BioLiP

PDB

BioLiP

PDB CCD ID:

IF2

Number of entries in BioLiP:

Chemical formula:

C18 H22 N6

InChI:

InChI=1S/C18H22N6/c1-13-14(20-16-8-4-3-7-15(16)19-13)9-10-17-21-18(22-23(17)2)24-11-5-6-12-24/h3-4,7-8H,5-6,9-12H2,1-2H3

InChIKey:

ZUAIWYADJGPJRY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1nc(nc1CCc2nc3ccccc3nc2C)N4CCCC4
OpenEye OEToolkits 2.0.7	Cc1c(nc2ccccc2n1)CCc3nc(nn3C)N4CCCC4
ACDLabs 12.01	Cn1nc(nc1CCc1nc2ccccc2nc1C)N1CCCC1

Name:

2-methyl-3-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}quinoxaline

ChEMBL:

CHEMBL3940291

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).