BioLiP

PDB

BioLiP

PDB CCD ID:

7LK

Number of entries in BioLiP:

Chemical formula:

C19 H19 N5

InChI:

InChI=1S/C19H19N5/c1-23-18(12-17-15(13-20)6-7-22-19(17)23)14-2-4-16(5-3-14)24-10-8-21-9-11-24/h2-7,12,21H,8-11H2,1H3

InChIKey:

UAVOZSIHGYSYEZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cn1c(cc2c1nccc2C#N)c3ccc(cc3)N4CCNCC4
CACTVS 3.385	Cn1c(cc2c(ccnc12)C#N)c3ccc(cc3)N4CCNCC4
ACDLabs 12.01	c1cnc2c(c1C#N)cc(n2C)c3ccc(cc3)N4CCNCC4

Name:

1-methyl-2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile

ChEMBL:

CHEMBL4094627

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).