BioLiP

PDB

BioLiP

PDB CCD ID:

IOZ

Number of entries in BioLiP:

Chemical formula:

C16 H22 N8

InChI:

InChI=1S/C16H22N8/c1-11-10-17-12(2)15-18-13(21-24(11)15)6-7-14-19-16(22(3)20-14)23-8-4-5-9-23/h10H,4-9H2,1-3H3

InChIKey:

MFSAVONGMFLUNG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cnc(c2n1nc(n2)CCc3nc(n(n3)C)N4CCCC4)C
CACTVS 3.385	Cn1nc(CCc2nn3c(C)cnc(C)c3n2)nc1N4CCCC4
ACDLabs 12.01	Cn1nc(CCc2nc3c(C)ncc(C)n3n2)nc1N1CCCC1

Name:

(4S)-5,8-dimethyl-2-{2-[1-methyl-5-(pyrrolidin-1-yl)-1H-1,2,4-triazol-3-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrazine

ChEMBL:

CHEMBL3931252

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).