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AZO : Summary
Code
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AZO
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One-letter code
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X
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Molecule name
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METHYL (2Z)-2-(2-{[6-(2-CYANOPHENOXY)PYRIMIDIN-4-YL]OXY}PHENYL)-3-METHOXYACRYLATE
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Synonyms
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AZOXYSTROBIN
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Systematic names
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Formula
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C22 H17 N3 O5
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Formal charge
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0
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Molecular weight
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403.387 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(OC)\C(=C\OC)c3ccccc3Oc2ncnc(Oc1c(C#N)cccc1)c2 |
SMILES
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CACTVS |
3.341 |
COC=C(C(=O)OC)c1ccccc1Oc2cc(Oc3ccccc3C#N)ncn2 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
COC=C(c1ccccc1Oc2cc(ncn2)Oc3ccccc3C#N)C(=O)OC |
Canonical SMILES
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CACTVS |
3.341 |
CO\C=C(C(=O)OC)/c1ccccc1Oc2cc(Oc3ccccc3C#N)ncn2 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CO\C=C(/c1ccccc1Oc2cc(ncn2)Oc3ccccc3C#N)\C(=O)OC |
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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 |
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wwPDB Information |
Atom count
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47 (30 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2004-03-28
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Last modified at
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2021-03-01
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Status
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Released
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Obsoleted
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Not Assigned
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