Chemical Components in the PDB

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T6S : Summary

Code

T6S

One-letter code

X

Molecule name

alpha-D-glucopyranosyl 6-O-sulfo-alpha-D-glucopyranoside

Systematic names

ProgramVersionName
ACDLabs 12.01 alpha-D-glucopyranosyl 6-O-sulfo-alpha-D-glucopyranoside
OpenEye OEToolkits 2.0.6 [(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl hydrogen sulfate

Formula

C12 H22 O14 S

Formal charge

0

Molecular weight

422.36 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(C(O)C(O)C(C(O1)OC2C(O)C(O)C(C(O2)CO)O)O)COS(O)(=O)=O
SMILES CACTVS 3.385 OC[CH]1O[CH](O[CH]2O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 2.0.6 C(C1C(C(C(C(O1)OC2C(C(C(C(O2)COS(=O)(=O)O)O)O)O)O)O)O)O
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@H](O[C@H]2O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.6 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O)O)O)O)O)O)O)O)O

IUPAC InChI

InChI=1S/C12H22O14S/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1

IUPAC InChI key

AJWOGPXMZBTABG-LIZSDCNHSA-N
T6S

wwPDB Information

Atom count

49 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-07

Last modified at

2020-08-21

Status

Released

Obsoleted

Not Assigned