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- ChemComp-BHL: 6-BROMOHEXAN-1-OL -

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Basic information

EntryDatabase: PDB chemical components / ID: BHL
NameName: 6-bromohexan-1-ol / Synonyms: 6-BROMOHEXANOL

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Chemical information

Composition
Formula: C6H13BrO / Number of atoms: 21 / Formula weight: 181.071 / Formal charge: 0
Others

1xvb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BHL / Model coordinates PDB-ID: 1XVB
History
Create componentNov 1, 2004
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / ChEMBL / ChemicalBook / CompTox / DrugBank / 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 10.04BrCCCCCCO
CACTVS 3.341OCCCCCCBr
OpenEye OEToolkits 1.5.0C(CCCBr)CCO

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SMILES CANONICAL

CACTVS 3.341OCCCCCCBr
OpenEye OEToolkits 1.5.0C(CCCBr)CCO

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InChI

InChI 1.03InChI=1S/C6H13BrO/c7-5-3-1-2-4-6-8/h8H,1-6H2

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InChIKey

InChI 1.03FCMCSZXRVWDVAW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-bromohexan-1-ol
OpenEye OEToolkits 1.5.06-bromohexan-1-ol

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PDB entries

Showing all 1 items

PDB-1xvb:
soluble methane monooxygenase hydroxylase: 6-bromohexanol soaked structure

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