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- ChemComp-POT: (1S)-1-(PHENOXYMETHYL)PROPYL METHYLPHOSPHONOCHLORIDOATE -

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Basic information

EntryDatabase: PDB chemical components / ID: POT
NameName: (1S)-1-(phenoxymethyl)propyl methylphosphonochloridoate
Synonyms: (RP,SP)-O-(2S)-(1-PHENOXYBUT-2-YL)-METHYLPHOSPHONIC ACID CHLORIDE

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Chemical information

Composition
Formula: C11H16ClO3P / Number of atoms: 32 / Formula weight: 262.67 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: POT
History
Create componentNov 20, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / DrugBank / 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 10.04ClP(=O)(OC(COc1ccccc1)CC)C
CACTVS 3.341CC[CH](COc1ccccc1)O[P](C)(Cl)=O
OpenEye OEToolkits 1.5.0CCC(COc1ccccc1)OP(=O)(C)Cl

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SMILES CANONICAL

CACTVS 3.341CC[C@@H](COc1ccccc1)O[P@](C)(Cl)=O
OpenEye OEToolkits 1.5.0CC[C@@H](COc1ccccc1)O[P@](=O)(C)Cl

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InChI

InChI 1.03InChI=1S/C11H16ClO3P/c1-3-10(15-16(2,12)13)9-14-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3/t10-,16+/m0/s1

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InChIKey

InChI 1.03YEIXDWIEYXZUBR-MGPLVRAMSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1S)-1-(phenoxymethyl)propyl (R)-methylphosphonochloridoate
OpenEye OEToolkits 1.5.0[(2S)-2-(chloro-methyl-phosphoryl)oxybutoxy]benzene

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PDB entries

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PDB-2nw6:
Burkholderia cepacia lipase complexed with S-inhibitor

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