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BioLiP

PDB CCD ID: JNU
Number of entries in BioLiP: 4
Chemical formula: C17 H20 F3 N7
InChI: InChI=1S/C17H20F3N7/c1-11-15(17(18,19)20)21-14-8-6-12(23-27(11)14)5-7-13-22-16(24-25(13)2)26-9-3-4-10-26/h6,8H,3-5,7,9-10H2,1-2H3
InChIKey: KVWITRNYMQYSIA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(nc2n1nc(cc2)CCc3nc(nn3C)N4CCCC4)C(F)(F)F
CACTVS 3.385Cn1nc(nc1CCc2ccc3nc(c(C)n3n2)C(F)(F)F)N4CCCC4
ACDLabs 12.01Cn1nc(nc1CCc1ccc2nc(c(C)n2n1)C(F)(F)F)N1CCCC1
Name:(4R)-3-methyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2-(trifluoromethyl)imidazo[1,2-b]pyridazine
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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