Chemical Components in the PDB

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TWJ : Summary

Code

TWJ

One-letter code

X

Molecule name

1-thio-beta-D-talopyranose

Systematic names

ProgramVersionName
ACDLabs 12.01 1-thio-beta-D-talopyranose
OpenEye OEToolkits 2.0.7 (2~{R},3~{R},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-6-sulfanyl-oxane-3,4,5-triol

Formula

C6 H12 O5 S

Formal charge

0

Molecular weight

196.221 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 SC1OC(CO)C(C(O)C1O)O
SMILES CACTVS 3.385 OC[CH]1O[CH](S)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 2.0.7 C(C1C(C(C(C(O1)S)O)O)O)O
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@@H](S)[C@@H](O)[C@@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.7 C([C@@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)S)O)O)O)O

IUPAC InChI

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

IUPAC InChI key

JUSMHIGDXPKSID-URLGYRAOSA-N
TWJ

wwPDB Information

Atom count

24 (12 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide, beta linking

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-01

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned