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BioLiP

PDB CCD ID: 84Z
Number of entries in BioLiP: 7
Chemical formula: C14 H12 Cl N O6 S2
InChI: InChI=1S/C14H12ClNO6S2/c1-22-14(17)10-7-13(24(16,20)21)11(15)8-12(10)23(18,19)9-5-3-2-4-6-9/h2-8H,1H3,(H2,16,20,21)
InChIKey: IGXGTYUIRLTUTM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC(=O)c1cc(c(cc1S(=O)(=O)c2ccccc2)Cl)S(=O)(=O)N
CACTVS 3.385COC(=O)c1cc(c(Cl)cc1[S](=O)(=O)c2ccccc2)[S](N)(=O)=O
Name:methyl 4-chloranyl-2-(phenylsulfonyl)-5-sulfamoyl-benzoate
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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