BioLiP

PDB

BioLiP

PDB CCD ID:

8F7

Number of entries in BioLiP:

Chemical formula:

C21 H22 N4

InChI:

InChI=1S/C21H22N4/c1-14-7-21(23)25-20-11-15(5-6-19(14)20)3-4-16-8-17(12-22)10-18(9-16)13-24-2/h5-11,24H,3-4,13H2,1-2H3,(H2,23,25)

InChIKey:

RWCOIXDPXHFMEG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNCc1cc(CCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N
ACDLabs 12.01	N#Cc1cc(CNC)cc(c1)CCc2cc3c(cc2)c(cc(N)n3)C
OpenEye OEToolkits 2.0.6	Cc1cc(nc2c1ccc(c2)CCc3cc(cc(c3)C#N)CNC)N

Name:

3-[2-(2-amino-4-methylquinolin-7-yl)ethyl]-5-[(methylamino)methyl]benzonitrile

ChEMBL:

CHEMBL4117287

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).