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BioLiP

PDB CCD ID: W3C
Number of entries in BioLiP: 1
Chemical formula: C16 H13 F7 N4 O2
InChI: InChI=1S/C16H13F7N4O2/c17-13-4-14(5-13,6-13)27-3-8(26-12(27)10(28)15(18,19)20)7-1-9(11(24)25-2-7)29-16(21,22)23/h1-3,10,28H,4-6H2,(H2,24,25)/t10-,13-,14+/m1/s1
InChIKey: XUOJHVFYSAMHNK-HONMWMINSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncc(cc1OC(F)(F)F)c2cn(c(n2)[C@@H](O)C(F)(F)F)C34CC(F)(C3)C4
CACTVS 3.385Nc1ncc(cc1OC(F)(F)F)c2cn(c(n2)[CH](O)C(F)(F)F)C34CC(F)(C3)C4
OpenEye OEToolkits 2.0.7c1c(cnc(c1OC(F)(F)F)N)c2cn(c(n2)C(C(F)(F)F)O)C34CC(C3)(C4)F
OpenEye OEToolkits 2.0.7c1c(cnc(c1OC(F)(F)F)N)c2cn(c(n2)[C@H](C(F)(F)F)O)C34CC(C3)(C4)F
Name:(1R)-1-[4-[6-azanyl-5-(trifluoromethyloxy)pyridin-3-yl]-1-(3-fluoranyl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-tris(fluoranyl)ethanol
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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