BioLiP

PDB

BioLiP

PDB CCD ID:

9OJ

Number of entries in BioLiP:

Chemical formula:

C21 H22 N4

InChI:

InChI=1S/C21H22N4/c1-14-9-16(3-5-18(14)12-22)7-8-24-13-17-4-6-19-15(2)10-21(23)25-20(19)11-17/h3-6,9-11,24H,7-8,13H2,1-2H3,(H2,23,25)

InChIKey:

GMHLRRHIOCDMQV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(CCNCc2ccc3c(C)cc(N)nc3c2)ccc1C#N
ACDLabs 12.01	N#Cc1c(C)cc(cc1)CCNCc2cc3c(cc2)c(cc(n3)N)C
OpenEye OEToolkits 2.0.6	Cc1cc(ccc1C#N)CCNCc2ccc3c(cc(nc3c2)N)C

Name:

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

ChEMBL:

CHEMBL4092027

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).