Chemical Components in the PDB

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PFS : Summary

Code

PFS

One-letter code

X

Molecule name

(2R)-2-(acetyloxy)-3-(hexadecyloxy)propyl 2-(trimethylammonio)ethyl phosphate

Synonyms

PLATELET ACTIVATING FACTOR

Systematic names

ProgramVersionName
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

Formula

C26 H54 N O7 P

Formal charge

0

Molecular weight

523.683 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [O-]P(=O)(OCC(OC(=O)C)COCCCCCCCCCCCCCCCC)OCC[N+](C)(C)C
SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCOC[CH](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(C)=O
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCOC[C@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(C)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

IUPAC InChI

InChI=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

IUPAC InChI key

HVAUUPRFYPCOCA-AREMUKBSSA-N
PFS

wwPDB Information

Atom count

89 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-07-15

Last modified at

2013-10-04

Status

Released

Obsoleted

Not Assigned