Chemical Components in the PDB

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AZ1 : Summary

Code

AZ1

One-letter code

X

Molecule name

AZELAIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 nonanedioic acid
OpenEye OEToolkits 1.5.0 nonanedioic acid

Formula

C9 H16 O4

Formal charge

0

Molecular weight

188.221 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCCCCCCC(=O)O
SMILES CACTVS 3.341 OC(=O)CCCCCCCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(CCCC(=O)O)CCCC(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)CCCCCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CCCC(=O)O)CCCC(=O)O

IUPAC InChI

InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)

IUPAC InChI key

BDJRBEYXGGNYIS-UHFFFAOYSA-N
AZ1

wwPDB Information

Atom count

29 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-07-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned