BioLiP

PDB

BioLiP

PDB CCD ID:

A1JQV

Number of entries in BioLiP:

Chemical formula:

C12 H7 F7 N4 O2 S

InChI:

InChI=1S/C12H7F7N4O2S/c13-5-3-6(14)9(16)10(8(5)15)26(24,25)22-1-2-23-7(4-22)20-21-11(23)12(17,18)19/h3H,1-2,4H2

InChIKey:

KHAIFZWUJWFGRC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(c(c(c(c1F)F)S(=O)(=O)N2CCn3c(nnc3C(F)(F)F)C2)F)F
CACTVS 3.385	Fc1cc(F)c(F)c(c1F)[S](=O)(=O)N2CCn3c(C2)nnc3C(F)(F)F

Name:

7-[2,3,5,6-tetrakis(fluoranyl)phenyl]sulfonyl-3-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazine

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).