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- ChemComp-TH7: 2,4-dihydroxybenzenesulfenic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: TH7
NameName: 2,4-dihydroxybenzenesulfenic acid / Synonyms: 4-HYDROXYSULFANYLBENZENE-1,3-DIOL

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Chemical information

Composition
Formula: C6H6O3S / Number of atoms: 16 / Formula weight: 158.175 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: TH7 / Ideal coordinates details: Corina
History
Create componentDec 22, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
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Details

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SMILES

CACTVS 3.352OSc1ccc(O)cc1O
OpenEye OEToolkits 1.7.0c1cc(c(cc1O)O)SO

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SMILES CANONICAL

CACTVS 3.352OSc1ccc(O)cc1O
OpenEye OEToolkits 1.7.0c1cc(c(cc1O)O)SO

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InChI

InChI 1.03InChI=1S/C6H6O3S/c7-4-1-2-6(10-9)5(8)3-4/h1-3,7-9H

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InChIKey

InChI 1.03LJXFZIAMAZBGDO-UHFFFAOYSA-N

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PDB entries

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PDB-4fik:
Human carbonic anhydrase II H64A complexed with thioxolone hydrolysis products

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