BioLiP

PDB

BioLiP

PDB CCD ID:

775

Number of entries in BioLiP:

Chemical formula:

C17 H16 Cl N5 O

InChI:

InChI=1S/C17H16ClN5O/c1-2-3-13-8-15(24)23-17(21-13)14(9-19)16(22-23)20-10-11-4-6-12(18)7-5-11/h4-8,21H,2-3,10H2,1H3,(H,20,22)

InChIKey:

WMUCQGGTSRVMIG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCC1=CC(=O)n2nc(NCc3ccc(Cl)cc3)c(C#N)c2N1
OpenEye OEToolkits 1.9.2	CCCC1=CC(=O)n2c(c(c(n2)NCc3ccc(cc3)Cl)C#N)N1
ACDLabs 12.01	CCCC=1Nc2n(C(C=1)=O)nc(c2C#N)NCc3ccc(Cl)cc3

Name:

2-[(4-chlorobenzyl)amino]-7-oxo-5-propyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

ChEMBL:

CHEMBL3617094

ZINC:

ZINC000473249395

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).