data_SGD
#

_chem_comp.id                                   SGD
_chem_comp.name                                 6-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                        "6-thio-alpha-D-glucose; 6-thio-D-glucose; 6-thio-glucose"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2013-02-13
_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                    SGD
_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       4J3U
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  SGD  6-thio-alpha-D-glucose  PDB  ?  
2  SGD  6-thio-D-glucose        PDB  ?  
3  SGD  6-thio-glucose          PDB  ?  
#   #
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
SGD  C1   C1   C  0  1  N  N  S  137.818  -0.646  -1.108  -0.698  -1.576   0.263  C1   SGD   1  
SGD  O5   O5   O  0  1  N  N  N  138.555  -0.322   0.076   0.537  -0.966   0.641  O5   SGD   2  
SGD  C2   C2   C  0  1  N  N  R  136.323  -0.585  -0.810  -1.851  -0.610   0.548  C2   SGD   3  
SGD  O2   O2   O  0  1  N  N  N  135.589  -0.809  -2.020  -3.082  -1.194   0.117  O2   SGD   4  
SGD  C3   C3   C  0  1  N  N  S  135.949   0.768  -0.214  -1.611   0.698  -0.213  C3   SGD   5  
SGD  O3   O3   O  0  1  N  N  N  134.578   0.767   0.211  -2.645   1.632   0.105  O3   SGD   6  
SGD  C4   C4   C  0  1  N  N  S  136.858   1.106   0.964  -0.254   1.275   0.200  C4   SGD   7  
SGD  O4   O4   O  0  1  N  N  N  136.532   2.418   1.412   0.013   2.457  -0.557  O4   SGD   8  
SGD  C5   C5   C  0  1  N  N  S  138.325   1.004   0.550   0.837   0.236  -0.072  C5   SGD   9  
SGD  C6   C6   C  0  1  N  N  N  139.322   1.306   1.669   2.189   0.782   0.394  C6   SGD  10  
SGD  S1   S1   S  0  1  N  N  N  140.950   1.402   0.989   3.501  -0.386  -0.060  S1   SGD  11  
SGD  O1   O1   O  0  1  N  Y  N  138.116   0.301  -2.136  -0.670  -1.885  -1.132  O1   SGD  12  
SGD  H1   H1   H  0  1  N  N  N  138.071  -1.662  -1.444  -0.842  -2.492   0.835  H1   SGD  13  
SGD  H2   H2   H  0  1  N  N  N  136.081  -1.369  -0.077  -1.899  -0.405   1.617  H2   SGD  14  
SGD  HO2  H3   H  0  1  N  Y  N  134.657  -0.772  -1.837  -3.295  -2.030   0.555  HO2  SGD  15  
SGD  H3   H4   H  0  1  N  N  N  136.091   1.536  -0.989  -1.615   0.502  -1.285  H3   SGD  16  
SGD  HO3  H5   H  0  1  N  Y  N  134.360   1.615   0.580  -3.534   1.329  -0.124  HO3  SGD  17  
SGD  H4   H6   H  0  1  N  N  N  136.672   0.379   1.768  -0.270   1.518   1.262  H4   SGD  18  
SGD  HO4  H7   H  0  1  N  Y  N  137.088   2.649   2.147  -0.643   3.157  -0.437  HO4  SGD  19  
SGD  H5   H8   H  0  1  N  N  N  138.500   1.720  -0.266   0.879   0.024  -1.140  H5   SGD  20  
SGD  H61  H9   H  0  1  N  N  N  139.064   2.265   2.142   2.376   1.743  -0.084  H61  SGD  21  
SGD  H62  H10  H  0  1  N  N  N  139.284   0.504   2.421   2.175   0.910   1.476  H62  SGD  22  
SGD  H11  H11  H  0  1  N  N  N  141.668   1.659   2.042   4.612   0.214   0.403  H11  SGD  23  
SGD  HO1  H12  H  0  1  N  Y  N  139.045   0.274  -2.332   0.038  -2.494  -1.386  HO1  SGD  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
SGD  O1  C1   SING  N  N   1  
SGD  O2  C2   SING  N  N   2  
SGD  C1  C2   SING  N  N   3  
SGD  C1  O5   SING  N  N   4  
SGD  C2  C3   SING  N  N   5  
SGD  C3  O3   SING  N  N   6  
SGD  C3  C4   SING  N  N   7  
SGD  O5  C5   SING  N  N   8  
SGD  C5  C4   SING  N  N   9  
SGD  C5  C6   SING  N  N  10  
SGD  C4  O4   SING  N  N  11  
SGD  S1  C6   SING  N  N  12  
SGD  C1  H1   SING  N  N  13  
SGD  C2  H2   SING  N  N  14  
SGD  O2  HO2  SING  N  N  15  
SGD  C3  H3   SING  N  N  16  
SGD  O3  HO3  SING  N  N  17  
SGD  C4  H4   SING  N  N  18  
SGD  O4  HO4  SING  N  N  19  
SGD  C5  H5   SING  N  N  20  
SGD  C6  H61  SING  N  N  21  
SGD  C6  H62  SING  N  N  22  
SGD  S1  H11  SING  N  N  23  
SGD  O1  HO1  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
SGD  SMILES            ACDLabs               12.01  "OC1C(O)C(OC(O)C1O)CS"  
SGD  InChI             InChI                 1.03   "InChI=1S/C6H12O5S/c7-3-2(1-12)11-6(10)5(9)4(3)8/h2-10,12H,1H2/t2-,3-,4+,5-,6+/m1/s1"  
SGD  InChIKey          InChI                 1.03   OMLRWUJGVBOYQP-DVKNGEFBSA-N  
SGD  SMILES_CANONICAL  CACTVS                3.370  "O[C@H]1O[C@H](CS)[C@@H](O)[C@H](O)[C@H]1O"  
SGD  SMILES            CACTVS                3.370  "O[CH]1O[CH](CS)[CH](O)[CH](O)[CH]1O"  
SGD  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"  
SGD  SMILES            "OpenEye OEToolkits"  1.7.6  "C(C1C(C(C(C(O1)O)O)O)O)S"  
#   #
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
SGD  "SYSTEMATIC NAME"            ACDLabs               12.01  6-thio-alpha-D-glucopyranose  
SGD  "SYSTEMATIC NAME"            "OpenEye OEToolkits"  1.7.6  "(2S,3R,4S,5S,6S)-6-(sulfanylmethyl)oxane-2,3,4,5-tetrol"  
SGD  "IUPAC CARBOHYDRATE SYMBOL"  PDB-CARE              1.0    a-D-Glcp6SH  
#   #
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
SGD  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
SGD  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
SGD  "CARBOHYDRATE ANOMER"                  alpha     PDB  ?  
SGD  "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
SGD  "Create component"          2013-02-13  PDBJ  
SGD  "Modify atom id"            2013-02-14  PDBJ  
SGD  "Initial release"           2014-02-12  RCSB  
SGD  "Other modification"        2020-07-03  RCSB  
SGD  "Modify synonyms"           2020-07-17  RCSB  
SGD  "Modify linking type"       2020-07-17  RCSB  
SGD  "Modify atom id"            2020-07-17  RCSB  
SGD  "Modify component atom id"  2020-07-17  RCSB  
SGD  "Modify leaving atom flag"  2020-07-17  RCSB  
##
