BioLiP

PDB

BioLiP

PDB CCD ID:

9OG

Number of entries in BioLiP:

Chemical formula:

C20 H20 N4

InChI:

InChI=1S/C20H20N4/c1-14-10-20(22)24-19-11-17(6-7-18(14)19)13-23-9-8-15-2-4-16(12-21)5-3-15/h2-7,10-11,23H,8-9,13H2,1H3,(H2,22,24)

InChIKey:

CNMLPDIDKJDXOA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1cc(nc2c1ccc(c2)CNCCc3ccc(cc3)C#N)N
ACDLabs 12.01	C(Cc1ccc(C#N)cc1)NCc2ccc3c(c2)nc(N)cc3C
CACTVS 3.385	Cc1cc(N)nc2cc(CNCCc3ccc(cc3)C#N)ccc12

Name:

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

ChEMBL:

CHEMBL4064297

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).