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BioLiP Library

PDB CCD ID: 9FS
Number of entries in BioLiP: 1
Chemical formula: C20 H24 F3 N5 O
InChI: InChI=1S/C20H24F3N5O/c1-10(2)28-17(18-13-6-27(7-14(13)18)12-8-29-9-12)4-16(26-28)11-3-15(20(21,22)23)19(24)25-5-11/h3-5,10,12-14,18H,6-9H2,1-2H3,(H2,24,25)/t13-,14+,18+
InChIKey: POFXJLUVZXIDTP-UOIKSKOESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1nc(c(C(F)(F)F)cc1c2cc(n(C(C)C)n2)C3C4C3CN(C4)C5COC5)N
OpenEye OEToolkits 2.0.6CC(C)n1c(cc(n1)c2cc(c(nc2)N)C(F)(F)F)C3C4C3CN(C4)C5COC5
OpenEye OEToolkits 2.0.6CC(C)n1c(cc(n1)c2cc(c(nc2)N)C(F)(F)F)C3[C@H]4[C@@H]3CN(C4)C5COC5
CACTVS 3.385CC(C)n1nc(cc1C2[C@H]3CN(C[C@@H]23)C4COC4)c5cnc(N)c(c5)C(F)(F)F
CACTVS 3.385CC(C)n1nc(cc1C2[CH]3CN(C[CH]23)C4COC4)c5cnc(N)c(c5)C(F)(F)F
Name:5-{5-[(1R,5S,6r)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-(propan-2-yl)-1H-pyrazol-3-yl}-3-(trifluoromethyl)pyridin-2-amine
ChEMBL: CHEMBL3717481
ZINC: ZINC000148073710
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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