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BioLiP

PDB CCD ID: 7WL
Number of entries in BioLiP: 1
Chemical formula: C21 H18 F3 N O4 S3
InChI: InChI=1S/C21H18F3NO4S3/c1-2-29-17-9-8-15(21(22,23)24)12-14(17)13-31-18-10-11-30-19(18)20(26)25-32(27,28)16-6-4-3-5-7-16/h3-12H,2,13H2,1H3,(H,25,26)
InChIKey: AKXBLDKCMACKRY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOc1ccc(cc1CSc2ccsc2C(=O)NS(=O)(=O)c3ccccc3)C(F)(F)F
CACTVS 3.385CCOc1ccc(cc1CSc2ccsc2C(=O)N[S](=O)(=O)c3ccccc3)C(F)(F)F
Name:3-{[2-Ethoxy-5-(trifluoromethyl)benzyl]sulfanyl}-N-(phenylsulfonyl)thiophene-2-carboxamide
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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