BioLiP

PDB

BioLiP

PDB CCD ID:

JNC

Number of entries in BioLiP:

Chemical formula:

C13 H11 Cl2 N5

InChI:

InChI=1S/C13H11Cl2N5/c1-16-12-11-10(17-13(15)18-12)9(19-20-11)6-7-3-2-4-8(14)5-7/h2-5H,6H2,1H3,(H,19,20)(H,16,17,18)

InChIKey:

ULSNLRVQBCXMSH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNc1nc(Cl)nc2c(Cc3cccc(Cl)c3)[nH]nc12
OpenEye OEToolkits 2.0.7	CNc1c2c(c([nH]n2)Cc3cccc(c3)Cl)nc(n1)Cl

Name:

5-chloranyl-3-[(3-chlorophenyl)methyl]-~{N}-methyl-2~{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).