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- ChemComp-H9A: propan-2-yl hydrogen (R)-ethylphosphonate -

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Basic information

EntryDatabase: PDB chemical components / ID: H9A
NameName: propan-2-yl hydrogen (R)-ethylphosphonate

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Chemical information

Composition
Formula: C5H13O3P / Number of atoms: 22 / Formula weight: 152.129 / Formal charge: 0
Others

6dtj
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H9A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DTJ
History
Create componentJun 18, 2018
Initial releaseOct 3, 2018
External linksUniChem / ChemSpider / Nikkaji / PubChem / 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 12.01P(OC(C)C)(O)(=O)CC
CACTVS 3.385CC[P](O)(=O)OC(C)C
OpenEye OEToolkits 2.0.6CCP(=O)(O)OC(C)C

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SMILES CANONICAL

CACTVS 3.385CC[P](O)(=O)OC(C)C
OpenEye OEToolkits 2.0.6CCP(=O)(O)OC(C)C

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InChI

InChI 1.03InChI=1S/C5H13O3P/c1-4-9(6,7)8-5(2)3/h5H,4H2,1-3H3,(H,6,7)

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InChIKey

InChI 1.03QSYAHOJZVYVHEY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01propan-2-yl hydrogen (R)-ethylphosphonate
OpenEye OEToolkits 2.0.6ethyl(propan-2-yloxy)phosphinic acid

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PDB entries

Showing all 1 items

PDB-6mvd:
Crystal structure of Lecithin:cholesterol acyltransferase (LCAT) in complex with isopropyl dodec-11-enylfluorophosphonate (IDFP) and a small molecule activator

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