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- ChemComp-HE2: HEXAN-1-OL -

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Basic information

EntryDatabase: PDB chemical components / ID: HE2
NameName: hexan-1-ol

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Chemical information

Composition
Formula: C6H14O / Number of atoms: 21 / Formula weight: 102.175 / Formal charge: 0
Others

1zne

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HE2 / Model coordinates PDB-ID: 1ZNE
History
Create componentMay 16, 2005
Modify descriptorJun 4, 2011
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 10.04OCCCCCC
CACTVS 3.341CCCCCCO
OpenEye OEToolkits 1.5.0CCCCCCO

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SMILES CANONICAL

CACTVS 3.341CCCCCCO
OpenEye OEToolkits 1.5.0CCCCCCO

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InChI

InChI 1.03InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3

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InChIKey

InChI 1.03ZSIAUFGUXNUGDI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04hexan-1-ol
OpenEye OEToolkits 1.5.0hexan-1-ol

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PDB entries

Showing all 4 items

PDB-1zne:
Strong Solute-Solute Dispersive Interactions in a Protein-Ligand Complex

PDB-3wl4:
N,N'-diacetylchitobiose deacetylase (Se-derivative) from Pyrococcus furiosus

PDB-4c6h:
Haloalkane dehalogenase with 1-hexanol

PDB-8xgg:
Human Cx36/GJD2 gap junction channel in complex with 1-hexanol.

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