Chemical Components in the PDB

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TDG : Summary

Code

TDG

One-letter code

X

Molecule name

THIODIGALACTOSIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 beta-D-galactopyranosyl 1-thio-beta-D-galactopyranoside
OpenEye OEToolkits 1.5.0 (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-oxane-3,4,5-triol

Formula

C12 H22 O10 S

Formal charge

0

Molecular weight

358.362 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O2C(SC1OC(C(O)C(O)C1O)CO)C(O)C(O)C(O)C2CO
SMILES CACTVS 3.341 OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 C(C1C(C(C(C(O1)SC2C(C(C(C(O2)CO)O)O)O)O)O)O)O
Canonical SMILES CACTVS 3.341 OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)O

IUPAC InChI

InChI=1S/C12H22O10S/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11+,12+/m1/s1

IUPAC InChI key

SYKYBMOFPMXDRQ-ZFDCCPEWSA-N
TDG

wwPDB Information

Atom count

45 (23 without Hydrogen)

Polymer type

Saccharide

Type description

SACCHARIDE

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned