BioLiP

PDB

BioLiP

PDB CCD ID:

AZO

Number of entries in BioLiP:

Chemical formula:

C22 H17 N3 O5

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+

InChIKey:

WFDXOXNFNRHQEC-GHRIWEEISA-N

SMILES:

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

Name:

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

ChEMBL:

CHEMBL230001

DrugBank:

DB07401

ZINC:

ZINC000013827839

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).