BioLiP

PDB

BioLiP

PDB CCD ID:

P99

Number of entries in BioLiP:

Chemical formula:

C16 H16 F2 N2 O4 S2

InChI:

InChI=1S/C16H16F2N2O4S2/c17-13-8-11(9-14(18)16(13)24-10-15(19)21)25-7-6-20-26(22,23)12-4-2-1-3-5-12/h1-5,8-9,20H,6-7,10H2,(H2,19,21)

InChIKey:

GTACSIONMHMRPD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	NC(=O)COc1c(F)cc(SCCN[S](=O)(=O)c2ccccc2)cc1F
ACDLabs 12.01	O=S(=O)(c1ccccc1)NCCSc2cc(F)c(OCC(=O)N)c(F)c2
OpenEye OEToolkits 1.7.0	c1ccc(cc1)S(=O)(=O)NCCSc2cc(c(c(c2)F)OCC(=O)N)F

Name:

2-[2,6-difluoro-4-({2-[(phenylsulfonyl)amino]ethyl}sulfanyl)phenoxy]acetamide;
2-[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]acetamide

ChEMBL:

CHEMBL1097940

ZINC:

ZINC000002541692

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).