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BioLiP

PDB CCD ID: YCZ
Number of entries in BioLiP: 1
Chemical formula: C13 H13 F3 N8 O S
InChI: InChI=1S/C13H13F3N8OS/c1-3-6-26-12-20-18-9-7(4-5-8(24(9)12)13(14,15)16)10(25)17-11-19-21-22-23(11)2/h4-5H,3,6H2,1-2H3,(H,17,19,22,25)
InChIKey: CNBLWFHDVMAYDO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CCCSc1nnc2n1c(ccc2C(=O)Nc3nnnn3C)C(F)(F)F
Name:~{N}-(1-methyl-1,2,3,4-tetrazol-5-yl)-3-propylsulfanyl-5-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-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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