Chemical Components in the PDB

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6ER : Summary

Code

6ER

One-letter code

X

Molecule name

(S)-2,3-bis(hexanoyloxy)propyl(2-(trimethylammonio)ethyl)phosphate

Systematic names

Not Assigned

Formula

C20 H41 N O8 P

Formal charge

0

Molecular weight

454.515 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCC(=O)OC[CH](CO[P]([OH-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC
SMILES OpenEye OEToolkits 2.0.5 CCCCCC(=O)OCC(COP(=O)([OH-])OCC[N+](C)(C)C)OC(=O)CCCCC
Canonical SMILES CACTVS 3.385 CCCCCC(=O)OC[C@@H](CO[P]([OH-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC
Canonical SMILES OpenEye OEToolkits 2.0.5 CCCCCC(=O)OC[C@@H](COP(=O)([OH-])OCC[N+](C)(C)C)OC(=O)CCCCC

IUPAC InChI

InChI=1S/C20H41NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18,24H,6-17H2,1-5H3/t18-/m0/s1

IUPAC InChI key

ZQODAMILHYQXDS-SFHVURJKSA-N
6ER

wwPDB Information

Atom count

71 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-23

Last modified at

2022-03-25

Status

Released

Obsoleted

Not Assigned