BioLiP

PDB

BioLiP

PDB CCD ID:

IOU

Number of entries in BioLiP:

Chemical formula:

C17 H24 N8

InChI:

InChI=1S/C17H24N8/c1-11-7-8-24(10-11)17-20-15(23(4)22-17)6-5-14-19-16-13(3)18-9-12(2)25(16)21-14/h9,11H,5-8,10H2,1-4H3

InChIKey:

ODLMWWMAGVZRPO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H]1CCN(C1)c2nn(C)c(CCc3nn4c(C)cnc(C)c4n3)n2
CACTVS 3.385	C[CH]1CCN(C1)c2nn(C)c(CCc3nn4c(C)cnc(C)c4n3)n2
OpenEye OEToolkits 2.0.7	Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CCC(C4)C)C
OpenEye OEToolkits 2.0.7	Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CC[C@@H](C4)C)C
ACDLabs 12.01	Cn1nc(nc1CCc1nc2c(C)ncc(C)n2n1)N1CC(C)CC1

Name:

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

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).