Chemical Components in the PDB

pdbe.org/chem
spacer

6NA : Summary

Code

6NA

One-letter code

X

Molecule name

HEXANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 hexanoic acid
OpenEye OEToolkits 1.5.0 hexanoic acid

Formula

C6 H12 O2

Formal charge

0

Molecular weight

116.158 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCCCC
SMILES CACTVS 3.341 CCCCCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCCCCC(=O)O
Canonical SMILES CACTVS 3.341 CCCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCC(=O)O

IUPAC InChI

InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)

IUPAC InChI key

FUZZWVXGSFPDMH-UHFFFAOYSA-N

Is part of

ONK , OV1
6NA

wwPDB Information

Atom count

20 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-07-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned