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- ChemComp-B3R: 3-bromophenol -

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Basic information

EntryDatabase: PDB chemical components / ID: B3R
NameName: 3-bromophenol

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Chemical information

Composition
Formula: C6H5BrO / Number of atoms: 13 / Formula weight: 173.007 / Formal charge: 0
Others

3msa

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B3R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3MSA
History
Create componentMay 5, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / CompTox / NMRShiftDB / 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 12.01Brc1cc(O)ccc1
CACTVS 3.370Oc1cccc(Br)c1
OpenEye OEToolkits 1.7.0c1cc(cc(c1)Br)O

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SMILES CANONICAL

CACTVS 3.370Oc1cccc(Br)c1
OpenEye OEToolkits 1.7.0c1cc(cc(c1)Br)O

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InChI

InChI 1.03InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H

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InChIKey

InChI 1.03MNOJRWOWILAHAV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-bromophenol
OpenEye OEToolkits 1.7.03-bromophenol

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PDB entries

Showing all 2 items

PDB-3msa:
Crystal structure of Thermolysin in complex with 3-Bromophenol

PDB-5maa:
PCE reductive dehalogenase from S. multivorans in complex with 3-bromophenol

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