data_TWJ
#

_chem_comp.id                                   TWJ
_chem_comp.name                                 1-thio-beta-D-talopyranose
_chem_comp.type                                 "D-saccharide, beta 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                    2020-04-01
_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                    TWJ
_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       4JCK
_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
TWJ  S1   S1   S  0  1  N  Y  N  20.517  39.479  32.996  -1.875   2.233  -0.084  S1   TWJ   1  
TWJ  C1   C1   C  0  1  N  N  S  19.668  37.947  33.289  -0.821   0.924   0.598  C1   TWJ   2  
TWJ  O5   O5   O  0  1  N  N  N  20.154  36.940  32.381   0.472   0.988  -0.009  O5   TWJ   3  
TWJ  C5   C5   C  0  1  N  N  R  19.529  35.677  32.639   1.394   0.011   0.478  C5   TWJ   4  
TWJ  C6   C6   C  0  1  N  N  N  20.186  34.655  31.720   2.744   0.192  -0.219  C6   TWJ   5  
TWJ  O6   O6   O  0  1  N  N  N  21.560  34.502  32.084   3.303   1.456   0.146  O6   TWJ   6  
TWJ  C4   C4   C  0  1  N  N  R  18.029  35.784  32.372   0.853  -1.391   0.186  C4   TWJ   7  
TWJ  O4   O4   O  0  1  N  N  N  17.805  36.158  31.017   0.737  -1.573  -1.227  O4   TWJ   8  
TWJ  C3   C3   C  0  1  N  N  S  17.430  36.828  33.316  -0.525  -1.543   0.837  C3   TWJ   9  
TWJ  O3   O3   O  0  1  N  N  N  16.036  36.986  33.052  -1.070  -2.823   0.510  O3   TWJ  10  
TWJ  C2   C2   C  0  1  N  N  S  18.154  38.165  33.166  -1.451  -0.442   0.311  C2   TWJ  11  
TWJ  O2   O2   O  0  1  N  N  N  17.853  38.782  31.903  -1.628  -0.599  -1.098  O2   TWJ  12  
TWJ  H1   H1   H  0  1  N  N  N  19.901  37.663  34.326  -0.723   1.060   1.675  H1   TWJ  13  
TWJ  H5   H5   H  0  1  N  N  N  19.688  35.377  33.685   1.521   0.135   1.553  H5   TWJ  14  
TWJ  H61  H61  H  0  1  N  N  N  20.119  35.002  30.678   3.421  -0.606   0.086  H61  TWJ  15  
TWJ  H62  H62  H  0  1  N  N  N  19.671  33.688  31.819   2.603   0.156  -1.299  H62  TWJ  16  
TWJ  HO6  HO6  H  0  1  N  Y  N  21.971  33.865  31.511   4.161   1.638  -0.260  HO6  TWJ  17  
TWJ  H4   H4   H  0  1  N  N  N  17.562  34.810  32.580   1.534  -2.137   0.596  H4   TWJ  18  
TWJ  HO4  HO4  H  0  1  N  Y  N  16.871  36.223  30.856   0.399  -2.442  -1.485  HO4  TWJ  19  
TWJ  H3   H3   H  0  1  N  N  N  17.570  36.476  34.349  -0.430  -1.453   1.919  H3   TWJ  20  
TWJ  HO3  HO3  H  0  1  N  Y  N  15.673  37.636  33.643  -1.943  -2.988   0.890  HO3  TWJ  21  
TWJ  H2   H2   H  0  1  N  N  N  17.833  38.826  33.984  -2.418  -0.508   0.811  H2   TWJ  22  
TWJ  HO2  HO2  H  0  1  N  Y  N  16.915  38.915  31.831  -2.201   0.069  -1.500  HO2  TWJ  23  
TWJ  HS1  HS1  H  0  1  N  Y  N  19.972  40.263  33.878  -1.209   3.356   0.236  HS1  TWJ  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
TWJ  O4  C4   SING  N  N   1  
TWJ  C6  O6   SING  N  N   2  
TWJ  C6  C5   SING  N  N   3  
TWJ  O2  C2   SING  N  N   4  
TWJ  C4  C5   SING  N  N   5  
TWJ  C4  C3   SING  N  N   6  
TWJ  O5  C5   SING  N  N   7  
TWJ  O5  C1   SING  N  N   8  
TWJ  S1  C1   SING  N  N   9  
TWJ  O3  C3   SING  N  N  10  
TWJ  C2  C1   SING  N  N  11  
TWJ  C2  C3   SING  N  N  12  
TWJ  C1  H1   SING  N  N  13  
TWJ  C5  H5   SING  N  N  14  
TWJ  C6  H61  SING  N  N  15  
TWJ  C6  H62  SING  N  N  16  
TWJ  O6  HO6  SING  N  N  17  
TWJ  C4  H4   SING  N  N  18  
TWJ  O4  HO4  SING  N  N  19  
TWJ  C3  H3   SING  N  N  20  
TWJ  O3  HO3  SING  N  N  21  
TWJ  C2  H2   SING  N  N  22  
TWJ  O2  HO2  SING  N  N  23  
TWJ  S1  HS1  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
TWJ  SMILES            ACDLabs               12.01  "SC1OC(CO)C(C(O)C1O)O"  
TWJ  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"  
TWJ  InChIKey          InChI                 1.03   JUSMHIGDXPKSID-URLGYRAOSA-N  
TWJ  SMILES_CANONICAL  CACTVS                3.385  "OC[C@H]1O[C@@H](S)[C@@H](O)[C@@H](O)[C@H]1O"  
TWJ  SMILES            CACTVS                3.385  "OC[CH]1O[CH](S)[CH](O)[CH](O)[CH]1O"  
TWJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C([C@@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)S)O)O)O)O"  
TWJ  SMILES            "OpenEye OEToolkits"  2.0.7  "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
TWJ  "SYSTEMATIC NAME"  ACDLabs               12.01  1-thio-beta-D-talopyranose  
TWJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(2~{R},3~{R},4~{S},5~{S},6~{S})-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
TWJ  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
TWJ  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
TWJ  "CARBOHYDRATE ANOMER"                  beta      PDB  ?  
TWJ  "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
TWJ  "Create component"  2020-04-01  RCSB  
TWJ  "Initial release"   2020-07-29  RCSB  
##
