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BioLiP

PDB CCD ID: 9FV
Number of entries in BioLiP: 1
Chemical formula: C20 H26 F3 N5 O
InChI: InChI=1S/C20H26F3N5O/c1-12(2)28-18(13-3-5-27(6-4-13)15-10-29-11-15)8-17(26-28)14-7-16(20(21,22)23)19(24)25-9-14/h7-9,12-13,15H,3-6,10-11H2,1-2H3,(H2,24,25)
InChIKey: TWYUPZIQFNEHLH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)n1nc(cc1C2CCN(CC2)C3COC3)c4cnc(N)c(c4)C(F)(F)F
ACDLabs 12.01c1nc(c(C(F)(F)F)cc1c2cc(n(C(C)C)n2)C3CCN(CC3)C4COC4)N
OpenEye OEToolkits 2.0.6CC(C)n1c(cc(n1)c2cc(c(nc2)N)C(F)(F)F)C3CCN(CC3)C4COC4
Name:5-{5-[1-(oxetan-3-yl)piperidin-4-yl]-1-(propan-2-yl)-1H-pyrazol-3-yl}-3-(trifluoromethyl)pyridin-2-amine
ChEMBL: CHEMBL3719126
ZINC: ZINC000146510197
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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