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- ChemComp-PBR: PENTABROMOPHENOL -

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Basic information

EntryDatabase: PDB chemical components / ID: PBR
NameName: pentabromophenol

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Chemical information

Composition
Formula: C6HBr5O / Number of atoms: 13 / Formula weight: 488.592 / Formal charge: 0
Others

1e4h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PBR / Model coordinates PDB-ID: 1E4H
History
Create componentJul 7, 2000
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEMBL / ChemicalBook / CompTox / DrugBank / Nikkaji / PubChem / PubChem_TPharma / 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 10.04Brc1c(O)c(Br)c(Br)c(Br)c1Br
CACTVS 3.341Oc1c(Br)c(Br)c(Br)c(Br)c1Br
OpenEye OEToolkits 1.5.0c1(c(c(c(c(c1Br)Br)Br)Br)Br)O

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SMILES CANONICAL

CACTVS 3.341Oc1c(Br)c(Br)c(Br)c(Br)c1Br
OpenEye OEToolkits 1.5.0c1(c(c(c(c(c1Br)Br)Br)Br)Br)O

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InChI

InChI 1.03InChI=1S/C6HBr5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H

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InChIKey

InChI 1.03SVHOVVJFOWGYJO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04pentabromophenol
OpenEye OEToolkits 1.5.02,3,4,5,6-pentabromophenol

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PDB entries

Showing all 1 items

PDB-1e4h:
Structure of human transthyretin complexed with bromophenols: a new mode of binding

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