data_YZT
#

_chem_comp.id                                   YZT
_chem_comp.name                                 6-deoxy-6-sulfo-beta-D-glucopyranose
_chem_comp.type                                 SACCHARIDE
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C6 H12 O8 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2012-12-18
_chem_comp.pdbx_modified_date                   2022-04-08
_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                       244.220
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    YZT
_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       1Q90
_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
YZT  C1    C1    C  0  1  N  N  R  3.304  -4.125  -4.097   1.418  -1.433   0.238  C1    YZT   1  
YZT  C2    C2    C  0  1  N  N  R  4.334  -3.712  -5.148   2.615  -0.582  -0.194  C2    YZT   2  
YZT  C3    C3    C  0  1  N  N  S  5.760  -3.860  -4.618   2.389   0.866   0.250  C3    YZT   3  
YZT  C4    C4    C  0  1  N  N  S  5.907  -3.219  -3.238   1.071   1.372  -0.344  C4    YZT   4  
YZT  C5    C5    C  0  1  N  N  S  4.793  -3.688  -2.299  -0.066   0.445   0.095  C5    YZT   5  
YZT  C6    C6    C  0  1  N  N  N  4.849  -2.973  -0.953  -1.377   0.909  -0.544  C6    YZT   6  
YZT  O1    O1    O  0  1  N  Y  N  2.007  -3.825  -4.611   1.595  -2.774  -0.222  O1    YZT   7  
YZT  O1S6  O1S6  O  0  0  N  N  N  4.031  -2.728   1.454  -3.980   0.456  -0.611  O1S6  YZT   8  
YZT  O2    O2    O  0  1  N  N  N  4.165  -4.547  -6.293   3.805  -1.089   0.413  O2    YZT   9  
YZT  O2S6  O2S6  O  0  0  N  N  N  3.681  -4.942   0.329  -2.645  -1.433  -0.380  O2S6  YZT  10  
YZT  O3    O3    O  0  1  N  N  N  6.668  -3.208  -5.507   3.467   1.682  -0.213  O3    YZT  11  
YZT  O3S6  O3S6  O  0  0  N  N  N  2.299  -2.930  -0.347  -2.973   0.181   1.466  O3S6  YZT  12  
YZT  O4    O4    O  0  1  N  N  N  7.171  -3.576  -2.684   0.815   2.697   0.123  O4    YZT  13  
YZT  O5    O5    O  0  1  N  N  N  3.517  -3.412  -2.881   0.221  -0.891  -0.323  O5    YZT  14  
YZT  S6    S6    S  0  1  N  N  N  3.552  -3.511   0.105  -2.747  -0.096   0.091  S6    YZT  15  
YZT  H1    H1    H  0  1  N  N  N  3.397  -5.207  -3.920   1.344  -1.429   1.326  H1    YZT  16  
YZT  H1O   H1O   H  0  1  N  Y  N  1.348  -4.074  -3.974   0.873  -3.371   0.017  H1O   YZT  17  
YZT  H1S6  H1S6  H  0  0  N  N  N  3.398  -2.054   1.671  -4.803   0.011  -0.368  H1S6  YZT  18  
YZT  H2    H2    H  0  1  N  N  N  4.163  -2.659  -5.417   2.715  -0.620  -1.279  H2    YZT  19  
YZT  H2O   H2O   H  0  1  N  N  N  4.798  -4.305  -6.959   4.007  -2.005   0.178  H2O   YZT  20  
YZT  H3    H3    H  0  1  N  N  N  6.003  -4.930  -4.542   2.341   0.910   1.338  H3    YZT  21  
YZT  H3O   H3O   H  0  1  N  N  N  7.555  -3.300  -5.178   4.335   1.413   0.119  H3O   YZT  22  
YZT  H4    H4    H  0  1  N  N  N  5.838  -2.127  -3.348   1.140   1.375  -1.432  H4    YZT  23  
YZT  H4O   H4O   H  0  1  N  N  N  7.265  -3.179  -1.826   1.499   3.338  -0.115  H4O   YZT  24  
YZT  H5    H5    H  0  1  N  N  N  4.905  -4.769  -2.131  -0.160   0.474   1.180  H5    YZT  25  
YZT  H61   H61   H  0  1  N  N  N  5.816  -3.186  -0.473  -1.550   1.957  -0.298  H61   YZT  26  
YZT  H62   H62   H  0  1  N  N  N  4.752  -1.890  -1.118  -1.314   0.796  -1.626  H62   YZT  27  
#   #
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
YZT  C1    O1    SING  N  N   1  
YZT  C1    C2    SING  N  N   2  
YZT  C1    O5    SING  N  N   3  
YZT  C1    H1    SING  N  N   4  
YZT  C2    O2    SING  N  N   5  
YZT  C2    C3    SING  N  N   6  
YZT  C2    H2    SING  N  N   7  
YZT  C3    O3    SING  N  N   8  
YZT  C3    C4    SING  N  N   9  
YZT  C3    H3    SING  N  N  10  
YZT  C4    O4    SING  N  N  11  
YZT  C4    C5    SING  N  N  12  
YZT  C4    H4    SING  N  N  13  
YZT  C5    C6    SING  N  N  14  
YZT  C5    H5    SING  N  N  15  
YZT  C5    O5    SING  N  N  16  
YZT  C6    S6    SING  N  N  17  
YZT  C6    H61   SING  N  N  18  
YZT  C6    H62   SING  N  N  19  
YZT  O1    H1O   SING  N  N  20  
YZT  O1S6  H1S6  SING  N  N  21  
YZT  O1S6  S6    SING  N  N  22  
YZT  O2    H2O   SING  N  N  23  
YZT  O2S6  S6    DOUB  N  N  24  
YZT  O3    H3O   SING  N  N  25  
YZT  O3S6  S6    DOUB  N  N  26  
YZT  O4    H4O   SING  N  N  27  
#   #
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
YZT  SMILES            ACDLabs               12.01  "O=S(=O)(O)CC1OC(O)C(O)C(O)C1O"  
YZT  InChI             InChI                 1.03   "InChI=1S/C6H12O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/t2-,3-,4+,5-,6-/m1/s1"  
YZT  InChIKey          InChI                 1.03   QFBWOLBPVQLZEH-VFUOTHLCSA-N  
YZT  SMILES_CANONICAL  CACTVS                3.370  "O[C@@H]1O[C@H](C[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O"  
YZT  SMILES            CACTVS                3.370  "O[CH]1O[CH](C[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O"  
YZT  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)S(=O)(=O)O"  
YZT  SMILES            "OpenEye OEToolkits"  1.7.6  "C(C1C(C(C(C(O1)O)O)O)O)S(=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
YZT  "SYSTEMATIC NAME"  ACDLabs               12.01  6-deoxy-6-sulfo-beta-D-glucopyranose  
YZT  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "[(2S,3S,4S,5R,6R)-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methanesulfonic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
YZT  "Create component"    2012-12-18  RCSB  
YZT  "Other modification"  2013-01-11  RCSB  
YZT  "Modify atom id"      2013-03-03  RCSB  
YZT  "Initial release"     2022-04-13  RCSB  
##
