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- ChemComp-3N8: 4-fluorobenzene-1,2-diol -

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Basic information

EntryDatabase: PDB chemical components / ID: 3N8
NameName: 4-fluorobenzene-1,2-diol

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Chemical information

Composition
Formula: C6H5FO2 / Number of atoms: 14 / Formula weight: 128.101 / Formal charge: 0
Others

4whq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3N8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WHQ
History
Create componentSep 25, 2014
Initial releaseDec 31, 2014
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 12.01Fc1cc(O)c(O)cc1
CACTVS 3.385Oc1ccc(F)cc1O
OpenEye OEToolkits 1.9.2c1cc(c(cc1F)O)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(F)cc1O
OpenEye OEToolkits 1.9.2c1cc(c(cc1F)O)O

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InChI

InChI 1.03InChI=1S/C6H5FO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H

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InChIKey

InChI 1.03NFWGQJUHSAGJBE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-fluorobenzene-1,2-diol
OpenEye OEToolkits 1.9.24-fluoranylbenzene-1,2-diol

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PDB entries

Showing all 3 items

PDB-4whq:
Alkylperoxo reaction intermediate trapped in Protocatechuate 3,4-dioxygenase (pseudomonas putida) at pH 6.5

PDB-4whr:
Anhydride reaction intermediate trapped in Protocatechuate 3,4-dioxygenase (pseudomonas putida) at pH 8.5

PDB-4whs:
4-fluorocatechol bound to Protocatechuate 3,4-dioxygenase (pseudomonas putida) at pH 8.5

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