BioLiP

PDB

BioLiP

PDB CCD ID:

IKU

Number of entries in BioLiP:

Chemical formula:

C17 H24 N8

InChI:

InChI=1S/C17H24N8/c1-11-6-5-9-24(11)17-20-15(23(4)22-17)8-7-14-19-16-13(3)18-10-12(2)25(16)21-14/h10-11H,5-9H2,1-4H3

InChIKey:

QOZXHVLVJINRFE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1CCCN1c2nn(C)c(CCc3nn4c(C)cnc(C)c4n3)n2
ACDLabs 12.01	Cn1nc(nc1CCc1nc2c(C)ncc(C)n2n1)N1CCCC1C
OpenEye OEToolkits 2.0.7	Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CCC[C@@H]4C)C
CACTVS 3.385	C[C@H]1CCCN1c2nn(C)c(CCc3nn4c(C)cnc(C)c4n3)n2
OpenEye OEToolkits 2.0.7	Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CCCC4C)C

Name:

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

ChEMBL:

CHEMBL3932717

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).