BioLiP

PDB

BioLiP

PDB CCD ID:

YMO

Number of entries in BioLiP:

Chemical formula:

C21 H20 F N5 O

InChI:

InChI=1S/C21H20FN5O/c1-2-6-17-12-19(28)27-21(24-17)25-20(26-27)23-13-16-10-9-15(11-18(16)22)14-7-4-3-5-8-14/h3-5,7-12H,2,6,13H2,1H3,(H2,23,24,25,26)

InChIKey:

KXQLQLZELJLZEP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCC1=CC(=O)n2c(nc(n2)NCc3ccc(cc3F)c4ccccc4)N1
CACTVS 3.385	CCCC1=CC(=O)n2nc(NCc3ccc(cc3F)c4ccccc4)nc2N1
ACDLabs 12.01	Fc1cc(ccc1CNc1nc2NC(=CC(=O)n2n1)CCC)c1ccccc1

Name:

(8S)-2-{[(3-fluoro[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).