BioLiP

PDB

BioLiP

PDB CCD ID:

OLW

Number of entries in BioLiP:

Chemical formula:

C17 H16 N6

InChI:

InChI=1S/C17H16N6/c18-11-14-2-1-3-15(10-14)12-19-6-4-16-5-7-21-17(22-16)23-9-8-20-13-23/h1-3,5,7-10,13,19H,4,6,12H2

InChIKey:

ODSRQJVZWSSZFG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)C#N)CNCCc2ccnc(n2)n3ccnc3
CACTVS 3.385	N#Cc1cccc(CNCCc2ccnc(n2)n3ccnc3)c1
ACDLabs 12.01	N#Cc1cccc(c1)CNCCc2nc(ncc2)n3ccnc3

Name:

3-[({2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}amino)methyl]benzonitrile;
2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-N-(3-cyanobenzyl)ethan-1-amine

ChEMBL:

CHEMBL3547101

ZINC:

ZINC000263620828

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).