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- ChemComp-MWJ: 4-bromo-2-methylphenol -

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Basic information

EntryDatabase: PDB chemical components / ID: MWJ
NameName: 4-bromo-2-methylphenol

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Chemical information

Composition
Formula: C7H7BrO / Number of atoms: 16 / Formula weight: 187.034 / Formal charge: 0
Others

6onx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MWJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ONX
History
Create componentApr 23, 2019
Initial releaseSep 25, 2019
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 12.01c1cc(cc(C)c1O)Br
CACTVS 3.385Cc1cc(Br)ccc1O
OpenEye OEToolkits 2.0.7Cc1cc(ccc1O)Br

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SMILES CANONICAL

CACTVS 3.385Cc1cc(Br)ccc1O
OpenEye OEToolkits 2.0.7Cc1cc(ccc1O)Br

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InChI

InChI 1.03InChI=1S/C7H7BrO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3

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InChIKey

InChI 1.03IWJGMJHAIUBWKT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-bromo-2-methylphenol
OpenEye OEToolkits 2.0.74-bromanyl-2-methyl-phenol

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PDB entries

Showing all 4 items

PDB-6onx:
Dehaloperoxidase B in complex with substrate 4-Br-cresol

PDB-6vd4:
Crystal Structure of Dehaloperoxidase B in Complex with cofactor Iron(III) Mesoporphyrin IX and Substrate 4-bromo-ortho-cresol

PDB-6vds:
Crystal Structure of Dehaloperoxidase B in Complex with cofactor Iron(III) Deuteroporphyrin IX and Substrate 4-bromo-ortho-cresol

PDB-8vzr:
Crystal structure of dehaloperoxidase A in complex with substrate 4-bromo-o-cresol

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