BioLiP

PDB

BioLiP

PDB CCD ID:

BYV

Number of entries in BioLiP:

Chemical formula:

C19 H24 N4

InChI:

InChI=1S/C19H24N4/c1-14-8-18(23-19(21)9-14)6-5-16-10-15(4-3-7-22-2)11-17(12-16)13-20/h8-12,22H,3-7H2,1-2H3,(H2,21,23)

InChIKey:

ZTTVVSIEPMOZBM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2)C#N)CCCNC
ACDLabs 12.01	N#Cc1cc(CCCNC)cc(c1)CCc2nc(N)cc(c2)C
CACTVS 3.385	CNCCCc1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N

Name:

3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-5-[3-(methylamino)propyl]benzonitrile

ChEMBL:

CHEMBL4086997

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).