BioLiP

PDB

BioLiP

PDB CCD ID:

P94

Number of entries in BioLiP:

Chemical formula:

C19 H18 N4

InChI:

InChI=1S/C19H18N4/c20-12-15-3-1-14(2-4-15)9-10-22-13-16-5-6-17-7-8-19(21)23-18(17)11-16/h1-8,11,22H,9-10,13H2,(H2,21,23)

InChIKey:

CDHZAJGZCBJOTB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(ccc1CCNCc2ccc3ccc(nc3c2)N)C#N
ACDLabs 12.01	N#Cc3ccc(CCNCc1cc2c(cc1)ccc(N)n2)cc3
CACTVS 3.385	Nc1ccc2ccc(CNCCc3ccc(cc3)C#N)cc2n1

Name:

4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)benzonitrile

ChEMBL:

CHEMBL4062164

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).