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- ChemComp-C5O: 1-bromanyl-4-methyl-benzene -

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Basic information

EntryDatabase: PDB chemical components / ID: C5O
NameName: 1-bromanyl-4-methyl-benzene / Synonyms: 1-bromo-4-methylbenzene

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Chemical information

Composition
Formula: C7H7Br / Number of atoms: 15 / Formula weight: 171.034 / Formal charge: 0
Others

6jsr
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C5O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6JSR
History
Create componentApr 10, 2019
Modify synonymsJun 5, 2020
Initial releaseJun 22, 2022
External linksUniChem / ChemSpider / 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

CACTVS 3.385Cc1ccc(Br)cc1
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)Br

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(Br)cc1
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)Br

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InChI

InChI 1.03InChI=1S/C7H7Br/c1-6-2-4-7(8)5-3-6/h2-5H,1H3

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InChIKey

InChI 1.03ZBTMRBYMKUEVEU-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7v45:
Crystal structure of Class I P450 monooxygenase (P450tol) from Rhodococcus coprophilus TC-2 in complex with para-bromotoluene.

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