PDB Chemical Component SSG

Ideal Model

Chemical Description

Name 1,4-DEOXY-1,4-DITHIO-BETA-D-GLUCOPYRANOSE
Formula C6 H12 O4 S2
Formal charge 0
Molecular weight 212.287 g/mol
Component type D-SACCHARIDE

Chemical features

Atom count 24
Chiral atom count 5
Chiral atoms C1 C2 C3 C4 C5
Observed leaving atoms S1
Bond count 24
Aromatic bond count 0

Chemical Identifiers

Systematic name (ACDLabs) 1,4-dithio-beta-D-glucopyranose
Systematic name (OpenEye OEToolkits) (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2,5-bis-sulfanyl-oxane-3,4-diol

Chemical Descriptors

Stereo SMILES (CACTVS) OC[C@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@@H]1S
SMILES (CACTVS) OC[CH]1O[CH](S)[CH](O)[CH](O)[CH]1S
Stereo SMILES (OpenEye) C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)S)O)O)S)O
InChI descriptor InChI=1/C6H12O4S2/c7-1-2-5(11)3(8)4(9)6(12)10-2/h2-9,11-12H,1H2/t2-,3-,4-,5-,6+/m1/s1
InChIKey descriptor MUOMBPNNVXJUGT-UKFBFLRUBR

Status Information

Last modified 2008-10-14
Created 2000-07-13
Release status REL
Model PDB code 1F9O
Processing site RCSB