data_6GB
#

_chem_comp.id                                   6GB
_chem_comp.name                                 "6-O-(6-O-phosphono-beta-D-glucopyranosyl)-beta-D-glucopyranose"
_chem_comp.type                                 saccharide
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C12 H23 O14 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "gentiobiose 6-phosphate"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2012-08-24
_chem_comp.pdbx_modified_date                   2020-07-17
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  OBS
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       422.276
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    6GB
_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       4GPN
_chem_comp.pdbx_subcomponent_list               "BGC BG6"
_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_comp_id
_chem_comp_atom.pdbx_residue_numbering
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_polymer_type
_chem_comp_atom.pdbx_component_id
_chem_comp_atom.pdbx_ordinal
6GB  "C2'"  C8   C  0  1  N  N  R  -0.703  10.870  29.881  -5.549   0.631   0.207  BGC  1  C2    polymer  1   1  
6GB  "C3'"  C11  C  0  1  N  N  S   0.348  10.021  30.154  -4.637   1.767  -0.267  BGC  1  C3    polymer  1   2  
6GB  "C4'"  C10  C  0  1  N  N  S  -0.044   8.632  29.959  -3.220   1.523   0.259  BGC  1  C4    polymer  1   3  
6GB  "C5'"  C9   C  0  1  N  N  R  -0.524   8.436  28.559  -2.735   0.152  -0.218  BGC  1  C5    polymer  1   4  
6GB  "C6'"  C12  C  0  1  N  N  N  -0.842   6.985  28.364  -1.343  -0.124   0.353  BGC  1  C6    polymer  1   5  
6GB  "C1'"  C7   C  0  1  N  N  R  -1.343  10.612  28.500  -4.974  -0.706  -0.268  BGC  1  C1    polymer  1   6  
6GB  "O1'"  O10  O  0  1  N  N  N  -2.503  11.328  28.374  -5.788  -1.775   0.218  BGC  1  O1    polymer  1   7  
6GB  "O2'"  O11  O  0  1  N  N  N  -0.240  12.243  29.977  -6.857   0.808  -0.338  BGC  1  O2    polymer  1   8  
6GB  "O3'"  O14  O  0  1  N  N  N   0.816  10.209  31.557  -5.126   3.013   0.234  BGC  1  O3    polymer  1   9  
6GB  "O4'"  O13  O  0  1  N  N  N   1.041   7.781  30.216  -2.345   2.539  -0.237  BGC  1  O4    polymer  1  10  
6GB  "O5'"  O12  O  0  1  N  N  N  -1.631   9.247  28.259  -3.643  -0.856   0.231  BGC  1  O5    polymer  1  11  
6GB  O1     O6   O  0  1  N  N  N   0.269   6.161  28.409  -0.842  -1.350  -0.184  BGC  1  O6    polymer  1  12  
6GB  C1     C1   C  0  1  N  N  R   0.300   4.929  27.745   0.460  -1.703   0.288  BG6  2  C1    polymer  1  13  
6GB  C2     C2   C  0  1  N  N  R  -1.068   4.528  27.252   0.841  -3.085  -0.251  BG6  2  C2    polymer  1  14  
6GB  O5     O5   O  0  1  N  N  N   1.266   4.949  26.720   1.409  -0.737  -0.166  BG6  2  O5    polymer  1  15  
6GB  C3     C3   C  0  1  N  N  S  -1.066   4.294  25.857   2.260  -3.430   0.210  BG6  2  C3    polymer  1  16  
6GB  O2     O9   O  0  1  N  N  N  -1.473   3.353  27.936  -0.074  -4.062   0.250  BG6  2  O2    polymer  1  17  
6GB  C4     C4   C  0  1  N  N  S  -0.540   5.421  25.169   3.220  -2.335  -0.266  BG6  2  C4    polymer  1  18  
6GB  O3     O8   O  0  1  N  N  N  -2.424   3.949  25.418   2.652  -4.686  -0.347  BG6  2  O3    polymer  1  19  
6GB  C5     C5   C  0  1  N  N  R   0.882   5.708  25.596   2.747  -0.982   0.273  BG6  2  C5    polymer  1  20  
6GB  O4     O7   O  0  1  N  N  N  -0.553   5.253  23.733   4.536  -2.608   0.219  BG6  2  O4    polymer  1  21  
6GB  C6     C6   C  0  1  N  N  N   1.039   7.166  25.905   3.666   0.125  -0.247  BG6  2  C6    polymer  1  22  
6GB  O6     O4   O  0  1  N  N  N   1.623   8.020  24.967   3.296   1.370   0.348  BG6  2  O6    polymer  1  23  
6GB  P      P1   P  0  1  N  N  N   0.712   8.695  23.879   4.052   2.754   0.027  BG6  2  P     polymer  1  24  
6GB  O1P    O2   O  0  1  N  N  N   1.581   9.628  23.087   3.826   3.144  -1.519  BG6  2  O1P   polymer  1  25  
6GB  O3P    O1   O  0  1  N  N  N  -0.409   9.499  24.539   3.460   3.920   0.966  BG6  2  O2P   polymer  1  26  
6GB  O2P    O3   O  0  1  N  N  N   0.137   7.617  22.964   5.501   2.598   0.289  BG6  2  O3P   polymer  1  27  
6GB  H15    H15  H  0  1  N  N  N  -1.491  10.721  30.634  -5.603   0.637   1.296  BGC  1  H2    polymer  1  28  
6GB  H20    H20  H  0  1  N  N  N   1.188  10.245  29.481  -4.623   1.791  -1.357  BGC  1  H3    polymer  1  29  
6GB  H18    H18  H  0  1  N  N  N  -0.870   8.395  30.646  -3.226   1.548   1.349  BGC  1  H4    polymer  1  30  
6GB  H17    H17  H  0  1  N  N  N   0.303   8.693  27.880  -2.690   0.141  -1.307  BGC  1  H5    polymer  1  31  
6GB  H22    H22  H  0  1  N  N  N  -1.325   6.864  27.383  -1.404  -0.201   1.439  BGC  1  H6C1  polymer  1  32  
6GB  H23    H23  H  0  1  N  N  N  -1.538   6.673  29.156  -0.671   0.691   0.084  BGC  1  H6C2  polymer  1  33  
6GB  H13    H13  H  0  1  N  N  N  -0.622  10.956  27.744  -4.958  -0.728  -1.358  BGC  1  H1    polymer  1  34  
6GB  H14    H14  H  0  1  N  N  N  -2.327  12.248  28.533  -5.482  -2.654  -0.045  BGC  1  HA    polymer  1  35  
6GB  H16    H16  H  0  1  N  N  N   0.151  12.387  30.831  -7.487   0.121  -0.082  BGC  1  HB    polymer  1  36  
6GB  H21    H21  H  0  1  N  N  N   1.540   9.619  31.732  -6.024   3.228  -0.054  BGC  1  HC    polymer  1  37  
6GB  H19    H19  H  0  1  N  N  N   1.341   7.911  31.108  -2.593   3.435   0.027  BGC  1  HD    polymer  1  38  
6GB  H1     H1   H  0  1  N  N  N   0.604   4.163  28.474   0.457  -1.726   1.378  BG6  2  HC1   polymer  1  39  
6GB  H2     H2   H  0  1  N  N  N  -1.768   5.344  27.484   0.803  -3.074  -1.340  BG6  2  HC2   polymer  1  40  
6GB  H3     H3   H  0  1  N  N  N  -0.418   3.430  25.651   2.286  -3.489   1.298  BG6  2  HC3   polymer  1  41  
6GB  H12    H12  H  0  1  N  N  N  -1.473   3.515  28.872  -0.995  -3.903  -0.000  BG6  2  HO2   polymer  1  42  
6GB  H4     H4   H  0  1  N  N  N  -1.147   6.303  25.421   3.231  -2.308  -1.356  BG6  2  HC4   polymer  1  43  
6GB  H11    H11  H  0  1  N  N  N  -2.732   3.193  25.904   2.082  -5.424  -0.091  BG6  2  HO3   polymer  1  44  
6GB  H5     H5   H  0  1  N  N  N   1.544   5.465  24.752   2.775  -0.996   1.363  BG6  2  HC5   polymer  1  45  
6GB  H10    H10  H  0  1  N  N  N  -0.311   6.071  23.316   4.899  -3.451  -0.084  BG6  2  HO4   polymer  1  46  
6GB  H6     H6   H  0  1  N  N  N   1.649   7.233  26.818   4.699  -0.109   0.011  BG6  2  HC61  polymer  1  47  
6GB  H7     H7   H  0  1  N  N  N   0.031   7.558  26.107   3.570   0.197  -1.331  BG6  2  HC62  polymer  1  48  
6GB  H9     H9   H  0  1  N  N  N   1.594   9.354  22.177   2.898   3.263  -1.763  BG6  2  H1O1  polymer  1  49  
6GB  H8     H8   H  0  1  N  N  N  -1.250   9.168  24.248   3.871   4.785   0.826  BG6  2  H2O2  polymer  1  50  
#   #
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
6GB  O2P    P      DOUB  N  N   1  
6GB  O1P    P      SING  N  N   2  
6GB  O4     C4     SING  N  N   3  
6GB  P      O3P    SING  N  N   4  
6GB  P      O6     SING  N  N   5  
6GB  O6     C6     SING  N  N   6  
6GB  C4     C5     SING  N  N   7  
6GB  C4     C3     SING  N  N   8  
6GB  O3     C3     SING  N  N   9  
6GB  C5     C6     SING  N  N  10  
6GB  C5     O5     SING  N  N  11  
6GB  C3     C2     SING  N  N  12  
6GB  O5     C1     SING  N  N  13  
6GB  C2     C1     SING  N  N  14  
6GB  C2     O2     SING  N  N  15  
6GB  C1     O1     SING  N  N  16  
6GB  "O5'"  "C1'"  SING  N  N  17  
6GB  "O5'"  "C5'"  SING  N  N  18  
6GB  "C6'"  O1     SING  N  N  19  
6GB  "C6'"  "C5'"  SING  N  N  20  
6GB  "O1'"  "C1'"  SING  N  N  21  
6GB  "C1'"  "C2'"  SING  N  N  22  
6GB  "C5'"  "C4'"  SING  N  N  23  
6GB  "C2'"  "O2'"  SING  N  N  24  
6GB  "C2'"  "C3'"  SING  N  N  25  
6GB  "C4'"  "C3'"  SING  N  N  26  
6GB  "C4'"  "O4'"  SING  N  N  27  
6GB  "C3'"  "O3'"  SING  N  N  28  
6GB  C1     H1     SING  N  N  29  
6GB  C2     H2     SING  N  N  30  
6GB  C3     H3     SING  N  N  31  
6GB  C4     H4     SING  N  N  32  
6GB  C5     H5     SING  N  N  33  
6GB  C6     H6     SING  N  N  34  
6GB  C6     H7     SING  N  N  35  
6GB  O3P    H8     SING  N  N  36  
6GB  O1P    H9     SING  N  N  37  
6GB  O4     H10    SING  N  N  38  
6GB  O3     H11    SING  N  N  39  
6GB  O2     H12    SING  N  N  40  
6GB  "C1'"  H13    SING  N  N  41  
6GB  "O1'"  H14    SING  N  N  42  
6GB  "C2'"  H15    SING  N  N  43  
6GB  "O2'"  H16    SING  N  N  44  
6GB  "C5'"  H17    SING  N  N  45  
6GB  "C4'"  H18    SING  N  N  46  
6GB  "O4'"  H19    SING  N  N  47  
6GB  "C3'"  H20    SING  N  N  48  
6GB  "O3'"  H21    SING  N  N  49  
6GB  "C6'"  H22    SING  N  N  50  
6GB  "C6'"  H23    SING  N  N  51  
#   #
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
6GB  SMILES            ACDLabs               12.01  "O=P(O)(O)OCC2OC(OCC1OC(O)C(O)C(O)C1O)C(O)C(O)C2O"  
6GB  InChI             InChI                 1.03   "InChI=1S/C12H23O14P/c13-5-3(25-11(19)9(17)7(5)15)1-23-12-10(18)8(16)6(14)4(26-12)2-24-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1"  
6GB  InChIKey          InChI                 1.03   MPJUWDDYGSGMFC-LIZSDCNHSA-N  
6GB  SMILES_CANONICAL  CACTVS                3.370  "O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O"  
6GB  SMILES            CACTVS                3.370  "O[CH]1O[CH](CO[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O"  
6GB  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O"  
6GB  SMILES            "OpenEye OEToolkits"  1.7.6  "C(C1C(C(C(C(O1)O)O)O)O)OC2C(C(C(C(O2)COP(=O)(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
6GB  "SYSTEMATIC NAME"  ACDLabs               12.01  "6-O-(6-O-phosphono-beta-D-glucopyranosyl)-beta-D-glucopyranose"  
6GB  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "[(2R,3S,4S,5R,6R)-3,4,5-tris(oxidanyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methoxy]oxan-2-yl]methyl dihydrogen phosphate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
6GB  "Create component"    2012-08-24  RCSB  
6GB  "Other modification"  2012-09-13  RCSB  
6GB  "Initial release"     2012-09-28  RCSB  
6GB  "Other modification"  2020-07-03  RCSB  
6GB  "Obsolete component"  2020-07-17  RCSB  
##
