BioLiP

PDB

BioLiP

PDB CCD ID:

A1LVX

Number of entries in BioLiP:

Chemical formula:

C23 H22 F7 I N2 O4 S

InChI:

InChI=1S/C23H22F7IN2O4S/c1-12-10-13(21(24,22(25,26)27)23(28,29)30)8-9-16(12)32-18(34)14-6-5-7-15(31)17(14)19(35)33-20(2,3)11-38(4,36)37/h5-10H,11H2,1-4H3,(H,32,34)(H,33,35)

InChIKey:

ZGNITFSDLCMLGI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(ccc1NC(=O)c2cccc(c2C(=O)NC(C)(C)CS(=O)(=O)C)I)C(C(F)(F)F)(C(F)(F)F)F
CACTVS 3.385	Cc1cc(ccc1NC(=O)c2cccc(I)c2C(=O)NC(C)(C)C[S](C)(=O)=O)C(F)(C(F)(F)F)C(F)(F)F

Name:

Flubendiamide;
N1-[4-[1,1,1,2,3,3,3-heptakis(fluoranyl)propan-2-yl]-2-methyl-phenyl]-3-iodanyl-N2-(2-methyl-1-methylsulfonyl-propan-2-yl)benzene-1,2-dicarboxamide

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).