BioLiP

PDB

BioLiP

PDB CCD ID:

A1ACC

Number of entries in BioLiP:

Chemical formula:

C15 H9 Cl N6 O

InChI:

InChI=1S/C15H9ClN6O/c16-12-5-13(22-15(21-12)9(6-17)7-18-22)19-10-1-2-11-8(3-10)4-14(23)20-11/h1-3,5,7,19H,4H2,(H,20,23)

InChIKey:

BOYDRCLOWAYCQF-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C1Cc2cc(ccc2N1)Nc1cc(Cl)nc2c(cnn12)C#N
OpenEye OEToolkits 2.0.7	c1cc2c(cc1Nc3cc(nc4n3ncc4C#N)Cl)CC(=O)N2
CACTVS 3.385	Clc1cc(Nc2ccc3NC(=O)Cc3c2)n4ncc(C#N)c4n1

Name:

(8S)-5-chloro-7-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

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).