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BioLiP

PDB CCD ID: GJ5
Number of entries in BioLiP: 1
Chemical formula: C17 H19 F3 N2 O S
InChI: InChI=1S/C17H19F3N2OS/c1-11(2)9-15-22-14(10-24-15)12-3-5-13(6-4-12)16(23)21-8-7-17(18,19)20/h3-6,10-11H,7-9H2,1-2H3,(H,21,23)
InChIKey: UBQMCDSKFNKYKI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)Cc1scc(n1)c2ccc(cc2)C(=O)NCCC(F)(F)F
OpenEye OEToolkits 2.0.6CC(C)Cc1nc(cs1)c2ccc(cc2)C(=O)NCCC(F)(F)F
Name:4-[2-(2-methylpropyl)-1,3-thiazol-4-yl]-~{N}-[3,3,3-tris(fluoranyl)propyl]benzamide
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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