data_B2G
#

_chem_comp.id                                   B2G
_chem_comp.name                                 GALACTOBIOSE
_chem_comp.type                                 saccharide
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C12 H22 O11"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "BETA-1,4-GALACTOBIOSIDE"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2003-10-23
_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                       342.296
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    B2G
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       1UR4
_chem_comp.pdbx_subcomponent_list               "GAL GAL"
_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_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
B2G  C1A   C1   C  0  1  N  N  R  16.186   -4.958  38.405   3.862   0.146  -0.153  GAL  1  C1   polymer  1   1  
B2G  C2A   C2   C  0  1  N  N  R  15.874   -6.321  39.035   2.965   1.115   0.622  GAL  1  C2   polymer  1   2  
B2G  C3A   C3   C  0  1  N  N  R  15.935   -6.173  40.555   1.995   0.313   1.495  GAL  1  C3   polymer  1   3  
B2G  C4A   C4   C  0  1  N  N  R  17.337   -5.711  40.966   1.190  -0.638   0.604  GAL  1  C4   polymer  1   4  
B2G  C5A   C5   C  0  1  N  N  R  17.646   -4.356  40.289   2.155  -1.539  -0.171  GAL  1  C5   polymer  1   5  
B2G  C6A   C6   C  0  1  N  N  N  19.050   -3.846  40.628   1.361  -2.450  -1.109  GAL  1  C6   polymer  1   6  
B2G  O1A   O11  O  0  1  N  N  N  16.167   -5.074  37.025   4.732   0.886  -1.012  GAL  1  O1   polymer  1   7  
B2G  O2A   O1   O  0  1  N  N  N  14.557   -6.737  38.645   3.772   1.953   1.452  GAL  1  O2   polymer  1   8  
B2G  O3A   O2   O  0  1  N  N  N  15.652   -7.446  41.165   1.105   1.207   2.167  GAL  1  O3   polymer  1   9  
B2G  O4A   O3   O  0  1  N  N  N  18.311   -6.700  40.536   0.403   0.122  -0.316  GAL  1  O4   polymer  1  10  
B2G  O5A   O4   O  0  1  N  N  N  17.516   -4.513  38.827   3.049  -0.729  -0.938  GAL  1  O5   polymer  1  11  
B2G  O6A   O5   O  0  1  N  N  N  19.397   -2.801  39.722   2.251  -3.370  -1.745  GAL  1  O6   polymer  1  12  
B2G  C1B   C7   C  0  1  N  N  S  18.928   -7.345  41.621  -0.899   0.455   0.169  GAL  2  C1   polymer  1  13  
B2G  C2B   C8   C  0  1  N  N  R  19.109   -8.828  41.307  -1.601   1.368  -0.839  GAL  2  C2   polymer  1  14  
B2G  C3B   C9   C  0  1  N  N  S  19.805   -9.460  42.520  -3.017   1.672  -0.340  GAL  2  C3   polymer  1  15  
B2G  C4B   C10  C  0  1  N  N  R  21.168   -8.795  42.714  -3.767   0.353  -0.129  GAL  2  C4   polymer  1  16  
B2G  C5B   C11  C  0  1  N  N  R  20.957   -7.284  42.946  -2.980  -0.521   0.852  GAL  2  C5   polymer  1  17  
B2G  C6B   C12  C  0  1  N  N  N  22.268   -6.532  43.112  -3.692  -1.864   1.022  GAL  2  C6   polymer  1  18  
B2G  O2B   O6   O  0  1  N  N  N  17.818   -9.422  41.130  -0.869   2.588  -0.970  GAL  2  O2   polymer  1  19  
B2G  O3B   O7   O  0  1  N  N  N  20.014  -10.866  42.288  -3.706   2.464  -1.310  GAL  2  O3   polymer  1  20  
B2G  O4B   O8   O  0  1  N  N  N  21.977   -8.991  41.524  -3.895  -0.328  -1.378  GAL  2  O4   polymer  1  21  
B2G  O5B   O9   O  0  1  N  N  N  20.213   -6.707  41.823  -1.663  -0.739   0.342  GAL  2  O5   polymer  1  22  
B2G  O6B   O10  O  0  1  N  N  N  22.819   -6.856  44.395  -3.023  -2.634   2.023  GAL  2  O6   polymer  1  23  
B2G  H1A   H1   H  0  1  N  N  N  15.431   -4.233  38.744   4.456  -0.440   0.548  GAL  1  H1   polymer  1  24  
B2G  H2A   H2   H  0  1  N  N  N  16.626   -7.054  38.709   2.401   1.730  -0.079  GAL  1  H2   polymer  1  25  
B2G  H3A   H3   H  0  1  N  N  N  15.199   -5.421  40.875   2.557  -0.263   2.230  GAL  1  H3   polymer  1  26  
B2G  H4A   H4   H  0  1  N  N  N  17.374   -5.586  42.058   0.535  -1.251   1.223  GAL  1  H4   polymer  1  27  
B2G  H5A   H5   H  0  1  N  N  N  16.911   -3.617  40.641   2.727  -2.147   0.530  GAL  1  H5   polymer  1  28  
B2G  H6A1  H6   H  0  1  N  N  N  19.063   -3.460  41.658   0.618  -3.003  -0.535  GAL  1  H61  polymer  1  29  
B2G  H6A2  H7   H  0  1  N  N  N  19.774   -4.669  40.535   0.861  -1.846  -1.865  GAL  1  H62  polymer  1  30  
B2G  HA    H22  H  0  1  N  N  N  16.360   -4.230  36.633   5.330   0.335  -1.535  GAL  1  HO1  polymer  1  31  
B2G  HB    H8   H  0  1  N  N  N  14.363   -7.581  39.035   4.414   2.487   0.965  GAL  1  HO2  polymer  1  32  
B2G  HC    H9   H  0  1  N  N  N  15.689   -7.360  42.110   1.548   1.842   2.745  GAL  1  HO3  polymer  1  33  
B2G  H6A   H10  H  0  1  N  N  N  20.267   -2.480  39.927   1.815  -3.980  -2.356  GAL  1  HO6  polymer  1  34  
B2G  H1B   H11  H  0  1  N  N  N  18.314   -7.246  42.529  -0.809   0.971   1.126  GAL  2  H1   polymer  1  35  
B2G  HD    H12  H  0  1  N  N  N  19.734   -8.950  40.410  -1.655   0.869  -1.806  GAL  2  H2   polymer  1  36  
B2G  HE    H13  H  0  1  N  N  N  19.189   -9.301  43.418  -2.963   2.217   0.603  GAL  2  H3   polymer  1  37  
B2G  HF    H14  H  0  1  N  N  N  21.665   -9.230  43.593  -4.757   0.558   0.278  GAL  2  H4   polymer  1  38  
B2G  H5B   H15  H  0  1  N  N  N  20.369   -7.160  43.867  -2.918  -0.018   1.817  GAL  2  H5   polymer  1  39  
B2G  H6B1  H16  H  0  1  N  N  N  22.970   -6.832  42.320  -4.725  -1.693   1.324  GAL  2  H61  polymer  1  40  
B2G  H6B2  H17  H  0  1  N  N  N  22.085   -5.449  43.049  -3.675  -2.406   0.076  GAL  2  H62  polymer  1  41  
B2G  H2B   H18  H  0  1  N  N  N  17.918  -10.346  40.934   0.040   2.470  -1.278  GAL  2  HO2  polymer  1  42  
B2G  H3B   H19  H  0  1  N  N  N  20.445  -11.251  43.042  -3.282   3.312  -1.498  GAL  2  HO3  polymer  1  43  
B2G  H4B   H20  H  0  1  N  N  N  22.824   -8.578  41.645  -4.380   0.170  -2.050  GAL  2  HO4  polymer  1  44  
B2G  H6B   H21  H  0  1  N  N  N  23.640   -6.393  44.514  -3.421  -3.500   2.184  GAL  2  HO6  polymer  1  45  
#   #
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
B2G  C1A  O1A   SING  N  N   1  
B2G  C1A  C2A   SING  N  N   2  
B2G  C1A  O5A   SING  N  N   3  
B2G  C2A  O2A   SING  N  N   4  
B2G  C2A  C3A   SING  N  N   5  
B2G  C3A  O3A   SING  N  N   6  
B2G  C3A  C4A   SING  N  N   7  
B2G  C4A  O4A   SING  N  N   8  
B2G  C4A  C5A   SING  N  N   9  
B2G  C5A  C6A   SING  N  N  10  
B2G  C5A  O5A   SING  N  N  11  
B2G  C6A  O6A   SING  N  N  12  
B2G  O4A  C1B   SING  N  N  13  
B2G  C1B  C2B   SING  N  N  14  
B2G  C1B  O5B   SING  N  N  15  
B2G  C2B  O2B   SING  N  N  16  
B2G  C2B  C3B   SING  N  N  17  
B2G  C3B  O3B   SING  N  N  18  
B2G  C3B  C4B   SING  N  N  19  
B2G  C4B  O4B   SING  N  N  20  
B2G  C4B  C5B   SING  N  N  21  
B2G  C5B  O5B   SING  N  N  22  
B2G  C5B  C6B   SING  N  N  23  
B2G  C6B  O6B   SING  N  N  24  
B2G  C1A  H1A   SING  N  N  25  
B2G  C2A  H2A   SING  N  N  26  
B2G  C3A  H3A   SING  N  N  27  
B2G  C4A  H4A   SING  N  N  28  
B2G  C5A  H5A   SING  N  N  29  
B2G  C6A  H6A1  SING  N  N  30  
B2G  C6A  H6A2  SING  N  N  31  
B2G  O2A  HB    SING  N  N  32  
B2G  O3A  HC    SING  N  N  33  
B2G  O6A  H6A   SING  N  N  34  
B2G  C1B  H1B   SING  N  N  35  
B2G  C2B  HD    SING  N  N  36  
B2G  C3B  HE    SING  N  N  37  
B2G  C4B  HF    SING  N  N  38  
B2G  C5B  H5B   SING  N  N  39  
B2G  C6B  H6B1  SING  N  N  40  
B2G  C6B  H6B2  SING  N  N  41  
B2G  O2B  H2B   SING  N  N  42  
B2G  O3B  H3B   SING  N  N  43  
B2G  O4B  H4B   SING  N  N  44  
B2G  O6B  H6B   SING  N  N  45  
B2G  O1A  HA    SING  N  N  46  
#   #
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
B2G  SMILES            ACDLabs               10.04  "O(C1C(OC(O)C(O)C1O)CO)C2OC(C(O)C(O)C2O)CO"  
B2G  SMILES_CANONICAL  CACTVS                3.341  "OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O"  
B2G  SMILES            CACTVS                3.341  "OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)[CH](O)[CH]1O"  
B2G  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)CO)O)O)O)O"  
B2G  SMILES            "OpenEye OEToolkits"  1.5.0  "C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O"  
B2G  InChI             InChI                 1.03   "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+,11-,12+/m1/s1"  
B2G  InChIKey          InChI                 1.03   GUBGYTABKSRVRQ-WWZHPTPQSA-N  
#   #
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
B2G  "SYSTEMATIC NAME"  ACDLabs               10.04  4-O-beta-D-galactopyranosyl-beta-D-galactopyranose  
B2G  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxane-2,3,4-triol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
B2G  "Create component"    2003-10-23  EBI   
B2G  "Modify descriptor"   2011-06-04  RCSB  
B2G  "Other modification"  2020-07-03  RCSB  
B2G  "Obsolete component"  2020-07-17  RCSB  
##
