BioLiP

PDB

BioLiP

PDB CCD ID:

A3H

Number of entries in BioLiP:

Chemical formula:

C19 H16 N6

InChI:

InChI=1S/C19H16N6/c1-12-4-3-5-13(8-12)15-9-17(22-16-6-7-25(2)24-16)23-19-18(15)14(10-20)11-21-19/h3-9,11H,1-2H3,(H2,21,22,23,24)

InChIKey:

IQBHNQCIUDQGPV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1ccc(Nc2cc(c3cccc(C)c3)c4c([nH]cc4C#N)n2)n1
OpenEye OEToolkits 2.0.6	Cc1cccc(c1)c2cc(nc3c2c(c[nH]3)C#N)Nc4ccn(n4)C

Name:

4-(3-methylphenyl)-6-[(1-methylpyrazol-3-yl)amino]-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile

ChEMBL:

CHEMBL3969077

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).