BioLiP

PDB

BioLiP

PDB CCD ID:

KFX

Number of entries in BioLiP:

Chemical formula:

C17 H18 N8

InChI:

InChI=1S/C17H18N8/c1-11-9-18-12(2)16-20-14(22-25(11)16)10-19-17-21-15(23-24(17)3)13-7-5-4-6-8-13/h4-9H,10H2,1-3H3,(H,19,21,23)

InChIKey:

YMGBFIKWDMVLQQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cn1nc(nc1NCc1nc2c(C)ncc(C)n2n1)c1ccccc1
OpenEye OEToolkits 2.0.7	Cc1cnc(c2n1nc(n2)CNc3nc(nn3C)c4ccccc4)C
CACTVS 3.385	Cn1nc(nc1NCc2nn3c(C)cnc(C)c3n2)c4ccccc4

Name:

N-{[(4R)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl}-1-methyl-3-phenyl-1H-1,2,4-triazol-5-amine

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).