BioLiP

PDB

BioLiP

PDB CCD ID:

V1F

Number of entries in BioLiP:

Chemical formula:

C21 H19 F3 N2 O4 S2

InChI:

InChI=1S/C21H19F3N2O4S2/c22-16-17(23)21(31(27,28)12-11-14-7-3-1-4-8-14)19(18(24)20(16)32(25,29)30)26-13-15-9-5-2-6-10-15/h1-10,26H,11-13H2,(H2,25,29,30)

InChIKey:

IMGFYVAVEMQCNT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc(cc1)CCS(=O)(=O)c2c(c(c(c(c2F)F)S(=O)(=O)N)F)NCc3ccccc3
CACTVS 3.385	N[S](=O)(=O)c1c(F)c(F)c(c(NCc2ccccc2)c1F)[S](=O)(=O)CCc3ccccc3
ACDLabs 12.01	O=S(=O)(c2c(F)c(F)c(c(F)c2NCc1ccccc1)S(=O)(=O)N)CCc3ccccc3

Name:

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

ZINC:

ZINC000209031236

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).