BioLiP

PDB

BioLiP

PDB CCD ID:

IKO

Number of entries in BioLiP:

Chemical formula:

C16 H22 N8

InChI:

InChI=1S/C16H22N8/c1-10-9-17-11(2)15-18-13(20-24(10)15)7-8-14-19-16(21-23(14)4)22(3)12-5-6-12/h9,12H,5-8H2,1-4H3

InChIKey:

HJUCVPLGWMJKKL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CN(c1nc(CCc2nc3c(C)ncc(C)n3n2)n(C)n1)C1CC1
OpenEye OEToolkits 2.0.7	Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N(C)C4CC4)C
CACTVS 3.385	Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N(C)C4CC4

Name:

N-cyclopropyl-5-{2-[(4S)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl]ethyl}-N,1-dimethyl-1H-1,2,4-triazol-3-amine

ChEMBL:

CHEMBL3891571

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).