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- ChemComp-HEE: N-HEXYLPHOSPHONATE ETHYL ESTER -

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Basic information

EntryDatabase: PDB chemical components / ID: HEE
NameName: N-hexylphosphonate ethyl ester

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Chemical information

Composition
Formula: C8H19O3P / Number of atoms: 31 / Formula weight: 194.208 / Formal charge: 0
Others

1xzl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HEE / Model coordinates PDB-ID: 1XZL
History
Create componentJul 8, 1999
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 10.04O=P(O)(OCC)CCCCCC
CACTVS 3.341CCCCCC[P](O)(=O)OCC
OpenEye OEToolkits 1.5.0CCCCCCP(=O)(O)OCC

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SMILES CANONICAL

CACTVS 3.341CCCCCC[P@@](O)(=O)OCC
OpenEye OEToolkits 1.5.0CCCCCC[P@](=O)(O)OCC

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InChI

InChI 1.03InChI=1S/C8H19O3P/c1-3-5-6-7-8-12(9,10)11-4-2/h3-8H2,1-2H3,(H,9,10)

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InChIKey

InChI 1.03XPLOQMVUXWZLET-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04ethyl hydrogen (S)-hexylphosphonate
OpenEye OEToolkits 1.5.0ethoxy-hexyl-phosphinic acid

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PDB entries

Showing all 4 items

PDB-1lbs:
LIPASE (E.C.3.1.1.3) (TRIACYLGLYCEROL HYDROLASE)

PDB-1xzl:
FUSARIUM SOLANI CUTINASE COMPLEX WITH N-HEXYLPHOSPHONATE ETHYL ESTER

PDB-5tgl:
A MODEL FOR INTERFACIAL ACTIVATION IN LIPASES FROM THE STRUCTURE OF A FUNGAL LIPASE-INHIBITOR COMPLEX

PDB-6z69:
A novel metagenomic alpha/beta-fold esterase

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