Chemical Components in the PDB

pdbe.org/chem
spacer

CNS : Summary

Code

CNS

One-letter code

X

Molecule name

HEXADECYL OCTANOATE

Systematic names

ProgramVersionName
ACDLabs 10.04 hexadecyl octanoate
OpenEye OEToolkits 1.5.0 hexadecyl octanoate

Formula

C24 H48 O2

Formal charge

0

Molecular weight

368.637 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OCCCCCCCCCCCCCCCC)CCCCCCC
SMILES CACTVS 3.341 CCCCCCCCCCCCCCCCOC(=O)CCCCCCC
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCCCOC(=O)CCCCCCC
Canonical SMILES CACTVS 3.341 CCCCCCCCCCCCCCCCOC(=O)CCCCCCC
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCCCOC(=O)CCCCCCC

IUPAC InChI

InChI=1S/C24H48O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-23-26-24(25)22-20-18-8-6-4-2/h3-23H2,1-2H3

IUPAC InChI key

DWMMZQMXUWUJME-UHFFFAOYSA-N
CNS

wwPDB Information

Atom count

74 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-08-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned