BioLiP

PDB

BioLiP

PDB CCD ID:

41Z

Number of entries in BioLiP:

Chemical formula:

C20 H21 N3 O

InChI:

InChI=1S/C20H21N3O/c1-12-6-4-7-13(2)17(12)11-22-18-10-14(3)23-19-15(18)8-5-9-16(19)20(21)24/h4-10H,11H2,1-3H3,(H2,21,24)(H,22,23)

InChIKey:

QTUZZGDVIHVSHA-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(c1cccc2c(cc(nc12)C)NCc3c(cccc3C)C)N
OpenEye OEToolkits 1.9.2	Cc1cccc(c1CNc2cc(nc3c2cccc3C(=O)N)C)C
CACTVS 3.385	Cc1cc(NCc2c(C)cccc2C)c3cccc(C(N)=O)c3n1

Name:

4-[(2,6-dimethylbenzyl)amino]-2-methylquinoline-8-carboxamide

ChEMBL:

CHEMBL3604701

ZINC:

ZINC000263620952

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).