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- ChemComp-DO7: [(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(oxidanyl)oxan-2-yl]methane... -

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Basic information

EntryDatabase: PDB chemical components / ID: DO7
NameName: [(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid
Synonyms: Methylsulfoquinovoside

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Chemical information

Composition
Formula: C7H14O8S / Number of atoms: 30 / Formula weight: 258.246 / Formal charge: 0
Others

7qhu
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: DO7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QHU
History
Create componentDec 15, 2021
Initial releaseApr 13, 2022
Modify descriptorAug 22, 2022
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CO[CH]1O[CH](C[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7COC1C(C(C(C(O1)CS(=O)(=O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385CO[C@H]1O[C@H](C[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 2.0.7CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O

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InChI

InChI 1.06InChI=1S/C7H14O8S/c1-14-7-6(10)5(9)4(8)3(15-7)2-16(11,12)13/h3-10H,2H2,1H3,(H,11,12,13)/t3-,4-,5+,6-,7+/m1/s1

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InChIKey

InChI 1.06UZKGZRGNYURGOF-ZFYZTMLRSA-N

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PDB entries

Showing all 1 items

PDB-7yzu:
Crystal structure of the sulfoquinovosyl binding protein SmoF complexed with SQMe

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