Chemical Components in the PDB

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AZO : Summary

Code

AZO

One-letter code

X

Molecule name

METHYL (2Z)-2-(2-{[6-(2-CYANOPHENOXY)PYRIMIDIN-4-YL]OXY}PHENYL)-3-METHOXYACRYLATE

Synonyms

AZOXYSTROBIN

Systematic names

ProgramVersionName
ACDLabs 10.04 methyl (2E)-2-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyprop-2-enoate
OpenEye OEToolkits 1.5.0 methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxy-prop-2-enoate

Formula

C22 H17 N3 O5

Formal charge

0

Molecular weight

403.387 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC)\C(=C\OC)c3ccccc3Oc2ncnc(Oc1c(C#N)cccc1)c2
SMILES CACTVS 3.341 COC=C(C(=O)OC)c1ccccc1Oc2cc(Oc3ccccc3C#N)ncn2
SMILES OpenEye OEToolkits 1.5.0 COC=C(c1ccccc1Oc2cc(ncn2)Oc3ccccc3C#N)C(=O)OC
Canonical SMILES CACTVS 3.341 CO\C=C(C(=O)OC)/c1ccccc1Oc2cc(Oc3ccccc3C#N)ncn2
Canonical SMILES OpenEye OEToolkits 1.5.0 CO\C=C(/c1ccccc1Oc2cc(ncn2)Oc3ccccc3C#N)\C(=O)OC

IUPAC InChI

InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+

IUPAC InChI key

WFDXOXNFNRHQEC-GHRIWEEISA-N
AZO

wwPDB Information

Atom count

47 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-03-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned