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BioLiP

PDB CCD ID: IZH
Number of entries in BioLiP: 4
Chemical formula: C17 H21 F3 N8
InChI: InChI=1S/C17H21F3N8/c1-10-9-21-11(2)28-15(10)22-13(24-28)6-7-14-23-16(25-26(14)3)27-8-4-5-12(27)17(18,19)20/h9,12H,4-8H2,1-3H3
InChIKey: IYOBWTXUXXCLEH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cnc(n2c1nc(n2)CCc3nc(nn3C)N4CCC[C@@H]4C(F)(F)F)C
ACDLabs 12.01FC(F)(F)C1CCCN1c1nc(CCc2nc3c(C)cnc(C)n3n2)n(C)n1
CACTVS 3.385Cn1nc(nc1CCc2nn3c(C)ncc(C)c3n2)N4CCC[C@@H]4C(F)(F)F
CACTVS 3.385Cn1nc(nc1CCc2nn3c(C)ncc(C)c3n2)N4CCC[CH]4C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1cnc(n2c1nc(n2)CCc3nc(nn3C)N4CCCC4C(F)(F)F)C
Name:(4S)-5,8-dimethyl-2-(2-{1-methyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl}ethyl)[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)(download the PDF file).
  • 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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