BioLiP

PDB

BioLiP

PDB CCD ID:

A1BGN

Number of entries in BioLiP:

Chemical formula:

C16 H20 N8 O2

InChI:

InChI=1S/C16H20N8O2/c1-11-7-14(24-15(20-11)18-10-19-24)26-9-12-8-13(25-2)22-16(21-12)23-5-3-17-4-6-23/h7-8,10,17H,3-6,9H2,1-2H3

InChIKey:

CGSRTOYWSPEOSW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1cc(n2c(n1)ncn2)OCc3cc(nc(n3)N4CCNCC4)OC
CACTVS 3.385	COc1cc(COc2cc(C)nc3ncnn23)nc(n1)N4CCNCC4
ACDLabs 14.52	COc1cc(nc(n1)N1CCNCC1)COc1cc(C)nc2ncnn12

Name:

(8S)-7-{[6-methoxy-2-(piperazin-1-yl)pyrimidin-4-yl]methoxy}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine

ChEMBL:

CHEMBL5607859

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).