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BioLiP

PDB CCD ID: 1A4
Number of entries in BioLiP: 1
Chemical formula: C13 H10 N2 O3 S3
InChI: InChI=1S/C13H10N2O3S3/c16-13-14-11(8-20-13)9-3-1-4-10(7-9)15-21(17,18)12-5-2-6-19-12/h1-8,15H,(H,14,16)
InChIKey: PSOFLBHWUXTHTE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370O=C1NC(=CS1)c2cccc(N[S](=O)(=O)c3sccc3)c2
ACDLabs 12.01O=C3SC=C(c2cc(NS(=O)(=O)c1sccc1)ccc2)N3
OpenEye OEToolkits 1.7.6c1cc(cc(c1)NS(=O)(=O)c2cccs2)C3=CSC(=O)N3
Name:N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]thiophene-2-sulfonamide
ChEMBL: CHEMBL2349349
ZINC: ZINC000095605059

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)(download the PDF file).
  • 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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