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- ChemComp-LJ4: 2,6-dibromo-4-phenoxyphenol -

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Basic information

EntryDatabase: PDB chemical components / ID: LJ4
NameName: 2,6-dibromo-4-phenoxyphenol / Synonyms: 1,3-Dibromo-2-hydroxy-5-phenoxybenzene

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Chemical information

Composition
Formula: C12H8Br2O2 / Number of atoms: 24 / Formula weight: 343.999 / Formal charge: 0
Others

3cn3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LJ4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3CN3
History
Create componentMar 25, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEMBL / DrugBank / PubChem / PubChem_TPharma / ZINC / 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 10.04Brc2cc(Oc1ccccc1)cc(Br)c2O
CACTVS 3.341Oc1c(Br)cc(Oc2ccccc2)cc1Br
OpenEye OEToolkits 1.5.0c1ccc(cc1)Oc2cc(c(c(c2)Br)O)Br

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SMILES CANONICAL

CACTVS 3.341Oc1c(Br)cc(Oc2ccccc2)cc1Br
OpenEye OEToolkits 1.5.0c1ccc(cc1)Oc2cc(c(c(c2)Br)O)Br

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InChI

InChI 1.03InChI=1S/C12H8Br2O2/c13-10-6-9(7-11(14)12(10)15)16-8-4-2-1-3-5-8/h1-7,15H

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InChIKey

InChI 1.03CRSZEDOZGJPOHP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042,6-dibromo-4-phenoxyphenol
OpenEye OEToolkits 1.5.02,6-dibromo-4-phenoxy-phenol

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PDB entries

Showing all 1 items

PDB-3cn3:
Human transthyretin (TTR) in complex with 1,3-Dibromo-2-hydroxy-5-phenoxybenzene

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