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- ChemComp-4SX: 3,4-dihydroxybenzenesulfonic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 4SX
NameName: 3,4-dihydroxybenzenesulfonic acid

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Chemical information

Composition
Formula: C6H6O5S / Number of atoms: 18 / Formula weight: 190.174 / Formal charge: 0
Others

4z6r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4SX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Z6R
History
Create componentApr 7, 2015
Initial releaseAug 26, 2015
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 12.01O=S(c1cc(c(cc1)O)O)(O)=O
CACTVS 3.385Oc1ccc(cc1O)[S](O)(=O)=O
OpenEye OEToolkits 1.9.2c1cc(c(cc1S(=O)(=O)O)O)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(cc1O)[S](O)(=O)=O
OpenEye OEToolkits 1.9.2c1cc(c(cc1S(=O)(=O)O)O)O

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InChI

InChI 1.03InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)

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InChIKey

InChI 1.03LTPDITOEDOAWRU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013,4-dihydroxybenzenesulfonic acid
OpenEye OEToolkits 1.9.23,4-bis(oxidanyl)benzenesulfonic acid

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PDB entries

Showing all 4 items

PDB-4z6r:
Structure of H200E variant of Homoprotocatechuate 2,3-Dioxygenase from B.fuscum in complex with 4-sulfonyl catechol at 1.70 Ang resolution

PDB-4z6s:
Structure of H200Q variant of Homoprotocatechuate 2,3-Dioxygenase from B.fuscum in complex with 4-sulfonyl catechol at 1.42 Ang resolution

PDB-4z6t:
Structure of H200N variant of Homoprotocatechuate 2,3-Dioxygenase from B.fuscum in complex with 4-sulfonyl catechol at 1.50 Ang resolution

PDB-4z6z:
Structure of Homoprotocatechuate 2,3-Dioxygenase from B.fuscum in complex with 4-sulfonyl catechol at 1.52 Ang resolution

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