data_5TJ
#

_chem_comp.id                                   5TJ
_chem_comp.name                                 "[(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-5,6-bis(oxidanyl)-3-oxidanylsulfanyloxy-oxan-4-yl] hydrogen sulfate"
_chem_comp.type                                 "D-saccharide, alpha linking"
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C6 H12 O10 S2"
_chem_comp.mon_nstd_parent_comp_id              GLC
_chem_comp.pdbx_synonyms                        "[(2~{R},3~{R},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-5,6-bis(oxidanyl)-3-oxidanylsulfanyloxy-oxan-4-yl] hydrogen sulfate"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2015-11-28
_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                       308.283
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    5TJ
_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       5EBZ
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     5TJ
_pdbx_chem_comp_synonyms.name        "[(2~{R},3~{R},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-5,6-bis(oxidanyl)-3-oxidanylsulfanyloxy-oxan-4-yl] hydrogen sulfate"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
#   #
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
5TJ  C1   C1   C  0  1  N  N  S  101.131   98.419  -37.558   0.300   2.692  -0.240  C1   5TJ   1  
5TJ  C2   C2   C  0  1  N  N  R  101.666   99.688  -36.859  -0.731   1.695  -0.775  C2   5TJ   2  
5TJ  O2   O2   O  0  1  N  N  N  102.851   99.380  -36.144  -2.048   2.163  -0.476  O2   5TJ   3  
5TJ  C3   C3   C  0  1  N  N  R  100.591  100.184  -35.913  -0.508   0.334  -0.107  C3   5TJ   4  
5TJ  O3   O3   O  0  1  N  N  N   99.416  100.504  -36.656  -1.419  -0.622  -0.654  O3   5TJ   5  
5TJ  C4   C4   C  0  1  N  N  R  100.271   99.094  -34.888   0.931  -0.121  -0.370  C4   5TJ   6  
5TJ  O4   O4   O  0  1  N  N  N  101.408   98.860  -34.064   1.172  -1.355   0.309  O4   5TJ   7  
5TJ  C5   C5   C  0  1  N  N  R   99.876   97.782  -35.595   1.898   0.946   0.149  C5   5TJ   8  
5TJ  O5   O6   O  0  1  N  N  N  100.879   97.400  -36.574   1.616   2.193  -0.489  O5   5TJ   9  
5TJ  C6   C51  C  0  1  N  N  N   98.521   97.805  -36.302   3.336   0.526  -0.163  C6   5TJ  10  
5TJ  O6   O52  O  0  1  N  N  N   98.376   96.732  -37.224   4.243   1.462   0.423  O6   5TJ  11  
5TJ  S3   S3   S  0  1  N  N  N   99.256  101.984  -36.909  -2.695  -0.795   0.157  S3   5TJ  12  
5TJ  S4   S4   S  0  1  N  N  N  101.038   98.716  -32.610   2.099  -2.303  -0.440  S4   5TJ  13  
5TJ  O33  O33  O  0  1  N  N  N   98.040  102.209  -37.772  -2.314  -0.728   1.524  O33  5TJ  14  
5TJ  O32  O32  O  0  1  N  N  N   99.079  102.704  -35.599  -3.566   0.426  -0.106  O32  5TJ  15  
5TJ  O31  O31  O  0  1  N  N  N  100.475  102.513  -37.618  -3.381  -1.905  -0.405  O31  5TJ  16  
5TJ  O41  O41  O  0  1  N  N  N  102.164   98.042  -31.871   2.180  -3.507   0.488  O41  5TJ  17  
5TJ  O1   O1   O  0  1  N  Y  N  102.059   97.916  -38.453   0.114   2.863   1.166  O1   5TJ  18  
5TJ  H1   H1   H  0  1  N  N  N  100.195   98.677  -38.075   0.174   3.650  -0.743  H1   5TJ  19  
5TJ  H2   H2   H  0  1  N  N  N  101.862  100.457  -37.620  -0.616   1.595  -1.854  H2   5TJ  20  
5TJ  HO2  H3   H  0  1  N  Y  N  103.176  100.163  -35.716  -2.256   3.024  -0.863  HO2  5TJ  21  
5TJ  H3   H4   H  0  1  N  N  N  100.961  101.074  -35.383  -0.672   0.423   0.967  H3   5TJ  22  
5TJ  H4   H5   H  0  1  N  N  N   99.422   99.428  -34.274   1.079  -0.259  -1.441  H4   5TJ  23  
5TJ  H5   H6   H  0  1  N  N  N   99.830   96.999  -34.824   1.776   1.053   1.227  H5   5TJ  24  
5TJ  H61  H7   H  0  1  N  N  N   98.422   98.756  -36.847   3.522  -0.466   0.249  H61  5TJ  25  
5TJ  H62  H8   H  0  1  N  N  N   97.726   97.731  -35.546   3.482   0.505  -1.243  H62  5TJ  26  
5TJ  HO6  H9   H  0  1  N  Y  N   97.523   96.784  -37.639   5.175   1.258   0.265  HO6  5TJ  27  
5TJ  H10  H10  H  0  1  N  N  N  101.932   97.951  -30.954   2.742  -4.221   0.157  H10  5TJ  28  
5TJ  HO1  H11  H  0  1  N  Y  N  101.708   97.138  -38.870   0.734   3.483   1.573  HO1  5TJ  29  
5TJ  H12  H12  H  0  1  N  N  N   98.239  103.148  -35.592  -4.410   0.417   0.366  H12  5TJ  30  
#   #
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
5TJ  O33  S3   DOUB  N  N   1  
5TJ  O31  S3   DOUB  N  N   2  
5TJ  C1   C2   SING  N  N   3  
5TJ  C1   O5   SING  N  N   4  
5TJ  O6   C6   SING  N  N   5  
5TJ  S3   O3   SING  N  N   6  
5TJ  S3   O32  SING  N  N   7  
5TJ  C2   O2   SING  N  N   8  
5TJ  C2   C3   SING  N  N   9  
5TJ  O3   C3   SING  N  N  10  
5TJ  O5   C5   SING  N  N  11  
5TJ  C6   C5   SING  N  N  12  
5TJ  C3   C4   SING  N  N  13  
5TJ  C5   C4   SING  N  N  14  
5TJ  C4   O4   SING  N  N  15  
5TJ  O4   S4   SING  N  N  16  
5TJ  S4   O41  SING  N  N  17  
5TJ  C1   O1   SING  N  N  18  
5TJ  C1   H1   SING  N  N  19  
5TJ  C2   H2   SING  N  N  20  
5TJ  O2   HO2  SING  N  N  21  
5TJ  C3   H3   SING  N  N  22  
5TJ  C4   H4   SING  N  N  23  
5TJ  C5   H5   SING  N  N  24  
5TJ  C6   H61  SING  N  N  25  
5TJ  C6   H62  SING  N  N  26  
5TJ  O6   HO6  SING  N  N  27  
5TJ  O41  H10  SING  N  N  28  
5TJ  O1   HO1  SING  N  N  29  
5TJ  O32  H12  SING  N  N  30  
#   #
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
5TJ  InChI             InChI                 1.03   "InChI=1S/C6H12O10S2/c7-1-2-4(15-17-10)5(16-18(11,12)13)3(8)6(9)14-2/h2-10H,1H2,(H,11,12,13)/t2-,3-,4-,5-,6+/m1/s1"  
5TJ  InChIKey          InChI                 1.03   MQAJXHKPMARBQJ-UKFBFLRUSA-N  
5TJ  SMILES_CANONICAL  CACTVS                3.385  "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O[S](O)(=O)=O)[C@@H]1OSO"  
5TJ  SMILES            CACTVS                3.385  "OC[CH]1O[CH](O)[CH](O)[CH](O[S](O)(=O)=O)[CH]1OSO"  
5TJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.4  "C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)OS(=O)(=O)O)OSO)O"  
5TJ  SMILES            "OpenEye OEToolkits"  2.0.4  "C(C1C(C(C(C(O1)O)O)OS(=O)(=O)O)OSO)O"  
#
_pdbx_chem_comp_identifier.comp_id          5TJ
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.4
_pdbx_chem_comp_identifier.identifier       "[(2~{R},3~{R},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-5,6-bis(oxidanyl)-3-oxidanylsulfanyloxy-oxan-4-yl] hydrogen sulfate"
#
_pdbx_chem_comp_related.comp_id            5TJ
_pdbx_chem_comp_related.related_comp_id    GLC
_pdbx_chem_comp_related.relationship_type  "Carbohydrate core"
_pdbx_chem_comp_related.details            ?
#   #
loop_
_pdbx_chem_comp_atom_related.ordinal
_pdbx_chem_comp_atom_related.comp_id
_pdbx_chem_comp_atom_related.atom_id
_pdbx_chem_comp_atom_related.related_comp_id
_pdbx_chem_comp_atom_related.related_atom_id
_pdbx_chem_comp_atom_related.related_type
 1  5TJ  C1   GLC  C1   "Carbohydrate core"  
 2  5TJ  C2   GLC  C2   "Carbohydrate core"  
 3  5TJ  C3   GLC  C3   "Carbohydrate core"  
 4  5TJ  C4   GLC  C4   "Carbohydrate core"  
 5  5TJ  C5   GLC  C5   "Carbohydrate core"  
 6  5TJ  C6   GLC  C6   "Carbohydrate core"  
 7  5TJ  O1   GLC  O1   "Carbohydrate core"  
 8  5TJ  O2   GLC  O2   "Carbohydrate core"  
 9  5TJ  O3   GLC  O3   "Carbohydrate core"  
10  5TJ  O4   GLC  O4   "Carbohydrate core"  
11  5TJ  O6   GLC  O6   "Carbohydrate core"  
12  5TJ  O5   GLC  O5   "Carbohydrate core"  
13  5TJ  H1   GLC  H1   "Carbohydrate core"  
14  5TJ  HO1  GLC  HO1  "Carbohydrate core"  
15  5TJ  H2   GLC  H2   "Carbohydrate core"  
16  5TJ  HO2  GLC  HO2  "Carbohydrate core"  
17  5TJ  H3   GLC  H3   "Carbohydrate core"  
18  5TJ  H4   GLC  H4   "Carbohydrate core"  
19  5TJ  H5   GLC  H5   "Carbohydrate core"  
20  5TJ  H61  GLC  H61  "Carbohydrate core"  
21  5TJ  H62  GLC  H62  "Carbohydrate core"  
22  5TJ  HO6  GLC  HO6  "Carbohydrate core"  
#   #
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
5TJ  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
5TJ  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
5TJ  "CARBOHYDRATE ANOMER"                  alpha     PDB  ?  
5TJ  "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
5TJ  "Create component"          2015-11-28  RCSB  
5TJ  "Initial release"           2016-11-02  RCSB  
5TJ  "Other modification"        2020-07-03  RCSB  
5TJ  "Modify parent residue"     2020-07-17  RCSB  
5TJ  "Modify name"               2020-07-17  RCSB  
5TJ  "Modify synonyms"           2020-07-17  RCSB  
5TJ  "Modify internal type"      2020-07-17  RCSB  
5TJ  "Modify linking type"       2020-07-17  RCSB  
5TJ  "Modify atom id"            2020-07-17  RCSB  
5TJ  "Modify component atom id"  2020-07-17  RCSB  
5TJ  "Modify leaving atom flag"  2020-07-17  RCSB  
##
