BioLiP

PDB

BioLiP

PDB CCD ID:

JYZ

Number of entries in BioLiP:

Chemical formula:

C17 H14 N2 O4

InChI:

InChI=1S/C17H14N2O4/c1-23-16-9-11(6-7-15(16)21)8-12(10-18)17(22)19-13-4-2-3-5-14(13)20/h2-9,20-21H,1H3,(H,19,22)/b12-8+

InChIKey:

UJFGQFJVAPMCHZ-XYOKQWHBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cc(ccc1O)/C=C(\C#N)/C(=O)Nc2ccccc2O
CACTVS 3.385 OpenEye OEToolkits 2.0.7	COc1cc(ccc1O)C=C(C#N)C(=O)Nc2ccccc2O
CACTVS 3.385	COc1cc(ccc1O)\C=C(/C#N)C(=O)Nc2ccccc2O

Name:

(~{E})-2-cyano-~{N}-(2-hydroxyphenyl)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide

ChEMBL:

CHEMBL4776391

ZINC:

ZINC000000141749

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).