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- ChemComp-TBP: 2,4,6-TRIBROMOPHENOL -

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Basic information

EntryDatabase: PDB chemical components / ID: TBP
NameName: 2,4,6-tribromophenol

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Chemical information

Composition
Formula: C6H3Br3O / Number of atoms: 13 / Formula weight: 330.799 / Formal charge: 0
Others

1e5a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TBP / Model coordinates PDB-ID: 1E5A
History
Create componentJul 24, 2000
Modify descriptorJun 4, 2011
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 10.04Brc1cc(Br)cc(Br)c1O
CACTVS 3.341Oc1c(Br)cc(Br)cc1Br
OpenEye OEToolkits 1.5.0c1c(cc(c(c1Br)O)Br)Br

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SMILES CANONICAL

CACTVS 3.341Oc1c(Br)cc(Br)cc1Br
OpenEye OEToolkits 1.5.0c1c(cc(c(c1Br)O)Br)Br

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InChI

InChI 1.03InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

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InChIKey

InChI 1.03BSWWXRFVMJHFBN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042,4,6-tribromophenol
OpenEye OEToolkits 1.5.02,4,6-tribromophenol

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PDB entries

Showing all 5 items

PDB-1e5a:
Structure of human transthyretin complexed with bromophenols: a new mode of binding

PDB-4fh6:
Structure of DHP A in complex with 2,4,6-tribromophenol in 10% DMSO

PDB-4fh7:
Structure of DHP A in complex with 2,4,6-tribromophenol in 20% methanol

PDB-4ilz:
Structural and kinetic study of an internal substrate binding site of dehaloperoxidase-hemoglobin A from Amphitrite ornata

PDB-5m2g:
PCE reductive dehalogenase from S. multivorans in complex with 2,4,6-tribromophenol

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