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- ChemComp-LJ3: 3,5-dibromobiphenyl-4-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: LJ3
NameName: 3,5-dibromobiphenyl-4-ol / Synonyms: 3,5-Dibromo-4-hydroxybiphenyl

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Chemical information

Composition
Formula: C12H8Br2O / Number of atoms: 23 / Formula weight: 327.999 / Formal charge: 0
Others

3cn2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LJ3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3CN2
History
Create componentMar 25, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / Nikkaji / PubChem / SureChEMBL / 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 10.04Brc1cc(cc(Br)c1O)c2ccccc2
CACTVS 3.341Oc1c(Br)cc(cc1Br)c2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cc(c(c(c2)Br)O)Br

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SMILES CANONICAL

CACTVS 3.341Oc1c(Br)cc(cc1Br)c2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cc(c(c(c2)Br)O)Br

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InChI

InChI 1.03InChI=1S/C12H8Br2O/c13-10-6-9(7-11(14)12(10)15)8-4-2-1-3-5-8/h1-7,15H

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InChIKey

InChI 1.03SKQRVOXIIAXXEM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043,5-dibromobiphenyl-4-ol
OpenEye OEToolkits 1.5.02,6-dibromo-4-phenyl-phenol

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PDB entries

Showing all 1 items

PDB-3cn2:
Human transthyretin (TTR) in complex with 3,5-Dibromo-4-hydroxybiphenyl

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