ChemComp-BGS: (1S)-1,5-anhydro-1-(ethylsulfonyl)-D-glucitol

Basic information

• Entry: Database: PDB chemical components / ID: BGS
• Name: Name: (1S)-1,5-anhydro-1-(ethylsulfonyl)-D-glucitol / Synonyms: BETA-D-GLUCOPYRANOSYLSULFONYLETHANE

Chemical information

Composition

Formula: C₈H₁₆O₇S / Number of atoms: 32 / Formula weight: 256.273 / Formal charge: 0

Others

2b5z

Type: D-saccharide / PDB classification: ATOMS / Three letter code: BGS / Model coordinates PDB-ID: 2B5Z

History

Create component	Oct 26, 2005
Modify descriptor	Jun 4, 2011
Other modification	Jul 3, 2020
Modify name	Jul 17, 2020
Modify synonyms	Jul 17, 2020
Modify linking type	Jul 17, 2020
Modify leaving atom flag	Jul 17, 2020

• External links: UniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

Details

SMILES

• ACDLabs 10.04: O=S(=O)(C1OC(C(O)C(O)C1O)CO)CC
• CACTVS 3.341: CC[S](=O)(=O)[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
• OpenEye OEToolkits 1.5.0: CCS(=O)(=O)C1C(C(C(C(O1)CO)O)O)O

SMILES CANONICAL

• CACTVS 3.341: CC[S](=O)(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• OpenEye OEToolkits 1.5.0: CCS(=O)(=O)[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

InChI

• InChI 1.03: InChI=1S/C8H16O7S/c1-2-16(13,14)8-7(12)6(11)5(10)4(3-9)15-8/h4-12H,2-3H2,1H3/t4-,5-,6+,7-,8+/m1/s1

InChIKey

• InChI 1.03: OFMOVPVQFRZDRQ-CBQIKETKSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: (1S)-1,5-anhydro-1-(ethylsulfonyl)-D-glucitol
• OpenEye OEToolkits 1.5.0: (2S,3R,4S,5S,6R)-2-ethylsulfonyl-6-(hydroxymethyl)oxane-3,4,5-triol

PDB entries

Showing all 1 items

PDB-2b5z:
Hen lysozyme chemically glycosylated