Chemical Components in the PDB

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A9M : Summary

Code

A9M

One-letter code

X

Molecule name

N-(2-hydroxyethyl)icosanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(2-hydroxyethyl)icosanamide
OpenEye OEToolkits 1.7.6 N-(2-hydroxyethyl)icosanamide

Formula

C22 H45 N O2

Formal charge

0

Molecular weight

355.598 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCCO)CCCCCCCCCCCCCCCCCCC
SMILES CACTVS 3.370 CCCCCCCCCCCCCCCCCCCC(=O)NCCO
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCCCCCCCC(=O)NCCO
Canonical SMILES CACTVS 3.370 CCCCCCCCCCCCCCCCCCCC(=O)NCCO
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCCCCCCCC(=O)NCCO

IUPAC InChI

InChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h24H,2-21H2,1H3,(H,23,25)

IUPAC InChI key

AUJVQJHODMISJP-UHFFFAOYSA-N
A9M

wwPDB Information

Atom count

70 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-27

Last modified at

2013-08-02

Status

Released

Obsoleted

Not Assigned