Chemical Components in the PDB

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6PE : Summary

Code

6PE

One-letter code

X

Molecule name

1,2-DIHEXANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-aminoethyl (2R)-2,3-bis(hexanoyloxy)propyl phosphate
OpenEye OEToolkits 1.5.0 2-aminoethyl [(2R)-2,3-di(hexanoyloxy)propyl] phosphate

Formula

C17 H33 N O8 P

Formal charge

-1

Molecular weight

410.42 Da

SMILES

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

IUPAC InChI

InChI=1S/C17H34NO8P/c1-3-5-7-9-16(19)23-13-15(26-17(20)10-8-6-4-2)14-25-27(21,22)24-12-11-18/h15H,3-14,18H2,1-2H3,(H,21,22)/p-1/t15-/m1/s1

IUPAC InChI key

PELYUHWUVHDSSU-OAHLLOKOSA-M
6PE

wwPDB Information

Atom count

60 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-08-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned