ChemComp-RVW: (2~{S},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-sulfanyl-oxan...

Basic information

• Entry: Database: PDB chemical components / ID: RVW
• Name: Name: (2~{S},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-sulfanyl-oxane-3,4,5-triol; Synonyms: thioglucose

Chemical information

Composition

Formula: C₆H₁₂O₅S / Number of atoms: 24 / Formula weight: 196.221 / Formal charge: 0

Others

7arf

Type: non-polymer / PDB classification: HETAIN / Three letter code: RVW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ARF

History

Create component	Oct 25, 2020
Initial release	Dec 2, 2020

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

Details

SMILES

• CACTVS 3.385: OC[CH]1O[CH](S)[CH](O)[CH](O)[CH]1O
• OpenEye OEToolkits 2.0.7: C(C1C(C(C(C(O1)S)O)O)O)O

SMILES CANONICAL

• CACTVS 3.385: OC[C@@H]1O[C@@H](S)[C@@H](O)[C@H](O)[C@H]1O
• OpenEye OEToolkits 2.0.7: C([C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)S)O)O)O)O

InChI

• InChI 1.03: 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-/m0/s1

InChIKey

• InChI 1.03: JUSMHIGDXPKSID-QYESYBIKSA-N

PDB entries

Showing all 1 items

PDB-7arf:
Structure of SARS-CoV-2 Main Protease bound to thioglucose.