BioLiP

PDB

BioLiP

PDB CCD ID:

8EY

Number of entries in BioLiP:

Chemical formula:

C20 H20 N4 O

InChI:

InChI=1S/C20H20N4O/c1-13-5-20(22)24-19-9-14(3-4-18(13)19)12-25-17-7-15(10-21)6-16(8-17)11-23-2/h3-9,23H,11-12H2,1-2H3,(H2,22,24)

InChIKey:

NLOWGCVMDAJXMN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNCc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N
OpenEye OEToolkits 2.0.6	Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)CNC)N
ACDLabs 12.01	c1(cc(CNC)cc(c1)OCc2cc3nc(cc(C)c3cc2)N)C#N

Name:

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

ChEMBL:

CHEMBL4079543

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).