BioLiP

PDB

BioLiP

PDB CCD ID:

JEW

Number of entries in BioLiP:

Chemical formula:

C19 H15 N5

InChI:

InChI=1S/C19H15N5/c20-11-15-3-1-2-4-16(15)12-24-8-7-13-5-6-14(9-18(13)24)17-10-19(21)23-22-17/h1-10H,12H2,(H3,21,22,23)

InChIKey:

BIAUTOGYZPQBHF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccccc4C#N)c3c2
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)Cn2ccc3c2cc(cc3)c4cc([nH]n4)N)C#N

Name:

2-[[6-(5-azanyl-1~{H}-pyrazol-3-yl)indol-1-yl]methyl]benzenecarbonitrile

ChEMBL:

CHEMBL4531919

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).