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BioLiP

PDB CCD ID: R67
Number of entries in BioLiP: 4
Chemical formula: C4 H6 O5 S
InChI: InChI=1S/C4H6O5S/c1-10(8,9)2-3(5)4(6)7/h2H2,1H3,(H,6,7)
InChIKey: KHOMRFGIBYBMCN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CS(CC(=O)C(O)=O)(=O)=O
CACTVS 3.385C[S](=O)(=O)CC(=O)C(O)=O
OpenEye OEToolkits 2.0.7CS(=O)(=O)CC(=O)C(=O)O
Name:3-(methylsulfonyl)-2-oxopropanoic acid
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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