BioLiP

PDB

BioLiP

PDB CCD ID:

W80

Number of entries in BioLiP:

Chemical formula:

C21 H24 N4

InChI:

InChI=1S/C21H24N4/c1-15-9-20(25-21(22)10-15)8-5-17-11-19(14-24-13-17)18-6-3-16(4-7-18)12-23-2/h3-4,6-7,9-11,13-14,23H,5,8,12H2,1-2H3,(H2,22,25)

InChIKey:

DWEUCJPXVJGNQN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNCc1ccc(cc1)c2cncc(CCc3cc(C)cc(N)n3)c2
OpenEye OEToolkits 2.0.6	Cc1cc(nc(c1)N)CCc2cc(cnc2)c3ccc(cc3)CNC
ACDLabs 12.01	Nc1nc(cc(c1)C)CCc2cc(cnc2)c3ccc(CNC)cc3

Name:

4-methyl-6-[2-(5-{4-[(methylamino)methyl]phenyl}pyridin-3-yl)ethyl]pyridin-2-amine

ChEMBL:

CHEMBL4084332

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).