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- ChemComp-QB0: phenylsulfonylcarbamodithioic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: QB0
NameName: phenylsulfonylcarbamodithioic acid

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Chemical information

Composition
Formula: C7H7NO2S3 / Number of atoms: 20 / Formula weight: 233.331 / Formal charge: 0
Others

8bcd

Type: non-polymer / PDB classification: HETAIN / Three letter code: QB0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BCD
History
Create componentOct 17, 2022
Initial releaseMar 8, 2023
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 3.385SC(=S)N[S](=O)(=O)c1ccccc1
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)S(=O)(=O)NC(=S)S

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SMILES CANONICAL

CACTVS 3.385SC(=S)N[S](=O)(=O)c1ccccc1
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)S(=O)(=O)NC(=S)S

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InChI

InChI 1.06InChI=1S/C7H7NO2S3/c9-13(10,8-7(11)12)6-4-2-1-3-5-6/h1-5H,(H2,8,11,12)

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InChIKey

InChI 1.06OBMLUXVYPZNXGO-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8bcd:
Human Brr2 Helicase Region in complex with C-tail deleted Jab1 and compound 50

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