data_TH1
#

_chem_comp.id                                   TH1
_chem_comp.name                                 "(1R)-1,5-anhydro-1-(5-methyl-1,3-benzothiazol-2-yl)-D-glucitol"
_chem_comp.type                                 D-saccharide
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C14 H17 N O5 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-BENZOTHIAZOLE; 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1,3,4-BENZOTHIAZOLE"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2004-10-05
_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                       311.353
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    TH1
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  Y
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       1XL1
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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  TH1  "2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-BENZOTHIAZOLE"        PDB  ?  
2  TH1  "2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1,3,4-BENZOTHIAZOLE"  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
TH1  C1    C1    C  0  1  N  N  R  33.308  22.973  28.006   0.951  -0.185   0.542  C1    TH1   1  
TH1  C2    C2    C  0  1  N  N  R  33.696  23.211  26.460   1.520  -1.410  -0.179  C2    TH1   2  
TH1  O2    O2    O  0  1  N  N  N  33.862  24.577  26.163   0.832  -2.583   0.258  O2    TH1   3  
TH1  C3    C3    C  0  1  N  N  S  32.559  22.618  25.553   3.011  -1.538   0.149  C3    TH1   4  
TH1  O3    O3    O  0  1  N  N  N  32.846  22.775  24.163   3.567  -2.636  -0.577  O3    TH1   5  
TH1  C4    C4    C  0  1  N  N  S  32.402  21.118  25.878   3.724  -0.244  -0.253  C4    TH1   6  
TH1  O4    O4    O  0  1  N  N  N  31.389  20.559  25.116   5.103  -0.325   0.115  O4    TH1   7  
TH1  C5    C5    C  0  1  N  N  R  32.105  20.898  27.429   3.070   0.936   0.471  C5    TH1   8  
TH1  O5    O5    O  0  1  N  N  N  33.135  21.498  28.260   1.679   0.980   0.147  O5    TH1   9  
TH1  C6    C6    C  0  1  N  N  N  31.995  19.416  27.802   3.738   2.239   0.029  C6    TH1  10  
TH1  O6    O6    O  0  1  N  N  N  33.011  18.685  27.102   3.209   3.328   0.789  O6    TH1  11  
TH1  C7    C7    C  0  1  Y  N  N  34.403  23.504  28.976  -0.501  -0.017   0.178  C7    TH1  12  
TH1  N1    N1    N  0  1  Y  N  N  34.041  24.119  30.045  -1.476  -0.305   0.955  N1    TH1  13  
TH1  C8    C8    C  0  1  Y  N  N  35.035  24.541  30.849  -2.726  -0.104   0.496  C8    TH1  14  
TH1  C9    C9    C  0  1  Y  N  N  34.940  25.246  32.085  -3.965  -0.330   1.130  C9    TH1  15  
TH1  C10   C10   C  0  1  Y  N  N  36.165  25.578  32.744  -5.131  -0.056   0.483  C10   TH1  16  
TH1  C11   C11   C  0  1  Y  N  N  37.430  25.223  32.181  -5.124   0.450  -0.809  C11   TH1  17  
TH1  C12   C12   C  0  1  Y  N  N  37.502  24.520  30.943  -3.929   0.681  -1.453  C12   TH1  18  
TH1  C13   C13   C  0  1  Y  N  N  36.278  24.196  30.288  -2.726   0.407  -0.807  C13   TH1  19  
TH1  S1    S1    S  0  1  Y  N  N  36.173  23.333  28.754  -1.052   0.587  -1.320  S1    TH1  20  
TH1  C14   C14   C  0  1  N  N  N       ?       ?       ?  -6.445  -0.306   1.178  C14   TH1  21  
TH1  H1    H1    H  0  1  N  N  N  32.363  23.497  28.211   1.042  -0.322   1.620  H1    TH1  22  
TH1  H2    H2    H  0  1  N  N  N  34.624  22.657  26.257   1.392  -1.292  -1.255  H2    TH1  23  
TH1  HO2   HO2   H  0  1  N  Y  N  34.089  24.677  25.246  -0.119  -2.568   0.087  HO2   TH1  24  
TH1  H3    H3    H  0  1  N  N  N  31.618  23.130  25.804   3.136  -1.708   1.219  H3    TH1  25  
TH1  HO3   HO3   H  0  1  N  Y  N  32.138  22.405  23.649   3.157  -3.489  -0.377  HO3   TH1  26  
TH1  H4    H4    H  0  1  N  N  N  33.358  20.622  25.655   3.642  -0.102  -1.330  H4    TH1  27  
TH1  HO4   HO4   H  0  1  N  Y  N  31.305  19.637  25.328   5.580  -1.054  -0.304  HO4   TH1  28  
TH1  H5    H5    H  0  1  N  N  N  31.140  21.378  27.649   3.189   0.813   1.548  H5    TH1  29  
TH1  H61   H61   H  0  1  N  N  N  32.135  19.297  28.887   4.814   2.171   0.194  H61   TH1  30  
TH1  H62   H62   H  0  1  N  N  N  31.003  19.036  27.516   3.543   2.407  -1.030  H62   TH1  31  
TH1  HO6   HO6   H  0  1  N  Y  N  32.951  17.764  27.327   3.588   4.188   0.561  HO6   TH1  32  
TH1  H9    H9    H  0  1  N  N  N  33.983  25.518  32.506  -3.989  -0.724   2.136  H9    TH1  33  
TH1  H11   H11   H  0  1  N  N  N  38.340  25.490  32.698  -6.057   0.662  -1.310  H11   TH1  34  
TH1  H12   H12   H  0  1  N  N  N  38.454  24.242  30.515  -3.925   1.075  -2.459  H12   TH1  35  
TH1  H141  H141  H  0  0  N  N  N  -0.773  -0.222  -0.772  -6.745   0.591   1.720  H141  TH1  36  
TH1  H142  H142  H  0  0  N  N  N   0.955   0.259   0.514  -7.206  -0.554   0.438  H142  TH1  37  
TH1  H143  H143  H  0  0  N  N  N  -0.892  -0.544  -0.390  -6.334  -1.134   1.878  H143  TH1  38  
#   #
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
TH1  C1   C2    SING  N  N   1  
TH1  C1   O5    SING  N  N   2  
TH1  C1   C7    SING  N  N   3  
TH1  C1   H1    SING  N  N   4  
TH1  C2   O2    SING  N  N   5  
TH1  C2   C3    SING  N  N   6  
TH1  C2   H2    SING  N  N   7  
TH1  O2   HO2   SING  N  N   8  
TH1  C3   O3    SING  N  N   9  
TH1  C3   C4    SING  N  N  10  
TH1  C3   H3    SING  N  N  11  
TH1  O3   HO3   SING  N  N  12  
TH1  C4   O4    SING  N  N  13  
TH1  C4   C5    SING  N  N  14  
TH1  C4   H4    SING  N  N  15  
TH1  O4   HO4   SING  N  N  16  
TH1  C5   O5    SING  N  N  17  
TH1  C5   C6    SING  N  N  18  
TH1  C5   H5    SING  N  N  19  
TH1  C6   O6    SING  N  N  20  
TH1  C6   H61   SING  N  N  21  
TH1  C6   H62   SING  N  N  22  
TH1  O6   HO6   SING  N  N  23  
TH1  C7   N1    DOUB  Y  N  24  
TH1  C7   S1    SING  Y  N  25  
TH1  N1   C8    SING  Y  N  26  
TH1  C8   C9    DOUB  Y  N  27  
TH1  C8   C13   SING  Y  N  28  
TH1  C9   C10   SING  Y  N  29  
TH1  C9   H9    SING  N  N  30  
TH1  C10  C11   DOUB  Y  N  31  
TH1  C10  C14   SING  N  N  32  
TH1  C11  C12   SING  Y  N  33  
TH1  C11  H11   SING  N  N  34  
TH1  C12  C13   DOUB  Y  N  35  
TH1  C12  H12   SING  N  N  36  
TH1  C13  S1    SING  Y  N  37  
TH1  C14  H141  SING  N  N  38  
TH1  C14  H142  SING  N  N  39  
TH1  C14  H143  SING  N  N  40  
#   #
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
TH1  SMILES            ACDLabs               12.01  "n1c3cc(ccc3sc1C2OC(CO)C(O)C(O)C2O)C"  
TH1  InChI             InChI                 1.03   "InChI=1S/C14H17NO5S/c1-6-2-3-9-7(4-6)15-14(21-9)13-12(19)11(18)10(17)8(5-16)20-13/h2-4,8,10-13,16-19H,5H2,1H3/t8-,10-,11+,12-,13-/m1/s1"  
TH1  InChIKey          InChI                 1.03   WGJFWQVWYRZPEP-KABOQKQYSA-N  
TH1  SMILES_CANONICAL  CACTVS                3.370  "Cc1ccc2sc(nc2c1)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O"  
TH1  SMILES            CACTVS                3.370  "Cc1ccc2sc(nc2c1)[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O"  
TH1  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "Cc1ccc2c(c1)nc(s2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O"  
TH1  SMILES            "OpenEye OEToolkits"  1.7.6  "Cc1ccc2c(c1)nc(s2)C3C(C(C(C(O3)CO)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
TH1  "SYSTEMATIC NAME"  ACDLabs               12.01  "(1R)-1,5-anhydro-1-(5-methyl-1,3-benzothiazol-2-yl)-D-glucitol"  
TH1  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(5-methyl-1,3-benzothiazol-2-yl)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
TH1  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
TH1  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
TH1  "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
TH1  "Create component"          2004-10-05  RCSB  
TH1  "Modify descriptor"         2011-06-04  RCSB  
TH1  "Modify linking type"       2012-12-21  RCSB  
TH1  "Other modification"        2020-07-03  RCSB  
TH1  "Modify name"               2020-07-17  RCSB  
TH1  "Modify synonyms"           2020-07-17  RCSB  
TH1  "Modify internal type"      2020-07-17  RCSB  
TH1  "Modify linking type"       2020-07-17  RCSB  
TH1  "Modify leaving atom flag"  2020-07-17  RCSB  
##
