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- ChemComp-Y8I: 2,4-bis(bromanyl)phenol -

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Basic information

EntryDatabase: PDB chemical components / ID: Y8I
NameName: 2,4-bis(bromanyl)phenol

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Chemical information

Composition
Formula: C6H4Br2O / Number of atoms: 13 / Formula weight: 251.903 / Formal charge: 0
Others

5m92

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Y8I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5M92
History
Create componentOct 31, 2016
Initial releaseJul 12, 2017
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

CACTVS 3.385Oc1ccc(Br)cc1Br
OpenEye OEToolkits 2.0.6c1cc(c(cc1Br)Br)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(Br)cc1Br
OpenEye OEToolkits 2.0.6c1cc(c(cc1Br)Br)O

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InChI

InChI 1.03InChI=1S/C6H4Br2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H

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InChIKey

InChI 1.03FAXWFCTVSHEODL-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62,4-bis(bromanyl)phenol

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PDB entries

Showing all 5 items

PDB-5m92:
PCE reductive dehalogenase from S. multivorans in complex with 2,4-dibromophenol

PDB-7lzo:
DHP B in complex with 2,4-Dibromophenol substrate

PDB-8vsk:
Crystal structure of Dehaloperoxidase A in complex with substrate 2,4-dibromophenol

PDB-9ms3:
Crystal structure of Bmp7 in complex with 2,4-dibromophenol generated by substrate soaking

PDB-9yvv:
Cocrystallized structure of Bmp7 in complex with 2,4-dibromophenol

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