Chemical Components in the PDB

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C6W : Summary

Code

C6W

One-letter code

X

Molecule name

3-Cyclohexyl-1-Propylphosphocholine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-phenylpropyl 2-(trimethylammonio)ethyl phosphate
OpenEye OEToolkits 1.9.2 3-phenylpropyl 2-(trimethylazaniumyl)ethyl phosphate

Formula

C14 H24 N O4 P

Formal charge

0

Molecular weight

301.318 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [O-]P(=O)(OCC[N+](C)(C)C)OCCCc1ccccc1
SMILES CACTVS 3.385 C[N+](C)(C)CCO[P]([O-])(=O)OCCCc1ccccc1
SMILES OpenEye OEToolkits 1.9.2 C[N+](C)(C)CCOP(=O)([O-])OCCCc1ccccc1
Canonical SMILES CACTVS 3.385 C[N+](C)(C)CCO[P]([O-])(=O)OCCCc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.9.2 C[N+](C)(C)CCOP(=O)([O-])OCCCc1ccccc1

IUPAC InChI

InChI=1S/C14H24NO4P/c1-15(2,3)11-13-19-20(16,17)18-12-7-10-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3

IUPAC InChI key

NFUBQNQOSNBRKK-UHFFFAOYSA-N
C6W

wwPDB Information

Atom count

44 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-29

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned