BioLiP

PDB

BioLiP

PDB CCD ID:

4W6

Number of entries in BioLiP:

Chemical formula:

C16 H19 N5 O2

InChI:

InChI=1S/C16H19N5O2/c1-2-5-11-8-15(23)21-16(18-11)12(10-17)13(19-21)9-14(22)20-6-3-4-7-20/h8,18H,2-7,9H2,1H3

InChIKey:

IBJDXQJWRXJZBH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CCCC1=CC(=O)n2c(c(c(n2)CC(=O)N3CCCC3)C#N)N1
ACDLabs 12.01	CCCC3=CC(=O)n2nc(CC(=O)N1CCCC1)c(c2N3)C#N
CACTVS 3.385	CCCC1=CC(=O)n2nc(CC(=O)N3CCCC3)c(C#N)c2N1

Name:

7-oxo-2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-5-propyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

ChEMBL:

CHEMBL3617088

ZINC:

ZINC000473247778

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).