BioLiP

PDB

BioLiP

PDB CCD ID:

KZL

Number of entries in BioLiP:

Chemical formula:

C18 H24 N8 O3

InChI:

InChI=1S/C18H24N8O3/c1-18(2,8-19)24-17-23-15(13(14(20)27)16-25-21-9-26(16)17)22-10-5-11(28-3)7-12(6-10)29-4/h5-7,9,22H,8,19H2,1-4H3,(H2,20,27)(H,23,24)

InChIKey:

AEEITZXNPLOKQJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CC(C)(CN)Nc1nc(c(c2n1cnn2)C(=O)N)Nc3cc(cc(c3)OC)OC
CACTVS 3.352	COc1cc(Nc2nc(NC(C)(C)CN)n3cnnc3c2C(N)=O)cc(OC)c1

Name:

5-[(2-amino-1,1-dimethylethyl)amino]-7-[(3,5-dimethoxyphenyl)amino][1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide

ZINC:

ZINC000058660900

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).