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BioLiP

PDB CCD ID: KPC
Number of entries in BioLiP: 7
Chemical formula: C5 H10 O4 S2
InChI: InChI=1S/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)
InChIKey: CRNXHFXAXBWIRH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)CSCCS(=O)(=O)O
CACTVS 3.341CC(=O)CSCC[S](O)(=O)=O
ACDLabs 10.04O=S(=O)(O)CCSCC(=O)C
Name:(2-[2-KETOPROPYLTHIO]ETHANESULFONATE
DrugBank: DB03163
ZINC: ZINC000001532281
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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