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BioLiP

PDB CCD ID: 18U
Number of entries in BioLiP: 1
Chemical formula: C13 H11 N O6 S2
InChI: InChI=1S/C13H11NO6S2/c15-12(16)9-3-1-8(2-4-9)7-14-22(19,20)10-5-6-21-11(10)13(17)18/h1-6,14H,7H2,(H,15,16)(H,17,18)
InChIKey: BOCCCOLXVOSQOY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1CNS(=O)(=O)c2ccsc2C(=O)O)C(=O)O
ACDLabs 12.01O=S(=O)(c1c(scc1)C(=O)O)NCc2ccc(C(=O)O)cc2
CACTVS 3.370OC(=O)c1ccc(CN[S](=O)(=O)c2ccsc2C(O)=O)cc1
Name:3-[(4-carboxybenzyl)sulfamoyl]thiophene-2-carboxylic acid
ChEMBL: CHEMBL3287788
ZINC: ZINC000098207931
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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