Chemical Components in the PDB

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PTY : Summary

Code

PTY

One-letter code

X

Molecule name

PHOSPHATIDYLETHANOLAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(pentadecanoyloxy)methyl]ethyl icosanoate
OpenEye OEToolkits 1.5.0 [(2R)-1-(2-aminoethoxy-hydroxy-phosphoryl)oxy-3-pentadecanoyloxy-propan-2-yl] icosanoate

Formula

C40 H80 N O8 P

Formal charge

0

Molecular weight

734.039 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(OCCN)O)CCCCCCCCCCCCCC
SMILES CACTVS 3.341 CCCCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCCCCCC)CO[P](O)(=O)OCCN
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN
Canonical SMILES CACTVS 3.341 CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)CO[P@](O)(=O)OCCN
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)CO[P@@](=O)(O)OCCN

IUPAC InChI

InChI=1S/C40H80NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h38H,3-37,41H2,1-2H3,(H,44,45)/t38-/m1/s1

IUPAC InChI key

NJGIRBISCGPRPF-KXQOOQHDSA-N
PTY

wwPDB Information

Atom count

130 (50 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-04-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned