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- ChemComp-VCW: [(2S,3S,4S,5R,6S)-6-[(2R)-2,3-bis(oxidanyl)propoxy]-3,4,5-tris(ox... -

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Basic information

EntryDatabase: PDB chemical components / ID: VCW
NameName: [(2S,3S,4S,5R,6S)-6-[(2R)-2,3-bis(oxidanyl)propoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid
Synonyms: sulfoquinovosyl glycerol; SQGro

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Chemical information

Composition
Formula: C9H18O10S / Number of atoms: 38 / Formula weight: 318.298 / Formal charge: 0
Others

7ofx

Type: non-polymer / PDB classification: HETAIN / Three letter code: VCW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OFX
History
Create componentMay 5, 2021
Initial releaseJan 19, 2022
External linksUniChem / ChemSpider / 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 3.385OC[CH](O)CO[CH]1O[CH](C[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7C(C1C(C(C(C(O1)OCC(CO)O)O)O)O)S(=O)(=O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C9H18O10S/c10-1-4(11)2-18-9-8(14)7(13)6(12)5(19-9)3-20(15,16)17/h4-14H,1-3H2,(H,15,16,17)/t4-,5-,6-,7+,8-,9+/m1/s1

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InChIKey

InChI 1.03JTXHNMDHGMNPEG-NZJLWHDDSA-N

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PDB entries

Showing all 2 items

PDB-7ofx:
Crystal structure of a GH31 family sulfoquinovosidase mutant D455N from Agrobacterium tumefaciens in complex with sulfoquinovosyl glycerol (SQGro)

PDB-7ofy:
Crystal structure of SQ binding protein from Agrobacterium tumefaciens in complex with sulfoquinovosyl glycerol (SQGro)

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