ChemComp-R7R: sulfoquinovose

Basic information

• Entry: Database: PDB chemical components / ID: R7R
• Name: Name: sulfoquinovose; Synonyms: [(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methanesulfonic acid

Chemical information

Composition

Formula: C₆H₁₂O₈S / Number of atoms: 27 / Formula weight: 244.22 / Formal charge: 0

Others

8qc6

Type: non-polymer / PDB classification: HETAIN / Three letter code: R7R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8QC6

History

Create component	Aug 30, 2023
Initial release	Dec 27, 2023

• External links: UniChem / ChemSpider / Brenda / ChEBI / Metabolights / Nikkaji / PubChem / Wikipedia search / Google search

Details

SMILES

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

SMILES CANONICAL

• CACTVS 3.385: O[C@H]1O[C@H](C[S](O)(=O)=O)[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)O)O)O)O)S(=O)(=O)O

InChI

• InChI 1.06: InChI=1S/C6H12O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/t2-,3-,4+,5-,6+/m1/s1

InChIKey

• InChI 1.06: QFBWOLBPVQLZEH-DVKNGEFBSA-N

PDB entries

Showing all 2 items

PDB-8qc2:
Crystal structure of NAD-dependent glycoside hydrolase from Flavobacterium sp. (strain K172) in complex with co-factor NAD+ and sulfoquinovose (SQ)

PDB-8qc6:
Crystal Structure of NAD-dependent glycoside hydrolase from Arthrobacter sp. U41 in complex with NAD+ and sulfoquinovose (SQ)