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- ChemComp-2EH: (2S)-2-ethylhexan-1-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: 2EH
NameName: (2S)-2-ethylhexan-1-ol

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Chemical information

Composition
Formula: C8H18O / Number of atoms: 27 / Formula weight: 130.228 / Formal charge: 0
Others

3kfg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2EH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KFG
History
Create componentNov 5, 2009
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

CACTVS 3.352CCCC[CH](CC)CO
OpenEye OEToolkits 1.7.0CCCCC(CC)CO

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SMILES CANONICAL

CACTVS 3.352CCCC[C@H](CC)CO
OpenEye OEToolkits 1.7.0CCCC[C@H](CC)CO

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InChI

InChI 1.03InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3/t8-/m0/s1

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InChIKey

InChI 1.03YIWUKEYIRIRTPP-QMMMGPOBSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1(2S)-2-ethylhexan-1-ol

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PDB entries

Showing all 5 items

PDB-3kfg:
Major mouse urinary protein IV complexed with 2-heptanone

PDB-3kfh:
Major mouse urinary protein IV complexed with 2-ethylhexanol

PDB-6smt:
S-enantioselective imine reductase from Mycobacterium smegmatis

PDB-8h0m:
Crystal structure of VioD

PDB-8w98:
ESTS1 phthalate ester degrading esterase from Sulfobacillus acidophilus in complex with monoethylhexyl phtahalate and 2-ethylhexanol

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