BioLiP

PDB

BioLiP

PDB CCD ID:

GFO

Number of entries in BioLiP:

Chemical formula:

C25 H24 N6 O

InChI:

InChI=1S/C25H24N6O/c1-25(2,3)18-11-8-17(9-12-18)23-29-24-27-19(14-22(32)31(24)30-23)15-26-21-13-10-16-6-4-5-7-20(16)28-21/h4-13H,14-15H2,1-3H3,(H,26,28)

InChIKey:

TZHVTFCKNRQYBM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)c1ccc(cc1)c2nc3n(n2)C(=O)CC(=N3)CNc4ccc5ccccc5n4
CACTVS 3.385	CC(C)(C)c1ccc(cc1)c2nn3C(=O)CC(=Nc3n2)CNc4ccc5ccccc5n4

Name:

2-(4-tert-butylphenyl)-5-[(quinolin-2-ylamino)methyl]-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

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).