BioLiP

PDB

BioLiP

PDB CCD ID:

IKB

Number of entries in BioLiP:

Chemical formula:

C17 H24 N8

InChI:

InChI=1S/C17H24N8/c1-12-11-18-13(2)16-19-14(21-25(12)16)7-8-15-20-17(22-23(15)3)24-9-5-4-6-10-24/h11H,4-10H2,1-3H3

InChIKey:

BBNSWWZHFDVDKN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N4CCCCC4
OpenEye OEToolkits 2.0.7	Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CCCCC4)C
ACDLabs 12.01	Cn1nc(nc1CCc1nc2c(C)ncc(C)n2n1)N1CCCCC1

Name:

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

ChEMBL:

CHEMBL3915989

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).