PDB Chemical Component SOG

Ideal Model

Chemical Description

Name 2-HYDROXYMETHYL-6-OCTYLSULFANYL-TETRAHYDRO-PYRAN-3,4,5-TRIOL
Synonyms 1-S-OCTYL-BETA-D-THIOGLUCOSIDE
Formula C14 H28 O5 S
Formal charge 0
Molecular weight 308.434 g/mol
Component type NON-POLYMER

Chemical features

Atom count 48
Chiral atom count 5
Chiral atoms C1 C2 C3 C4 C5
Bond count 48
Aromatic bond count 0

Chemical Identifiers

Systematic name (ACDLabs) octyl 1-thio-beta-D-glucopyranoside
Systematic name (OpenEye OEToolkits) (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octylsulfanyl-oxane-3,4,5-triol

Chemical Descriptors

Stereo SMILES (CACTVS) CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SMILES (CACTVS) CCCCCCCCS[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
Stereo SMILES (OpenEye) CCCCCCCCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI descriptor InChI=1/C14H28O5S/c1-2-3-4-5-6-7-8-20-14-13(18)12(17)11(16)10(9-15)19-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14+/m1/s1
InChIKey descriptor CGVLVOOFCGWBCS-RGDJUOJXBE

Status Information

Last modified 2008-10-14
Created 2003-01-21
Release status REL
Model PDB code 1J2Z
Processing site RCSB