BioLiP

PDB

BioLiP

PDB CCD ID:

OWQ

Number of entries in BioLiP:

Chemical formula:

C20 H20 N8 O

InChI:

InChI=1S/C20H20N8O/c1-29-17-4-2-16(3-5-17)28-19-18(25-26-28)12-22-20(24-19)23-14-8-11-27(13-14)15-6-9-21-10-7-15/h2-7,9-10,12,14H,8,11,13H2,1H3,(H,22,23,24)/t14-/m1/s1

InChIKey:

GDSSVNNRCKMPPZ-CQSZACIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)n2c3c(cnc(n3)N[C@@H]4CCN(C4)c5ccncc5)nn2
CACTVS 3.385	COc1ccc(cc1)n2nnc3cnc(N[CH]4CCN(C4)c5ccncc5)nc23
CACTVS 3.385	COc1ccc(cc1)n2nnc3cnc(N[C@@H]4CCN(C4)c5ccncc5)nc23
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)n2c3c(cnc(n3)NC4CCN(C4)c5ccncc5)nn2

Name:

3-(4-methoxyphenyl)-~{N}-[(3~{R})-1-pyridin-4-ylpyrrolidin-3-yl]-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine

ChEMBL:

CHEMBL4755149

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).