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BioLiP

PDB CCD ID: W38
Number of entries in BioLiP: 1
Chemical formula: C21 H26 F3 N5 O2
InChI: InChI=1S/C21H26F3N5O2/c1-13(2)18-27-15(14-7-16(17(25)26-8-14)31-21(22,23)24)9-29(18)20-10-19(11-20,12-20)28-3-5-30-6-4-28/h7-9,13H,3-6,10-12H2,1-2H3,(H2,25,26)/t19-,20+
InChIKey: SQLZBMRCYZHGQH-BGYRXZFFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)c1nc(cn1C23CC(C2)(C3)N4CCOCC4)c5cnc(N)c(OC(F)(F)F)c5
OpenEye OEToolkits 2.0.7CC(C)c1nc(cn1C23CC(C2)(C3)N4CCOCC4)c5cc(c(nc5)N)OC(F)(F)F
Name:5-[1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)-2-propan-2-yl-imidazol-4-yl]-3-(trifluoromethyloxy)pyridin-2-amine
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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