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BioLiP

PDB CCD ID: JTX
Number of entries in BioLiP: 4
Chemical formula: C16 H19 F3 N8
InChI: InChI=1S/C16H19F3N8/c1-10-20-9-11(16(17,18)19)14-21-12(23-27(10)14)5-6-13-22-15(24-25(13)2)26-7-3-4-8-26/h9H,3-8H2,1-2H3
InChIKey: QFPMZHXWGQCPET-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ncc(c2n1nc(n2)CCc3nc(nn3C)N4CCCC4)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1cnc(C)n2nc(nc12)CCc1nc(nn1C)N1CCCC1
CACTVS 3.385Cn1nc(nc1CCc2nn3c(C)ncc(c3n2)C(F)(F)F)N4CCCC4
Name:(4S)-5-methyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-8-(trifluoromethyl)[1,2,4]triazolo[1,5-c]pyrimidine
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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