data_TWY
#

_chem_comp.id                                   TWY
_chem_comp.name                                 4-thio-beta-D-xylopyranose
_chem_comp.type                                 "D-saccharide, beta linking"
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C5 H10 O4 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-04-02
_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                       166.195
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    TWY
_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       3CUJ
_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
TWY  S4   S4   S  0  1  N  N  N  17.958  62.869  25.991  -2.837  -0.263   0.171  S4   TWY   1  
TWY  C4   C4   C  0  1  N  N  R  19.712  62.899  25.471  -1.110  -0.348  -0.376  C4   TWY   2  
TWY  C5   C5   C  0  1  N  N  N  19.754  63.103  23.943  -0.472  -1.639   0.142  C5   TWY   3  
TWY  O5   O5   O  0  1  N  N  N  20.964  62.678  23.259   0.904  -1.676  -0.241  O5   TWY   4  
TWY  C1   C1   C  0  1  N  N  R  21.426  61.353  23.681   1.687  -0.604   0.288  C1   TWY   5  
TWY  O1   O1   O  0  1  N  Y  N  22.504  60.850  22.865   3.044  -0.752  -0.133  O1   TWY   6  
TWY  C2   C2   C  0  1  N  N  R  21.802  61.509  25.162   1.135   0.729  -0.225  C2   TWY   7  
TWY  O2   O2   O  0  1  N  N  N  22.567  60.395  25.637   1.880   1.806   0.348  O2   TWY   8  
TWY  C3   C3   C  0  1  N  N  R  20.493  61.637  25.941  -0.337   0.853   0.179  C3   TWY   9  
TWY  O3   O3   O  0  1  N  N  N  20.769  61.635  27.352  -0.880   2.060  -0.359  O3   TWY  10  
TWY  H4   H4   H  0  1  N  N  N  20.151  63.783  25.957  -1.072  -0.333  -1.466  H4   TWY  11  
TWY  H51  H51  H  0  1  N  N  N  19.620  64.177  23.747  -0.547  -1.671   1.229  H51  TWY  12  
TWY  H52  H52  H  0  1  N  N  N  18.912  62.543  23.509  -0.991  -2.498  -0.284  H52  TWY  13  
TWY  H1   H1   H  0  1  N  N  N  20.580  60.653  23.623   1.640  -0.622   1.376  H1   TWY  14  
TWY  HO1  HO1  H  0  1  N  Y  N  22.766  59.992  23.179   3.458  -1.577   0.156  HO1  TWY  15  
TWY  H2   H2   H  0  1  N  N  N  22.377  62.439  25.282   1.221   0.765  -1.311  H2   TWY  16  
TWY  HO2  HO2  H  0  1  N  Y  N  22.781  60.525  26.553   2.823   1.788   0.138  HO2  TWY  17  
TWY  H3   H3   H  0  1  N  N  N  19.874  60.760  25.700  -0.417   0.867   1.266  H3   TWY  18  
TWY  HO3  HO3  H  0  1  N  Y  N  19.955  61.715  27.835  -1.813   2.200  -0.147  HO3  TWY  19  
TWY  HS4  HS4  H  0  1  N  Y  N  18.060  62.694  27.275  -3.384  -1.360  -0.381  HS4  TWY  20  
#   #
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
TWY  O1  C1   SING  N  N   1  
TWY  O5  C1   SING  N  N   2  
TWY  O5  C5   SING  N  N   3  
TWY  C1  C2   SING  N  N   4  
TWY  C5  C4   SING  N  N   5  
TWY  C2  O2   SING  N  N   6  
TWY  C2  C3   SING  N  N   7  
TWY  C4  C3   SING  N  N   8  
TWY  C4  S4   SING  N  N   9  
TWY  C3  O3   SING  N  N  10  
TWY  C4  H4   SING  N  N  11  
TWY  C5  H51  SING  N  N  12  
TWY  C5  H52  SING  N  N  13  
TWY  C1  H1   SING  N  N  14  
TWY  O1  HO1  SING  N  N  15  
TWY  C2  H2   SING  N  N  16  
TWY  O2  HO2  SING  N  N  17  
TWY  C3  H3   SING  N  N  18  
TWY  O3  HO3  SING  N  N  19  
TWY  S4  HS4  SING  N  N  20  
#   #
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
TWY  SMILES            ACDLabs               12.01  "SC1C(C(C(OC1)O)O)O"  
TWY  InChI             InChI                 1.03   "InChI=1S/C5H10O4S/c6-3-2(10)1-9-5(8)4(3)7/h2-8,10H,1H2/t2-,3+,4-,5-/m1/s1"  
TWY  InChIKey          InChI                 1.03   MFDZOCXKSSGEBR-KKQCNMDGSA-N  
TWY  SMILES_CANONICAL  CACTVS                3.385  "O[C@@H]1OC[C@@H](S)[C@H](O)[C@H]1O"  
TWY  SMILES            CACTVS                3.385  "O[CH]1OC[CH](S)[CH](O)[CH]1O"  
TWY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)S"  
TWY  SMILES            "OpenEye OEToolkits"  2.0.7  "C1C(C(C(C(O1)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
TWY  "SYSTEMATIC NAME"  ACDLabs               12.01  4-thio-beta-D-xylopyranose  
TWY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(2~{R},3~{R},4~{R},5~{R})-5-sulfanyloxane-2,3,4-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
TWY  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
TWY  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
TWY  "CARBOHYDRATE ANOMER"                  beta      PDB  ?  
TWY  "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
TWY  "Create component"          2020-04-02  RCSB  
TWY  "Modify atom id"            2020-05-09  RCSB  
TWY  "Modify component atom id"  2020-07-17  RCSB  
TWY  "Initial release"           2020-07-29  RCSB  
##
