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- ChemComp-QXE: 3-hydroxythietane-1,1-dioxide -

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Basic information

EntryDatabase: PDB chemical components / ID: QXE
NameName: 3-hydroxythietane-1,1-dioxide / Synonyms: (3~{R})-1,1-bis(oxidanylidene)thiolan-3-ol

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Chemical information

Composition
Formula: C4H8O3S / Number of atoms: 16 / Formula weight: 136.17 / Formal charge: 0
Others

7a3v

Type: non-polymer / PDB classification: HETAIN / Three letter code: QXE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7A3V
History
Create componentAug 19, 2020
Modify synonymsMar 13, 2021
Initial releaseJun 16, 2021
External linksUniChem / ChemSpider / Nikkaji / PubChem / SureChEMBL / ZINC / 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 3.385O[CH]1CC[S](=O)(=O)C1
OpenEye OEToolkits 2.0.7C1CS(=O)(=O)CC1O

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SMILES CANONICAL

CACTVS 3.385O[C@@H]1CC[S](=O)(=O)C1
OpenEye OEToolkits 2.0.7C1CS(=O)(=O)C[C@@H]1O

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InChI

InChI 1.03InChI=1S/C4H8O3S/c5-4-1-2-8(6,7)3-4/h4-5H,1-3H2/t4-/m1/s1

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InChIKey

InChI 1.03AMXKVIWWXBYXRS-SCSAIBSYSA-N

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PDB entries

Showing all 1 items

PDB-7a3v:
tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with 3-hydroxysulfolane

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