BioLiP

PDB

BioLiP

PDB CCD ID:

43C

Number of entries in BioLiP:

Chemical formula:

C21 H18 N6

InChI:

InChI=1S/C21H18N6/c1-16-14-27(25-24-16)12-11-26-15-23-20(18-5-3-2-4-6-18)21(26)19-9-7-17(13-22)8-10-19/h2-10,14-15H,11-12H2,1H3

InChIKey:

OAPIWVHFYSEARE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cn(CCn2cnc(c3ccccc3)c2c4ccc(cc4)C#N)nn1
ACDLabs 12.01	N#Cc1ccc(cc1)c3n(cnc3c2ccccc2)CCn4nnc(c4)C
OpenEye OEToolkits 1.9.2	Cc1cn(nn1)CCn2cnc(c2c3ccc(cc3)C#N)c4ccccc4

Name:

4-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile

ChEMBL:

CHEMBL3415176

ZINC:

ZINC000065410133

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).