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BioLiP Library

PDB CCD ID: 9YR
Number of entries in BioLiP: 3
Chemical formula: C6 H6 O5 S2
InChI: InChI=1S/C6H6O5S2/c1-11-6(7)5-4(2-3-12-5)13(8,9)10/h2-3H,1H3,(H,8,9,10)
InChIKey: AYKJLZKNHNYZON-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC(=O)c1c(ccs1)S(=O)(=O)O
CACTVS 3.385COC(=O)c1sccc1[S](O)(=O)=O
ACDLabs 12.01OS(=O)(=O)c1ccsc1C(=O)OC
Name:2-(methoxycarbonyl)thiophene-3-sulfonic acid
ZINC: ZINC000020220601
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)(download the PDF file).
  • 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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