PDB Chemical Component TCB

Ideal Model

Chemical Description

Name THIOCELLOBIOSE
Formula C12 H22 O10 S
Formal charge 0
Molecular weight 358.362 g/mol
Component type SACCHARIDE

Chemical features

Atom count 45
Chiral atom count 10
Chiral atoms C1 C2 C3 C4 C5 C1' C2' C3' C4' C5'
Observed leaving atoms O1'
Bond count 46
Aromatic bond count 0

Chemical Identifiers

Systematic name (ACDLabs) 4-S-beta-D-glucopyranosyl-4-thio-beta-D-glucopyranose
Systematic name (OpenEye OEToolkits) (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl-oxane-3,4,5-triol

Chemical Descriptors

Stereo SMILES (CACTVS) OC[C@H]1O[C@@H](S[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SMILES (CACTVS) OC[CH]1O[CH](S[CH]2[CH](CO)O[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
Stereo SMILES (OpenEye) C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)S[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O
InChI descriptor InChI=1/C12H22O10S/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1
InChIKey descriptor VDQIIPZYLPYPNM-QRZGKKJRBE

Status Information

Last modified 2008-10-14
Created 2001-04-16
Release status REL
Model PDB code 1IEX
Processing site RCSB