BioLiP

PDB

BioLiP

PDB CCD ID:

ITJ

Number of entries in BioLiP:

Chemical formula:

C7 H8 Cl N5

InChI:

InChI=1S/C7H8ClN5/c1-3-4-5(13-12-3)6(9-2)11-7(8)10-4/h1-2H3,(H,12,13)(H,9,10,11)

InChIKey:

VTSIEWHGNUJVTJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNc1nc(Cl)nc2c(C)n[nH]c12
OpenEye OEToolkits 2.0.7	Cc1c2c(c(nc(n2)Cl)NC)[nH]n1

Name:

5-chloranyl-~{N},3-dimethyl-1~{H}-pyrazolo[4,3-d]pyrimidin-7-amine

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).