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- ChemComp-PFS: (2R)-2-(acetyloxy)-3-(hexadecyloxy)propyl 2-(trimethylammonio)eth... -

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Basic information

EntryDatabase: PDB chemical components / ID: PFS
NameName: (2R)-2-(acetyloxy)-3-(hexadecyloxy)propyl 2-(trimethylammonio)ethyl phosphate
Synonyms: PLATELET ACTIVATING FACTOR

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Chemical information

Composition
Formula: C26H54NO7P / Number of atoms: 89 / Formula weight: 523.683 / Formal charge: 0
Others

1tjj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PFS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1TJJ
History
Create componentJul 15, 2004
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify coordinatesJan 5, 2012
Modify nameOct 4, 2013
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / CompTox / DrugBank / GtoPharmacology / HMDB / LipidMaps / PubChem / PubChem_TPharma / Rhea / SureChEMBL / SwissLipids / 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 12.01[O-]P(=O)(OCC(OC(=O)C)COCCCCCCCCCCCCCCCC)OCC[N+](C)(C)C
CACTVS 3.385CCCCCCCCCCCCCCCCOC[CH](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(C)=O
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCCCCOC[C@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(C)=O
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

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InChI

InChI 1.03InChI=1S/C26H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(34-25(2)28)24-33-35(29,30)32-22-20-27(3,4)5/h26H,6-24H2,1-5H3/t26-/m1/s1

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InChIKey

InChI 1.03HVAUUPRFYPCOCA-AREMUKBSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-(acetyloxy)-3-(hexadecyloxy)propyl 2-(trimethylammonio)ethyl phosphate
OpenEye OEToolkits 1.7.6[(2R)-2-acetyloxy-3-hexadecoxy-propyl] 2-(trimethylazaniumyl)ethyl phosphate

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PDB entries

Showing all 1 items

PDB-1tjj:
Human GM2 Activator Protein PAF complex

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