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BioLiP

PDB CCD ID: 5UM
Number of entries in BioLiP: 1
Chemical formula: C12 H11 F N2 O3 S2
InChI: InChI=1S/C12H11FN2O3S2/c13-10-7-9(20(14,17)18)3-4-11(10)15-12(16)6-8-2-1-5-19-8/h1-5,7H,6H2,(H,15,16)(H2,14,17,18)
InChIKey: XAKMDYVUOKFDSL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370N[S](=O)(=O)c1ccc(NC(=O)Cc2sccc2)c(F)c1
ACDLabs 12.01O=C(Nc1ccc(cc1F)S(=O)(=O)N)Cc2sccc2
OpenEye OEToolkits 1.7.0c1cc(sc1)CC(=O)Nc2ccc(cc2F)S(=O)(=O)N
Name:N-(2-fluoro-4-sulfamoylphenyl)-2-(thiophen-2-yl)acetamide
ChEMBL: CHEMBL574246
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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