BioLiP

PDB

BioLiP

PDB CCD ID:

3X7

Number of entries in BioLiP:

Chemical formula:

C23 H21 N5

InChI:

InChI=1S/C23H21N5/c24-12-19-11-20-21-10-18(13-26-23(21)27-22(20)14-25-19)17-6-4-16(5-7-17)15-28-8-2-1-3-9-28/h4-7,10-11,13-14H,1-3,8-9,15H2,(H,26,27)

InChIKey:

PPYHOOZGDDPLKM-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N#Cc5ncc2c(c1cc(cnc1n2)c3ccc(cc3)CN4CCCCC4)c5
CACTVS 3.385	N#Cc1cc2c([nH]c3ncc(cc23)c4ccc(CN5CCCCC5)cc4)cn1
OpenEye OEToolkits 1.7.6	c1cc(ccc1CN2CCCCC2)c3cc4c5cc(ncc5[nH]c4nc3)C#N

Name:

3-[4-(piperidin-1-ylmethyl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile

ChEMBL:

CHEMBL3582201

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).