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BioLiP

PDB CCD ID: 1A8
Number of entries in BioLiP: 1
Chemical formula: C17 H17 N3 O4 S3
InChI: InChI=1S/C17H17N3O4S3/c1-2-4-15(21)18-12-7-11(14-10-26-17(22)19-14)8-13(9-12)20-27(23,24)16-5-3-6-25-16/h3,5-10,20H,2,4H2,1H3,(H,18,21)(H,19,22)
InChIKey: KWWYOIOTRAVAHK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCC(=O)Nc1cc(cc(c1)NS(=O)(=O)c2cccs2)C3=CSC(=O)N3
ACDLabs 12.01O=C3SC=C(c2cc(NS(=O)(=O)c1sccc1)cc(NC(=O)CCC)c2)N3
CACTVS 3.370CCCC(=O)Nc1cc(N[S](=O)(=O)c2sccc2)cc(c1)C3=CSC(=O)N3
Name:N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}butanamide
ChEMBL: CHEMBL2349462
ZINC: ZINC000095601533
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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