BioLiP

PDB

BioLiP

PDB CCD ID:

A1D8E

Number of entries in BioLiP:

Chemical formula:

C20 H13 F6 N3 O2 S

InChI:

InChI=1S/C20H13F6N3O2S/c1-18(10-28,11-31-16-8-12(9-27)2-7-15(16)19(21,22)23)29-17(30)13-3-5-14(6-4-13)32-20(24,25)26/h2-8H,11H2,1H3,(H,29,30)/t18-/m0/s1

InChIKey:

WTERNLDOAPYGJD-SFHVURJKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C](COc1cc(ccc1C(F)(F)F)C#N)(NC(=O)c2ccc(SC(F)(F)F)cc2)C#N
CACTVS 3.385	C[C@](COc1cc(ccc1C(F)(F)F)C#N)(NC(=O)c2ccc(SC(F)(F)F)cc2)C#N
OpenEye OEToolkits 2.0.7	CC(COc1cc(ccc1C(F)(F)F)C#N)(C#N)NC(=O)c2ccc(cc2)SC(F)(F)F
OpenEye OEToolkits 2.0.7	C[C@@](COc1cc(ccc1C(F)(F)F)C#N)(C#N)NC(=O)c2ccc(cc2)SC(F)(F)F

Name:

~{N}-[(2~{S})-2-cyano-1-[5-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide;
monepantel

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).