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BioLiP

PDB CCD ID: A1H7I
Number of entries in BioLiP: 2
Chemical formula: C14 H17 F2 N5 O2 S
InChI: InChI=1S/C14H17F2N5O2S/c1-14(2,3)10-7-21(20-17-10)6-8-4-5-9(24-8)12(22)18-19-13(23)11(15)16/h4-5,7,11H,6H2,1-3H3,(H,18,22)(H,19,23)
InChIKey: WHYQSTYKVOXDDY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)c1cn(Cc2sc(cc2)C(=O)NNC(=O)C(F)F)nn1
OpenEye OEToolkits 2.0.7CC(C)(C)c1cn(nn1)Cc2ccc(s2)C(=O)NNC(=O)C(F)F
Name:~{N}'-[2,2-bis(fluoranyl)ethanoyl]-5-[(4-~{tert}-butyl-1,2,3-triazol-1-yl)methyl]thiophene-2-carbohydrazide
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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