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BioLiP

PDB CCD ID: W3I
Number of entries in BioLiP: 1
Chemical formula: C22 H28 F3 N5 O3
InChI: InChI=1S/C22H28F3N5O3/c1-13(2)17(31)19-28-15(14-7-16(18(26)27-8-14)33-22(23,24)25)9-30(19)21-10-20(11-21,12-21)29-3-5-32-6-4-29/h7-9,13,17,31H,3-6,10-12H2,1-2H3,(H2,26,27)/t17-,20-,21+/m0/s1
InChIKey: KAUITHCNCVKECM-DZFGPLHGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)[CH](O)c1nc(cn1C23CC(C2)(C3)N4CCOCC4)c5cnc(N)c(OC(F)(F)F)c5
CACTVS 3.385CC(C)[C@H](O)c1nc(cn1C23CC(C2)(C3)N4CCOCC4)c5cnc(N)c(OC(F)(F)F)c5
OpenEye OEToolkits 2.0.7CC(C)C(c1nc(cn1C23CC(C2)(C3)N4CCOCC4)c5cc(c(nc5)N)OC(F)(F)F)O
OpenEye OEToolkits 2.0.7CC(C)[C@@H](c1nc(cn1C23CC(C2)(C3)N4CCOCC4)c5cc(c(nc5)N)OC(F)(F)F)O
Name:(1S)-1-[4-[6-azanyl-5-(trifluoromethyloxy)pyridin-3-yl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2-methyl-propan-1-ol
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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