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- ChemComp-96K: 6-dipropylamino-1-hexanol -

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Basic information

EntryDatabase: PDB chemical components / ID: 96K
NameName: 6-dipropylamino-1-hexanol

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Chemical information

Composition
Formula: C12H27NO / Number of atoms: 41 / Formula weight: 201.349 / Formal charge: 0
Others

5nrv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 96K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NRV
History
Create componentApr 25, 2017
Initial releaseJun 13, 2018
External linksUniChem / ChemSpider / CompTox / PubChem / 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 3.385CCCN(CCC)CCCCCCO
OpenEye OEToolkits 2.0.6CCCN(CCC)CCCCCCO

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SMILES CANONICAL

CACTVS 3.385CCCN(CCC)CCCCCCO
OpenEye OEToolkits 2.0.6CCCN(CCC)CCCCCCO

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InChI

InChI 1.03InChI=1S/C12H27NO/c1-3-9-13(10-4-2)11-7-5-6-8-12-14/h14H,3-12H2,1-2H3

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InChIKey

InChI 1.03NGLYVCQIAOHIJE-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.66-(dipropylamino)hexan-1-ol

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PDB entries

Showing all 1 items

PDB-5nrv:
Human DNMT3B PWWP domain in complex with 6-dipropylamino-1-hexanol

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