BioLiP

PDB

BioLiP

PDB CCD ID:

ER7

Number of entries in BioLiP:

Chemical formula:

C14 H11 F N4 O

InChI:

InChI=1S/C14H11FN4O/c1-8-12(9(2)20)13(10-4-3-5-11(15)6-10)19-14(18-8)16-7-17-19/h3-7H,1-2H3

InChIKey:

VMZVIJOZARWDNG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1c(c(n2c(n1)ncn2)c3cccc(c3)F)C(=O)C
ACDLabs 12.01	n1c3n(nc1)c(c2cc(ccc2)F)c(c(C)n3)C(C)=O
CACTVS 3.385	CC(=O)c1c(C)nc2ncnn2c1c3cccc(F)c3

Name:

1-[7-(3-fluorophenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethan-1-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).