BioLiP

PDB

BioLiP

PDB CCD ID:

7GK

Number of entries in BioLiP:

Chemical formula:

C18 H17 N5

InChI:

InChI=1S/C18H17N5/c19-12-14-5-6-21-18-16(14)11-17(22-18)13-1-3-15(4-2-13)23-9-7-20-8-10-23/h1-6,11,20H,7-10H2,(H,21,22)

InChIKey:

NVTWXXPKCOGVMK-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C1N(CCNC1)c2ccc(cc2)c4cc3c(nccc3C#N)n4
CACTVS 3.385	N#Cc1ccnc2[nH]c(cc12)c3ccc(cc3)N4CCNCC4
OpenEye OEToolkits 2.0.6	c1cc(ccc1c2cc3c(ccnc3[nH]2)C#N)N4CCNCC4

Name:

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

ChEMBL:

CHEMBL4074103

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).