BioLiP

PDB

BioLiP

PDB CCD ID:

A1ATV

Number of entries in BioLiP:

Chemical formula:

C15 H16 F N O5 S

InChI:

InChI=1S/C15H16FNO5S/c1-11(18)17-13-4-2-12(3-5-13)10-21-14-6-8-15(9-7-14)22-23(16,19)20/h2-9,19-20H,10H2,1H3,(H,17,18)

InChIKey:

MWDPOQXLINTELH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)Nc1ccc(cc1)COc2ccc(cc2)OS(O)(O)F
CACTVS 3.385	CC(=O)Nc1ccc(COc2ccc(O[S](O)(O)F)cc2)cc1
ACDLabs 12.01	OS(F)(O)Oc1ccc(cc1)OCc1ccc(NC(C)=O)cc1

Name:

N-{4-[(4-{[fluorodi(hydroxy)-lambda~4~-sulfanyl]oxy}phenoxy)methyl]phenyl}acetamide

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).