFG C6   C6   C 0 1 N N N 11.989 17.081 8.102  0.588  3.524  3.800  C6   GFG 33 
GFG O6   O6   O 0 1 N N N 11.858 15.652 8.261  0.858  4.868  4.157  O6   GFG 34 
GFG HO63 HO63 H 0 0 N N N 10.355 14.510 9.570  -2.074 -1.269 0.443  HO63 GFG 35 
GFG H631 1H63 H 0 0 N N N 8.485  15.620 10.410 -2.278 -2.436 -1.280 H631 GFG 36 
GFG H632 2H63 H 0 0 N N N 8.314  13.822 10.455 -3.983 -1.941 -1.437 H632 GFG 37 
GFG H53  H53  H 0 1 N N N 9.427  14.114 12.867 -3.307 0.259  -2.216 H53  GFG 38 
GFG H43  H43  H 0 1 N N N 6.588  14.817 12.090 -3.480 -1.683 -3.896 H43  GFG 39 
GFG HO43 HO43 H 0 0 N N N 7.106  12.691 11.473 -3.593 0.238  -4.734 HO43 GFG 40 
GFG H33  H33  H 0 1 N N N 7.649  13.739 14.772 -1.273 -2.005 -5.184 H33  GFG 41 
GFG HO33 HO33 H 0 0 N N N 5.457  13.918 15.359 -2.254 -3.244 -3.083 HO33 GFG 42 
GFG H23  H23  H 0 1 N N N 6.546  16.504 14.209 0.815  -1.872 -3.707 H23  GFG 43 
GFG HO23 HO23 H 0 0 N N N 8.026  15.859 16.491 1.137  0.212  -4.214 HO23 GFG 44 
GFG H13  H13  H 0 1 N N N 8.704  17.395 14.451 -0.259 -1.652 -1.481 H13  GFG 45 
GFG H32  H32  H 0 1 N N N 10.733 17.304 14.487 -0.003 0.003  -0.006 H32  GFG 46 
GFG H42  H42  H 0 1 N N N 11.753 14.988 16.290 3.040  -0.245 -0.190 H42  GFG 47 
GFG HO42 HO42 H 0 0 N N N 11.610 16.418 17.754 1.670  -2.082 -0.030 HO42 GFG 48 
GFG H52  H52  H 0 1 N N N 13.705 17.163 15.568 1.401  0.425  2.325  H52  GFG 49 
GFG H621 1H62 H 0 0 N N N 15.301 15.277 15.249 4.262  1.110  1.527  H621 GFG 50 
GFG H622 2H62 H 0 0 N N N 14.591 15.584 16.919 3.791  -0.216 2.622  H622 GFG 51 
GFG HO62 HO62 H 0 0 N N N 13.922 13.471 15.127 3.637  2.564  2.958  HO62 GFG 52 
GFG H121 1H12 H 0 0 N N N 11.912 13.716 14.242 1.633  2.352  -2.276 H121 GFG 53 
GFG H122 2H12 H 0 0 N N N 10.809 13.939 12.867 3.060  2.050  -1.250 H122 GFG 54 
GFG HO12 HO12 H 0 0 N N N 12.505 13.779 11.492 2.238  3.967  -0.039 HO12 GFG 55 
GFG H1   H1   H 0 1 N N N 13.462 17.033 12.297 -1.061 0.893  0.633  H1   GFG 56 
GFG H2   H2   H 0 1 N N N 12.945 19.045 12.854 -2.997 2.155  1.469  H2   GFG 57 
GFG HO2  HO2  H 0 1 N N N 10.890 19.143 13.373 -3.288 1.646  -0.566 HO2  GFG 58 
GFG H3   H3   H 0 1 N N N 12.180 20.658 11.037 -1.651 4.674  0.363  H3   GFG 59 
GFG HO3  HO3  H 0 1 N N N 14.355 19.829 9.797  -4.073 4.008  1.571  HO3  GFG 60 
GFG H4   H4   H 0 1 N N N 11.206 19.716 9.177  -1.299 5.331  2.723  H4   GFG 61 
GFG HO4  HO4  H 0 1 N N N 12.812 19.650 7.632  -2.433 2.809  3.300  HO4  GFG 62 
GFG H5   H5   H 0 1 N N N 10.820 17.622 9.819  0.548  3.970  1.715  H5   GFG 63 
GFG H61  1H6  H 0 1 N N N 11.199 17.457 7.435  1.527  2.975  3.730  H61  GFG 64 
GFG H62  2H6  H 0 1 N N N 12.967 17.324 7.660  -0.047 3.070  4.561  H62  GFG 65 
GFG HO6  HO6  H 0 1 N N N 11.829 15.239 7.406  0.689  4.949  5.111  HO6  GFG 66 
# 
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 
GFG O63 C63  SING N N 1  
GFG O63 HO63 SING N N 2  
GFG C63 C53  SING N N 3  
GFG C63 H631 SING N N 4  
GFG C63 H632 SING N N 5  
GFG C53 C43  SING N N 6  
GFG C53 O53  SING N N 7  
GFG C53 H53  SING N N 8  
GFG O53 C13  SING N N 9  
GFG C43 O43  SING N N 10 
GFG C43 C33  SING N N 11 
GFG C43 H43  SING N N 12 
GFG O43 HO43 SING N N 13 
GFG C33 O33  SING N N 14 
GFG C33 C23  SING N N 15 
GFG C33 H33  SING N N 16 
GFG O33 HO33 SING N N 17 
GFG C23 C13  SING N N 18 
GFG C23 O23  SING N N 19 
GFG C23 H23  SING N N 20 
GFG O23 HO23 SING N N 21 
GFG C13 O13  SING N N 22 
GFG C13 H13  SING N N 23 
GFG O13 C32  SING N N 24 
GFG C32 C22  SING N N 25 
GFG C32 C42  SING N N 26 
GFG C32 H32  SING N N 27 
GFG C42 C52  SING N N 28 
GFG C42 O42  SING N N 29 
GFG C42 H42  SING N N 30 
GFG O42 HO42 SING N N 31 
GFG C52 O52  SING N N 32 
GFG C52 C62  SING N N 33 
GFG C52 H52  SING N N 34 
GFG O52 C22  SING N N 35 
GFG C62 O62  SING N N 36 
GFG C62 H621 SING N N 37 
GFG C62 H622 SING N N 38 
GFG O62 HO62 SING N N 39 
GFG C22 O1   SING N N 40 
GFG C22 C12  SING N N 41 
GFG C12 O12  SING N N 42 
GFG C12 H121 SING N N 43 
GFG C12 H122 SING N N 44 
GFG O12 HO12 SING N N 45 
GFG O1  C1   SING N N 46 
GFG C1  O5   SING N N 47 
GFG C1  C2   SING N N 48 
GFG C1  H1   SING N N 49 
GFG C2  C3   SING N N 50 
GFG C2  O2   SING N N 51 
GFG C2  H2   SING N N 52 
GFG O2  HO2  SING N N 53 
GFG C3  C4   SING N N 54 
GFG C3  O3   SING N N 55 
GFG C3  H3   SING N N 56 
GFG O3  HO3  SING N N 57 
GFG C4  O4   SING N N 58 
GFG C4  C5   SING N N 59 
GFG C4  H4   SING N N 60 
GFG O4  HO4  SING N N 61 
GFG C5  C6   SING N N 62 
GFG C5  O5   SING N N 63 
GFG C5  H5   SING N N 64 
GFG C6  O6   SING N N 65 
GFG C6  H61  SING N N 66 
GFG C6  H62  SING N N 67 
GFG O6  HO6  SING N N 68 
# 
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 
GFG SMILES           ACDLabs              10.04 O1C(CO)C(O)C(O)C(O)C1OC3(OC(C(O)C3OC2OC(CO)C(O)C(O)C2O)CO)CO                                                                                                                                         
GFG InChI            InChI                1.02b InChI=1/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9+,10-,11+,12+,13-,14-,15+,16-,17-,18-/m1/s1 
GFG InChIKey         InChI                1.02b QWIZNVHXZXRPDR-GORMUSACBM                                                                                                                                                                            
GFG SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@]2(CO)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]1O                                                                                 
GFG SMILES           CACTVS               3.341 OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[C]2(CO)O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH](O)[CH](O)[CH]1O                                                                                                  
GFG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@]2(CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)CO)O)O)O)O)O                                                                         
GFG SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)OC2C(C(OC2(CO)OC3C(C(C(C(O3)CO)O)O)O)CO)O)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 
GFG "SYSTEMATIC NAME" ACDLabs              10.04 "alpha-D-glucopyranosyl-(1->3)-alpha-D-fructofuranosyl alpha-D-galactopyranoside"                                                                                                         
GFG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 
# 
