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BioLiP

PDB CCD ID: ZSC
Number of entries in BioLiP: 0
Chemical formula: C10 H11 N O6 S
InChI: InChI=1S/C10H11NO6S/c1-11(18(2,16)17)8-4-6(9(12)13)3-7(5-8)10(14)15/h3-5H,1-2H3,(H,12,13)(H,14,15)
InChIKey: AQLCCKNBQHJPIB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(N(c1cc(cc(c1)C(=O)O)C(=O)O)C)C
OpenEye OEToolkits 1.7.6CN(c1cc(cc(c1)C(=O)O)C(=O)O)S(=O)(=O)C
CACTVS 3.370CN(c1cc(cc(c1)C(O)=O)C(O)=O)[S](C)(=O)=O
Name:5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxylic 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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