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- ChemComp-AZO: METHYL (2Z)-2-(2-{[6-(2-CYANOPHENOXY)PYRIMIDIN-4-YL]OXY}PHENYL)-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: AZO
NameName: methyl (2Z)-2-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyacrylate
Synonyms: AZOXYSTROBIN

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Chemical information

Composition
Formula: C22H17N3O5 / Number of atoms: 47 / Formula weight: 403.387 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: AZO
History
Create componentMar 28, 2004
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341CO\C=C(C(=O)OC)/c1ccccc1Oc2cc(Oc3ccccc3C#N)ncn2
OpenEye OEToolkits 1.5.0CO\C=C(/c1ccccc1Oc2cc(ncn2)Oc3ccccc3C#N)\C(=O)OC

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InChI

InChI 1.03InChI=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+

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InChIKey

InChI 1.03WFDXOXNFNRHQEC-GHRIWEEISA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 5 items

PDB-1sqb:
Crystal Structure Analysis of Bovine Bc1 with Azoxystrobin

PDB-3l71:
Cytochrome BC1 complex from chicken with azoxystrobin bound

PDB-6nhg:
Rhodobacter sphaeroides Mitochondrial respiratory chain complex

PDB-6nhh:
Rhodobacter sphaeroides bc1 with azoxystrobin

PDB-8yio:
Cryo-EM structure of Saccharomyces cerevisiae bc1 complex in azoxystrobin-bound state

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