BioLiP

PDB

BioLiP

PDB CCD ID:

JLJ

Number of entries in BioLiP:

Chemical formula:

C17 H18 N4 O2

InChI:

InChI=1S/C17H18N4O2/c1-12(2)7-9-23-15-10-14(5-4-13(15)11-18)20-17-19-8-6-16(21-17)22-3/h4-8,10H,9H2,1-3H3,(H,19,20,21)

InChIKey:

VFPQRVJYEMSZLR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	COc1ccnc(Nc2ccc(C#N)c(OCC=C(C)C)c2)n1
OpenEye OEToolkits 1.7.6	CC(=CCOc1cc(ccc1C#N)Nc2nccc(n2)OC)C
ACDLabs 12.01	N#Cc1ccc(cc1OC\C=C(/C)C)Nc2nc(OC)ccn2

Name:

4-[(4-methoxypyrimidin-2-yl)amino]-2-[(3-methylbut-2-en-1-yl)oxy]benzonitrile

ChEMBL:

CHEMBL384065

ZINC:

ZINC000035010620

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).