BioLiP

PDB

BioLiP

PDB CCD ID:

NU8

Number of entries in BioLiP:

Chemical formula:

C20 H15 F3 N4 O5 S

InChI:

InChI=1S/C20H15F3N4O5S/c1-31-16-8-12(9-25-19(16)32-2)27-20(28)26(10-13-14(22)6-11(21)7-15(13)23)18-17(33(27,29)30)4-3-5-24-18/h3-9H,10H2,1-2H3

InChIKey:

SUQZCEUKWPKXEE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(cnc1OC)N2C(=O)N(Cc3c(F)cc(F)cc3F)c4ncccc4[S]2(=O)=O
OpenEye OEToolkits 2.0.7	COc1cc(cnc1OC)N2C(=O)N(c3c(cccn3)S2(=O)=O)Cc4c(cc(cc4F)F)F

Name:

2-(5,6-dimethoxypyridin-3-yl)-1,1-bis(oxidanylidene)-4-[[2,4,6-tris(fluoranyl)phenyl]methyl]pyrido[2,3-e][1,2,4]thiadiazin-3-one

ChEMBL:

CHEMBL3740099

ZINC:

ZINC000141996744

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).