Chemical Components in the PDB

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9PE : Summary

Code

9PE

One-letter code

X

Molecule name

(1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(heptanoyloxy)methyl]ethyl octadecanoate

Synonyms

3-SN-PHOSPHATIDYLETHANOLAMINE

Systematic names

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

Formula

C30 H60 N O8 P

Formal charge

0

Molecular weight

593.773 Da

SMILES

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

IUPAC InChI

InChI=1S/C30H60NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-30(33)39-28(27-38-40(34,35)37-25-24-31)26-36-29(32)22-20-8-6-4-2/h28H,3-27,31H2,1-2H3,(H,34,35)/t28-/m1/s1

IUPAC InChI key

RWBMCOYSJCETON-MUUNZHRXSA-N
9PE

wwPDB Information

Atom count

100 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-04-28

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned