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Summary Geometry Related PDB entries

AZO

Summary

Name:	METHYL (2Z)-2-(2-{[6-(2-CYANOPHENOXY)PYRIMIDIN-4-YL]OXY}PHENYL)-3-METHOXYACRYLATE
Synonyms:	AZOXYSTROBIN
Formula:	C22 H17 N3 O5
Formal charge:	0
Formula weight:	403.387 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OC)\C(=C\OC)c3ccccc3Oc2ncnc(Oc1c(C#N)cccc1)c2
SMILES_CANONICAL	CACTVS	3.341	CO\C=C(C(=O)OC)/c1ccccc1Oc2cc(Oc3ccccc3C#N)ncn2
SMILES	CACTVS	3.341	COC=C(C(=O)OC)c1ccccc1Oc2cc(Oc3ccccc3C#N)ncn2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CO\C=C(/c1ccccc1Oc2cc(ncn2)Oc3ccccc3C#N)\C(=O)OC
SMILES	OpenEye OEToolkits	1.5.0	COC=C(c1ccccc1Oc2cc(ncn2)Oc3ccccc3C#N)C(=O)OC
InChI	InChI	1.03	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+
InChIKey	InChI	1.03	WFDXOXNFNRHQEC-GHRIWEEISA-N

218196

PDB entries from 2024-04-10

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