BioLiP

PDB

BioLiP

PDB CCD ID:

5U1

Number of entries in BioLiP:

Chemical formula:

C9 H14 N5 O

InChI:

InChI=1S/C9H13N5O/c1-5(2)15-7-6(3)4-14-9(11-7)12-8(10)13-14/h4-5H,1-3H3,(H2,10,13)/p+1

InChIKey:

FTYINYVODPUDCY-UHFFFAOYSA-O

SMILES:

Software	SMILES
ACDLabs 12.01	n1c(OC(C)C)c(c[n+]2nc(N)nc12)C
CACTVS 3.385	CC(C)Oc1nc2[nH]c(N)n[n+]2cc1C
OpenEye OEToolkits 1.7.6	Cc1c[n+]2c([nH]c(n2)N)nc1OC(C)C

Name:

2-amino-6-methyl-5-(propan-2-yloxy)-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium

ZINC:

ZINC000263620441

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).