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BioLiP

PDB CCD ID: OA0
Number of entries in BioLiP: 16
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:
SoftwareSMILES
CACTVS 3.385Oc1ccc2c(O[S](=O)(=O)c3cc(O)c(O)cc23)c1
OpenEye OEToolkits 2.0.7c1cc-2c(cc1O)OS(=O)(=O)c3c2cc(c(c3)O)O
ACDLabs 12.01Oc1ccc2c3cc(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, Peter L 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).

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