BioLiP

PDB

BioLiP

PDB CCD ID:

JIP

Number of entries in BioLiP:

Chemical formula:

C18 H20 N8

InChI:

InChI=1S/C18H20N8/c1-12-10-19-13(2)17-20-15(22-26(12)17)11-24(3)18-21-16(23-25(18)4)14-8-6-5-7-9-14/h5-10H,11H2,1-4H3

InChIKey:

MWWCLUMIQIEDRW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(Cc1nn2c(C)cnc(C)c2n1)c3nc(nn3C)c4ccccc4
OpenEye OEToolkits 2.0.7	Cc1cnc(c2n1nc(n2)CN(C)c3nc(nn3C)c4ccccc4)C
ACDLabs 12.01	Cn1nc(nc1N(C)Cc1nc2c(C)ncc(C)n2n1)c1ccccc1

Name:

N-{[(4R)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl}-N,1-dimethyl-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).