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BioLiP

PDB CCD ID: Y2L
Number of entries in BioLiP: 2
Chemical formula: C14 H14 F3 N7 O2
InChI: InChI=1S/C14H14F3N7O2/c1-8-18-22-24(21-8)6-9-5-10(14(15,16)17)3-4-11(9)26-7-12-19-20-13(25)23(12)2/h3-5H,6-7H2,1-2H3,(H,20,25)
InChIKey: KCJQOLUHLQCUST-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1cc(Cn2nc(C)nn2)c(cc1)OCC1=NNC(=O)N1C
CACTVS 3.385CN1C(=O)NN=C1COc2ccc(cc2Cn3nnc(C)n3)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1nnn(n1)Cc2cc(ccc2OCC3=NNC(=O)N3C)C(F)(F)F
Name:4-methyl-5-({2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenoxy}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
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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