data_B4G
# 
_chem_comp.id                                    B4G 
_chem_comp.name                                  GALACTOTRIOSE 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C18 H32 O16" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         BETA-1,4-GALACTOTRIOSIDE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-10-23 
_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                        504.437 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B4G 
_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        2CCR,1UR0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
B4G O1   O1   O 0 1 N Y N 17.216 -4.957  36.637 0.697  -4.249 -12.382 O1   B4G 1  
B4G O2   O2   O 0 1 N N N 15.636 -6.777  38.122 3.383  -5.239 -12.408 O2   B4G 2  
B4G O3   O3   O 0 1 N N N 16.684 -7.571  40.653 4.773  -4.921 -9.891  O3   B4G 3  
B4G O4   O4   O 0 1 N N N 19.336 -6.768  40.162 2.830  -3.564 -8.490  O4   B4G 4  
B4G O5   O5   O 0 1 N N N 18.525 -4.484  38.496 0.653  -4.552 -10.067 O5   B4G 5  
B4G CJ1  CJ1  C 0 1 N N S 19.818 -7.538  41.246 3.475  -3.340 -7.237  CJ1  B4G 6  
B4G CJ2  CJ2  C 0 1 N N R 20.115 -8.957  40.775 3.664  -1.839 -7.005  CJ2  B4G 7  
B4G CJ3  CJ3  C 0 1 N N R 20.649 -9.738  41.975 4.247  -1.575 -5.617  CJ3  B4G 8  
B4G CJ4  CJ4  C 0 1 N N R 21.942 -9.078  42.464 3.447  -2.303 -4.538  CJ4  B4G 9  
B4G CJ5  CJ5  C 0 1 N N R 21.642 -7.612  42.884 3.321  -3.788 -4.898  CJ5  B4G 10 
B4G CJ6  CJ6  C 0 1 N N N 22.881 -6.852  43.368 2.472  -4.571 -3.904  CJ6  B4G 11 
B4G OJ5  OJ5  O 0 1 N N N 21.037 -6.898  41.744 2.708  -3.926 -6.186  OJ5  B4G 12 
B4G OJ2  OJ2  O 0 1 N N N 18.899 -9.547  40.313 4.562  -1.339 -7.996  OJ2  B4G 13 
B4G OJ3  OJ3  O 0 1 N N N 20.944 -11.088 41.576 4.250  -0.172 -5.368  OJ3  B4G 14 
B4G OJ4  OJ4  O 0 1 N N N 22.931 -9.104  41.380 2.160  -1.713 -4.455  OJ4  B4G 15 
B4G OJ6  OJ6  O 0 1 N N N 23.662 -6.460  42.243 2.409  -5.921 -4.328  OJ6  B4G 16 
B4G CQ1  CQ1  C 0 1 N N S 24.119 -9.802  41.732 1.928  -1.154 -3.161  CQ1  B4G 17 
B4G CQ2  CQ2  C 0 1 N N R 24.672 -10.559 40.514 0.534  -0.524 -3.104  CQ2  B4G 18 
B4G CQ3  CQ3  C 0 1 N N S 25.953 -11.261 40.966 0.224  -0.025 -1.693  CQ3  B4G 19 
B4G CQ4  CQ4  C 0 1 N N R 26.962 -10.180 41.425 0.487  -1.116 -0.654  CQ4  B4G 20 
B4G CQ5  CQ5  C 0 1 N N R 26.370 -9.389  42.597 1.906  -1.668 -0.831  CQ5  B4G 21 
B4G CQ6  CQ6  C 0 1 N N N 27.305 -8.273  43.069 2.221  -2.813 0.124   CQ6  B4G 22 
B4G OQ5  OQ5  O 0 1 N N N 25.090 -8.806  42.187 2.073  -2.165 -2.165  OQ5  B4G 23 
B4G OQ2  OQ2  O 0 1 N N N 23.718 -11.547 40.084 0.500  0.577  -4.011  OQ2  B4G 24 
B4G OQ3  OQ3  O 0 1 N N N 26.512 -11.989 39.853 -1.136 0.396  -1.633  OQ3  B4G 25 
B4G OQ4  OQ4  O 0 1 N N N 27.195 -9.251  40.354 -0.471 -2.160 -0.838  OQ4  B4G 26 
B4G OQ6  OQ6  O 0 1 N N N 26.524 -7.177  43.567 3.542  -3.259 -0.124  OQ6  B4G 27 
B4G C1A  C1A  C 0 1 N N R 17.216 -4.932  38.023 1.282  -4.949 -11.284 C1A  B4G 28 
B4G C2A  C2A  C 0 1 N N R 16.931 -6.342  38.568 2.788  -4.683 -11.235 C2A  B4G 29 
B4G C3A  C3A  C 0 1 N N R 16.948 -6.268  40.098 3.412  -5.330 -9.999  C3A  B4G 30 
B4G C4A  C4A  C 0 1 N N R 18.324 -5.800  40.567 2.643  -4.950 -8.733  C4A  B4G 31 
B4G C5A  C5A  C 0 1 N N R 18.634 -4.416  39.961 1.152  -5.253 -8.921  C5A  B4G 32 
B4G C6A  C6A  C 0 1 N N N 20.022 -3.909  40.348 0.305  -4.834 -7.726  C6A  B4G 33 
B4G O6   O6   O 0 1 N N N 20.429 -3.043  40.202 -1.049 -5.144 -8.000  O6   B4G 34 
B4G H1   H1   H 0 1 N N N 17.392 -4.086  36.300 0.810  -4.816 -13.160 H1   B4G 35 
B4G H2   H2   H 0 1 N N N 15.460 -7.648  38.459 3.177  -6.186 -12.397 H2   B4G 36 
B4G H3   H3   H 0 1 N N N 16.694 -7.525  41.602 5.300  -5.592 -10.352 H3   B4G 37 
B4G HJ1  HJ1  H 0 1 N N N 19.052 -7.565  42.056 4.444  -3.850 -7.300  HJ1  B4G 38 
B4G HJ2  HJ2  H 0 1 N N N 20.872 -8.942  39.957 2.716  -1.303 -7.133  HJ2  B4G 39 
B4G HJ3  HJ3  H 0 1 N N N 19.892 -9.741  42.793 5.294  -1.904 -5.595  HJ3  B4G 40 
B4G HJ4  HJ4  H 0 1 N N N 22.338 -9.642  43.341 3.929  -2.169 -3.562  HJ4  B4G 41 
B4G HJ5  HJ5  H 0 1 N N N 20.899 -7.633  43.715 4.318  -4.247 -4.933  HJ5  B4G 42 
B4G HJ61 1HJ6 H 0 0 N N N 23.473 -7.437  44.110 1.464  -4.158 -3.867  HJ61 B4G 43 
B4G HJ62 2HJ6 H 0 0 N N N 22.618 -5.988  44.022 2.923  -4.527 -2.912  HJ62 B4G 44 
B4G HA   HA   H 0 1 N N N 19.084 -10.431 40.020 5.043  -2.106 -8.342  HA   B4G 45 
B4G HB   HB   H 0 1 N N N 21.276 -11.573 42.322 4.666  0.245  -6.139  HB   B4G 46 
B4G HJ6  HJ6  H 0 1 N N N 24.430 -5.989  42.543 3.203  -6.089 -4.862  HJ6  B4G 47 
B4G HQ1  HQ1  H 0 1 N N N 23.903 -10.521 42.556 2.706  -0.396 -3.016  HQ1  B4G 48 
B4G HQ2  HQ2  H 0 1 N N N 24.893 -9.848  39.684 -0.230 -1.237 -3.436  HQ2  B4G 49 
B4G HQ3  HQ3  H 0 1 N N N 25.731 -11.959 41.807 0.840  0.856  -1.476  HQ3  B4G 50 
B4G HQ4  HQ4  H 0 1 N N N 27.921 -10.658 41.732 0.339  -0.713 0.354   HQ4  B4G 51 
B4G HQ5  HQ5  H 0 1 N N N 26.190 -10.088 43.446 2.639  -0.869 -0.661  HQ5  B4G 52 
B4G HQ61 1HQ6 H 0 0 N N N 28.019 -7.956  42.273 1.527  -3.638 -0.041  HQ61 B4G 53 
B4G HQ62 2HQ6 H 0 0 N N N 28.050 -8.634  43.816 2.145  -2.471 1.156   HQ62 B4G 54 
B4G HC   HC   H 0 1 N N N 24.060 -12.015 39.331 1.092  0.348  -4.743  HC   B4G 55 
B4G HD   HD   H 0 1 N N N 27.308 -12.425 40.134 -1.380 0.672  -2.530  HD   B4G 56 
B4G HE   HE   H 0 1 N N N 27.814 -8.588  40.636 -0.564 -2.279 -1.795  HE   B4G 57 
B4G HQ6  HQ6  H 0 1 N N N 27.104 -6.484  43.860 3.853  -2.799 -0.922  HQ6  B4G 58 
B4G H1A  H1A  H 0 1 N N N 16.430 -4.228  38.382 1.079  -6.012 -11.461 H1A  B4G 59 
B4G H2A  H2A  H 0 1 N N N 17.714 -7.052  38.213 2.994  -3.606 -11.251 H2A  B4G 60 
B4G H3A  H3A  H 0 1 N N N 16.170 -5.549  40.446 3.416  -6.420 -10.122 H3A  B4G 61 
B4G H4A  H4A  H 0 1 N N N 18.322 -5.719  41.679 3.054  -5.488 -7.871  H4A  B4G 62 
B4G H5A  H5A  H 0 1 N N N 17.876 -3.689  40.337 1.010  -6.330 -9.080  H5A  B4G 63 
B4G HC6A HC6A H 0 0 N N N 20.783 -4.643  39.994 0.401  -3.760 -7.559  HC6A B4G 64 
B4G H6A1 1H6A H 0 0 N N N 20.138 -3.991  41.454 0.624  -5.373 -6.834  H6A1 B4G 65 
B4G H6   H6   H 0 1 N N N 20.562 -2.610  41.037 -1.151 -5.146 -8.967  H6   B4G 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 
B4G O1  C1A  SING N N 1  
B4G O1  H1   SING N N 2  
B4G O2  C2A  SING N N 3  
B4G O2  H2   SING N N 4  
B4G O3  C3A  SING N N 5  
B4G O3  H3   SING N N 6  
B4G O4  CJ1  SING N N 7  
B4G O4  C4A  SING N N 8  
B4G O5  C1A  SING N N 9  
B4G O5  C5A  SING N N 10 
B4G CJ1 CJ2  SING N N 11 
B4G CJ1 OJ5  SING N N 12 
B4G CJ1 HJ1  SING N N 13 
B4G CJ2 CJ3  SING N N 14 
B4G CJ2 OJ2  SING N N 15 
B4G CJ2 HJ2  SING N N 16 
B4G CJ3 CJ4  SING N N 17 
B4G CJ3 OJ3  SING N N 18 
B4G CJ3 HJ3  SING N N 19 
B4G CJ4 CJ5  SING N N 20 
B4G CJ4 OJ4  SING N N 21 
B4G CJ4 HJ4  SING N N 22 
B4G CJ5 CJ6  SING N N 23 
B4G CJ5 OJ5  SING N N 24 
B4G CJ5 HJ5  SING N N 25 
B4G CJ6 OJ6  SING N N 26 
B4G CJ6 HJ61 SING N N 27 
B4G CJ6 HJ62 SING N N 28 
B4G OJ2 HA   SING N N 29 
B4G OJ3 HB   SING N N 30 
B4G OJ4 CQ1  SING N N 31 
B4G OJ6 HJ6  SING N N 32 
B4G CQ1 CQ2  SING N N 33 
B4G CQ1 OQ5  SING N N 34 
B4G CQ1 HQ1  SING N N 35 
B4G CQ2 CQ3  SING N N 36 
B4G CQ2 OQ2  SING N N 37 
B4G CQ2 HQ2  SING N N 38 
B4G CQ3 CQ4  SING N N 39 
B4G CQ3 OQ3  SING N N 40 
B4G CQ3 HQ3  SING N N 41 
B4G CQ4 CQ5  SING N N 42 
B4G CQ4 OQ4  SING N N 43 
B4G CQ4 HQ4  SING N N 44 
B4G CQ5 CQ6  SING N N 45 
B4G CQ5 OQ5  SING N N 46 
B4G CQ5 HQ5  SING N N 47 
B4G CQ6 OQ6  SING N N 48 
B4G CQ6 HQ61 SING N N 49 
B4G CQ6 HQ62 SING N N 50 
B4G OQ2 HC   SING N N 51 
B4G OQ3 HD   SING N N 52 
B4G OQ4 HE   SING N N 53 
B4G OQ6 HQ6  SING N N 54 
B4G C1A C2A  SING N N 55 
B4G C1A H1A  SING N N 56 
B4G C2A C3A  SING N N 57 
B4G C2A H2A  SING N N 58 
B4G C3A C4A  SING N N 59 
B4G C3A H3A  SING N N 60 
B4G C4A C5A  SING N N 61 
B4G C4A H4A  SING N N 62 
B4G C5A C6A  SING N N 63 
B4G C5A H5A  SING N N 64 
B4G C6A O6   SING N N 65 
B4G C6A HC6A SING N N 66 
B4G C6A H6A1 SING N N 67 
B4G O6  H6   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 
B4G SMILES           ACDLabs              10.04 O(C1C(OC(O)C(O)C1O)CO)C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO                                                                                                                                      
B4G InChI            InChI                1.02b InChI=1/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9-,10-,11-,12-,13-,14+,15+,16-,17+,18+/m1/s1 
B4G InChIKey         InChI                1.02b FYGDTMLNYKFZSV-XJJKTWKOBE                                                                                                                                                                         
B4G SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@H]1O                                                                   
B4G SMILES           CACTVS               3.341 OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](O)[CH](O)O[CH]3CO)[CH](O)[CH](O)[CH]1O                                                                                           
B4G 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](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O                                                                  
B4G SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)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 
B4G "SYSTEMATIC NAME" ACDLabs              10.04 beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose                                                                                                      
B4G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol 
# 
