BioLiP

PDB

BioLiP

PDB CCD ID:

OA0

Number of entries in BioLiP:

Chemical formula:

C12 H8 O6 S

InChI:

InChI=1S/C12H8O6S/c13-6-1-2-7-8-4-9(14)10(15)5-12(8)19(16,17)18-11(7)3-6/h1-5,13-15H

InChIKey:

XTOJDXLKTMASKC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1ccc2c(O[S](=O)(=O)c3cc(O)c(O)cc23)c1
OpenEye OEToolkits 2.0.7	c1cc-2c(cc1O)OS(=O)(=O)c3c2cc(c(c3)O)O
ACDLabs 12.01	Oc1ccc2c3cc(O)c(O)cc3S(=O)(=O)Oc2c1

Name:

(10aM)-3,8,9-trihydroxy-6H-6lambda~6~-dibenzo[c,e][1,2]oxathiine-6,6-dione

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).