BioLiP

PDB

BioLiP

PDB CCD ID:

Y0P

Number of entries in BioLiP:

Chemical formula:

C15 H13 F2 N O7 S2

InChI:

InChI=1S/C15H13F2NO7S2/c1-23-11-7-9(16)6-10(8-11)18-27(21,22)13-3-2-12(26(17,19)20)14-15(13)25-5-4-24-14/h2-3,6-8,18H,4-5H2,1H3

InChIKey:

MREMOMGGDIQWNC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Fc1cc(cc(OC)c1)NS(=O)(=O)c1ccc(c2OCCOc12)S(F)(=O)=O
CACTVS 3.385	COc1cc(F)cc(N[S](=O)(=O)c2ccc(c3OCCOc23)[S](F)(=O)=O)c1
OpenEye OEToolkits 2.0.7	COc1cc(cc(c1)F)NS(=O)(=O)c2ccc(c3c2OCCO3)S(=O)(=O)F

Name:

8-[bis(oxidanyl)-$l^{3}-sulfanyl]-~{N}-(3-fluoranyl-5-methoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide

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).