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BioLiP

PDB CCD ID: SKU
Number of entries in BioLiP: 2
Chemical formula: C18 H14 Cl N O7 S3
InChI: InChI=1S/C18H14ClNO7S3/c1-27-18(21)17-15(10-16(28-17)11-5-7-12(19)8-6-11)20-29(22,23)13-3-2-4-14(9-13)30(24,25)26/h2-10,20H,1H3,(H,24,25,26)
InChIKey: MDEJRDZUPXQYRK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC(=O)c1c(cc(s1)c2ccc(cc2)Cl)NS(=O)(=O)c3cccc(c3)S(=O)(=O)O
CACTVS 3.385COC(=O)c1sc(cc1N[S](=O)(=O)c2cccc(c2)[S](O)(=O)=O)c3ccc(Cl)cc3
Name:3-[[5-(4-chlorophenyl)-2-methoxycarbonyl-thiophen-3-yl]sulfamoyl]benzenesulfonic 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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