data_Z9E
#

_chem_comp.id                                   Z9E
_chem_comp.name                                 1-thio-alpha-D-glucopyranose
_chem_comp.type                                 "D-saccharide, alpha linking"
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C6 H12 O5 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                   2020-07-17
_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                       196.221
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Z9E
_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       9CGT
_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
Z9E  C1   C1   C  0  1  N  N  R  61.418  17.709   8.349  -0.614  -1.257   0.666  C1   Z9E   1  
Z9E  S1   S1   S  0  1  N  Y  N  60.415  17.110   6.937  -0.757  -1.947  -1.005  S1   Z9E   2  
Z9E  C2   C2   C  0  1  N  N  R  62.371  16.655   8.936  -1.519  -0.029   0.791  C2   Z9E   3  
Z9E  O2   O2   O  0  1  N  N  N  62.963  15.896   7.886  -2.867  -0.396   0.491  O2   Z9E   4  
Z9E  C3   C3   C  0  1  N  N  S  61.641  15.716   9.904  -1.048   1.044  -0.197  C3   Z9E   5  
Z9E  O3   O3   O  0  1  N  N  N  62.585  14.859  10.536  -1.841   2.222  -0.036  O3   Z9E   6  
Z9E  C4   C4   C  0  1  N  N  S  60.904  16.533  10.963   0.421   1.373   0.085  C4   Z9E   7  
Z9E  O4   O4   O  0  1  N  N  N  60.166  15.652  11.849   0.891   2.320  -0.876  O4   Z9E   8  
Z9E  C5   C5   C  0  1  N  N  R  59.952  17.523  10.283   1.251   0.090  -0.012  C5   Z9E   9  
Z9E  O5   O5   O  0  1  N  N  N  60.680  18.378   9.369   0.742  -0.876   0.910  O5   Z9E  10  
Z9E  C6   C6   C  0  1  N  N  N  59.318  18.391  11.360   2.710   0.400   0.328  C6   Z9E  11  
Z9E  O6   O6   O  0  1  N  N  N  60.188  19.475  11.663   3.505  -0.770   0.124  O6   Z9E  12  
Z9E  H1   H1   H  0  1  N  N  N  62.069  18.464   7.884  -0.917  -2.008   1.396  H1   Z9E  13  
Z9E  HS1  HS1  H  0  1  N  Y  N  59.715  18.164   6.636   0.078  -3.002  -0.970  HS1  Z9E  14  
Z9E  H2   H2   H  0  1  N  N  N  63.157  17.181   9.498  -1.465   0.362   1.807  H2   Z9E  15  
Z9E  HO2  HO2  H  0  1  N  Y  N  63.550  15.247   8.256  -3.228  -1.076   1.075  HO2  Z9E  16  
Z9E  H3   H3   H  0  1  N  N  N  60.907  15.124   9.337  -1.151   0.672  -1.216  H3   Z9E  17  
Z9E  HO3  HO3  H  0  1  N  Y  N  62.133  14.277  11.136  -2.786   2.085  -0.193  HO3  Z9E  18  
Z9E  H4   H4   H  0  1  N  N  N  61.644  17.103  11.543   0.514   1.793   1.087  H4   Z9E  19  
Z9E  H5   H5   H  0  1  N  N  N  59.167  16.967   9.750   1.189  -0.307  -1.025  H5   Z9E  20  
Z9E  H61  H61  H  0  1  N  N  N  58.356  18.782  10.997   3.071   1.201  -0.318  H61  Z9E  21  
Z9E  H62  H62  H  0  1  N  N  N  59.151  17.789  12.266   2.783   0.712   1.369  H62  Z9E  22  
Z9E  HO6  HO6  H  0  1  N  Y  N  59.795  20.019  12.335   4.444  -0.647   0.321  HO6  Z9E  23  
Z9E  HO4  HO4  H  0  1  N  N  N  59.711  16.169  12.504   0.406   3.157  -0.874  HO4  Z9E  24  
#   #
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
Z9E  C1  S1   SING  N  N   1  
Z9E  C1  C2   SING  N  N   2  
Z9E  C1  O5   SING  N  N   3  
Z9E  C1  H1   SING  N  N   4  
Z9E  S1  HS1  SING  N  N   5  
Z9E  C2  O2   SING  N  N   6  
Z9E  C2  C3   SING  N  N   7  
Z9E  C2  H2   SING  N  N   8  
Z9E  O2  HO2  SING  N  N   9  
Z9E  C3  O3   SING  N  N  10  
Z9E  C3  C4   SING  N  N  11  
Z9E  C3  H3   SING  N  N  12  
Z9E  O3  HO3  SING  N  N  13  
Z9E  C4  O4   SING  N  N  14  
Z9E  C4  C5   SING  N  N  15  
Z9E  C4  H4   SING  N  N  16  
Z9E  C5  O5   SING  N  N  17  
Z9E  C5  C6   SING  N  N  18  
Z9E  C5  H5   SING  N  N  19  
Z9E  C6  O6   SING  N  N  20  
Z9E  C6  H61  SING  N  N  21  
Z9E  C6  H62  SING  N  N  22  
Z9E  O6  HO6  SING  N  N  23  
Z9E  O4  HO4  SING  N  N  24  
#   #
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
Z9E  SMILES            ACDLabs               12.01  "OC1C(O)C(OC(S)C1O)CO"  
Z9E  InChI             InChI                 1.03   "InChI=1S/C6H12O5S/c7-1-2-3(8)4(9)5(10)6(12)11-2/h2-10,12H,1H2/t2-,3-,4+,5-,6-/m1/s1"  
Z9E  InChIKey          InChI                 1.03   JUSMHIGDXPKSID-VFUOTHLCSA-N  
Z9E  SMILES_CANONICAL  CACTVS                3.370  "OC[C@H]1O[C@H](S)[C@H](O)[C@@H](O)[C@@H]1O"  
Z9E  SMILES            CACTVS                3.370  "OC[CH]1O[CH](S)[CH](O)[CH](O)[CH]1O"  
Z9E  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)S)O)O)O)O"  
Z9E  SMILES            "OpenEye OEToolkits"  1.7.6  "C(C1C(C(C(C(O1)S)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
Z9E  "SYSTEMATIC NAME"  ACDLabs               12.01  1-thio-alpha-D-glucopyranose  
Z9E  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-sulfanyl-oxane-3,4,5-triol"  
#   #
loop_
_pdbx_chem_comp_feature.comp_id
_pdbx_chem_comp_feature.type
_pdbx_chem_comp_feature.value
_pdbx_chem_comp_feature.source
_pdbx_chem_comp_feature.support
Z9E  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
Z9E  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
Z9E  "CARBOHYDRATE ANOMER"                  alpha     PDB  ?  
Z9E  "CARBOHYDRATE PRIMARY CARBONYL GROUP"  aldose    PDB  ?  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
Z9E  "Create component"          2012-12-18  RCSB  
Z9E  "Modify atom id"            2020-05-09  RCSB  
Z9E  "Modify component atom id"  2020-07-17  RCSB  
Z9E  "Initial release"           2020-07-29  RCSB  
##
