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- ChemComp-D2S: 4,4'-disulfanediyldibenzene-1,3-diol -

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Basic information

EntryDatabase: PDB chemical components / ID: D2S
NameName: 4,4'-disulfanediyldibenzene-1,3-diol / Synonyms: 4-(2,4-dihydroxyphenyl)disulfanylbenzene-1,3-diol

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Chemical information

Composition
Formula: C12H10O4S2 / Number of atoms: 28 / Formula weight: 282.335 / Formal charge: 0
Others

3iqk
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D2S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IQK
History
Create componentAug 24, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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

ACDLabs 11.02S(Sc1ccc(O)cc1O)c2ccc(O)cc2O
CACTVS 3.352Oc1ccc(SSc2ccc(O)cc2O)c(O)c1
OpenEye OEToolkits 1.7.0c1cc(c(cc1O)O)SSc2ccc(cc2O)O

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SMILES CANONICAL

CACTVS 3.352Oc1ccc(SSc2ccc(O)cc2O)c(O)c1
OpenEye OEToolkits 1.7.0c1cc(c(cc1O)O)SSc2ccc(cc2O)O

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InChI

InChI 1.03InChI=1S/C12H10O4S2/c13-7-1-3-11(9(15)5-7)17-18-12-4-2-8(14)6-10(12)16/h1-6,13-16H

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InChIKey

InChI 1.03DCHQLQXIXWXHFP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.024,4'-disulfanediyldibenzene-1,3-diol
OpenEye OEToolkits 1.6.14-(2,4-dihydroxyphenyl)disulfanylbenzene-1,3-diol

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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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