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- ChemComp-PYG: BENZENE-1,2,3-TRIOL -

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Basic information

EntryDatabase: PDB chemical components / ID: PYG
NameName: benzene-1,2,3-triol / Synonyms: PYROGALLOL

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Chemical information

Composition
Formula: C6H6O3 / Number of atoms: 15 / Formula weight: 126.11 / Formal charge: 0
Others

1ti4
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PYG / Model coordinates PDB-ID: 1TI4
History
Create componentJul 27, 2004
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04Oc1cccc(O)c1O
CACTVS 3.341Oc1cccc(O)c1O
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)O)O)O

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SMILES CANONICAL

CACTVS 3.341Oc1cccc(O)c1O
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)O)O)O

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InChI

InChI 1.03InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H

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InChIKey

InChI 1.03WQGWDDDVZFFDIG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04benzene-1,2,3-triol
OpenEye OEToolkits 1.5.0benzene-1,2,3-triol

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PDB entries

Showing all 4 items

PDB-3hhx:
Crystal structure determination of Catechol 1,2-Dioxygenase from Rhodococcus opacus 1CP in complex with pyrogallol

PDB-3o6r:
Crystal Structure of 4-Chlorocatechol Dioxygenase from Rhodococcus opacus 1CP in complex with pyrogallol

PDB-4qom:
Bacillus pumilus catalase with pyrogallol bound

PDB-4v4d:
Crystal Structure of Pyrogallol-Phloroglucinol Transhydroxylase from Pelobacter acidigallici complexed with pyrogallol

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