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- ChemComp-BBU: 1-BROMOBUTANE -

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Basic information

EntryDatabase: PDB chemical components / ID: BBU
NameName: 1-bromobutane

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Chemical information

Composition
Formula: C4H9Br / Number of atoms: 14 / Formula weight: 137.018 / Formal charge: 0
Others

1xvb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BBU / Model coordinates PDB-ID: 1XVB
History
Create componentNov 1, 2004
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04BrCCCC
CACTVS 3.341CCCCBr
OpenEye OEToolkits 1.5.0CCCCBr

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SMILES CANONICAL

CACTVS 3.341CCCCBr
OpenEye OEToolkits 1.5.0CCCCBr

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InChI

InChI 1.03InChI=1S/C4H9Br/c1-2-3-4-5/h2-4H2,1H3

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InChIKey

InChI 1.03MPPPKRYCTPRNTB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-bromobutane
OpenEye OEToolkits 1.5.01-bromobutane

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PDB entries

Showing all 1 items

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

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