BioLiP

PDB

BioLiP

PDB CCD ID:

YEL

Number of entries in BioLiP:

Chemical formula:

C19 H21 Cl N4 O2

InChI:

InChI=1S/C19H21ClN4O2/c1-19(2,3)13-7-12(9-21)14(20)8-16(13)26-11-17-22-10-15-18(25)23(4)5-6-24(15)17/h7-8,10H,5-6,11H2,1-4H3

InChIKey:

ZDLQARWVZPMLEH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCn2c(COc3cc(Cl)c(cc3C(C)(C)C)C#N)ncc2C1=O
OpenEye OEToolkits 2.0.7	CC(C)(C)c1cc(c(cc1OCc2ncc3n2CCN(C3=O)C)Cl)C#N
ACDLabs 12.01	CC(C)(C)c1cc(C#N)c(Cl)cc1OCc1ncc2C(=O)N(C)CCn21

Name:

5-tert-butyl-2-chloro-4-{[(4S)-7-methyl-8-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]methoxy}benzonitrile

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).