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BioLiP

PDB CCD ID: 02B
Number of entries in BioLiP: 0
Chemical formula: C10 H14 O4 S
InChI: InChI=1S/C10H14O4S/c1-6-5-9(14-4)7(2)8(3)10(6)15(11,12)13/h5H,1-4H3,(H,11,12,13)
InChIKey: JDWREWOCOCHHOO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(O)c1c(c(c(OC)cc1C)C)C
CACTVS 3.370COc1cc(C)c(c(C)c1C)[S](O)(=O)=O
OpenEye OEToolkits 1.7.0Cc1cc(c(c(c1S(=O)(=O)O)C)C)OC
Name:4-methoxy-2,3,6-trimethylbenzenesulfonic acid
ZINC: ZINC000098207739
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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