BioLiP

PDB

BioLiP

PDB CCD ID:

JF8

Number of entries in BioLiP:

Chemical formula:

C12 H9 N5

InChI:

InChI=1S/C12H9N5/c13-6-9-11(16-17-12(9)14)8-2-1-7-3-4-15-10(7)5-8/h1-5,15H,(H3,14,16,17)

InChIKey:

ALVYLOVBZSBJDI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1[nH]nc(c2ccc3cc[nH]c3c2)c1C#N
OpenEye OEToolkits 2.0.7	c1cc(cc2c1cc[nH]2)c3c(c([nH]n3)N)C#N

Name:

5-azanyl-3-(1~{H}-indol-6-yl)-1~{H}-pyrazole-4-carbonitrile

ChEMBL:

CHEMBL4548872

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).