BioLiP

PDB

BioLiP

PDB CCD ID:

5DT

Number of entries in BioLiP:

Chemical formula:

C21 H19 F3 N2 O2 S2

InChI:

InChI=1S/C21H19F3N2O2S2/c22-16-17(23)21(30(25,27)28)19(26-13-15-9-5-2-6-10-15)18(24)20(16)29-12-11-14-7-3-1-4-8-14/h1-10,26H,11-13H2,(H2,25,27,28)

InChIKey:

WZQASQFQJUZSSE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[S](=O)(=O)c1c(F)c(F)c(SCCc2ccccc2)c(F)c1NCc3ccccc3
OpenEye OEToolkits 1.9.2	c1ccc(cc1)CCSc2c(c(c(c(c2F)F)S(=O)(=O)N)NCc3ccccc3)F
ACDLabs 12.01	Fc1c(c(c(c(c1NCc2ccccc2)S(=O)(=O)N)F)F)SCCc3ccccc3

Name:

2-(benzylamino)-3,5,6-trifluoro-4-[(2-phenylethyl)sulfanyl]benzenesulfonamide

ZINC:

ZINC000208994812

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).