BioLiP

PDB

BioLiP

PDB CCD ID:

MSB

Number of entries in BioLiP:

Chemical formula:

C7 H8 O3 S

InChI:

InChI=1S/C7H8O3S/c1-10-6-2-4-7(5-3-6)11(8)9/h2-5,11H,1H3

InChIKey:

XUNSZADDFLWFOL-UHFFFAOYSA-N

SMILES:

Software	SMILES
	ether
OpenEye OEToolkits 1.5.0	COc1ccc(cc1)S(=O)=O
CACTVS 3.341	COc1ccc(cc1)[SH](=O)=O

Name:

1-METHYLOXY-4-SULFONE-BENZENE

ZINC:

ZINC000150339282

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).