Chemical Components in the PDB

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KNA : Summary

Code

KNA

One-letter code

X

Molecule name

nonanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 nonanoic acid
OpenEye OEToolkits 1.7.2 nonanoic acid

Formula

C9 H18 O2

Formal charge

0

Molecular weight

158.238 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCCCCCCC
SMILES CACTVS 3.370 CCCCCCCCC(O)=O
SMILES OpenEye OEToolkits 1.7.2 CCCCCCCCC(=O)O
Canonical SMILES CACTVS 3.370 CCCCCCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.2 CCCCCCCCC(=O)O

IUPAC InChI

InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)

IUPAC InChI key

FBUKVWPVBMHYJY-UHFFFAOYSA-N
KNA

wwPDB Information

Atom count

29 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-09-30

Last modified at

2012-03-16

Status

Released

Obsoleted

Not Assigned