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BioLiP

PDB CCD ID: MSB
Number of entries in BioLiP: 2
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:
SoftwareSMILES
ether
OpenEye OEToolkits 1.5.0COc1ccc(cc1)S(=O)=O
CACTVS 3.341COc1ccc(cc1)[SH](=O)=O
Name:1-METHYLOXY-4-SULFONE-BENZENE
ZINC: ZINC000150339282
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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