BioLiP

PDB

BioLiP

PDB CCD ID:

YQZ

Number of entries in BioLiP:

Chemical formula:

C21 H21 N5 O

InChI:

InChI=1S/C21H21N5O/c1-2-6-18-13-19(27)26-21(23-18)24-20(25-26)22-14-15-9-11-17(12-10-15)16-7-4-3-5-8-16/h3-5,7-13H,2,6,14H2,1H3,(H2,22,23,24,25)

InChIKey:

LHRSTBCKWMKJQO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCC1=CC(=O)n2c(nc(n2)NCc3ccc(cc3)c4ccccc4)N1
ACDLabs 12.01	O=C1C=C(Nc2nc(nn12)NCc1ccc(cc1)c1ccccc1)CCC
CACTVS 3.385	CCCC1=CC(=O)n2nc(NCc3ccc(cc3)c4ccccc4)nc2N1

Name:

(8R)-2-{[([1,1'-biphenyl]-4-yl)methyl]amino}-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-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).