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BioLiP

PDB CCD ID: Y9T
Number of entries in BioLiP: 4
Chemical formula: C22 H25 F3 N4 O3
InChI: InChI=1S/C22H25F3N4O3/c1-20(2,31)8-9-29-12-13-10-17(14(21(3,4)32)11-16(13)28-29)27-19(30)15-6-5-7-18(26-15)22(23,24)25/h5-7,10-12,31-32H,8-9H2,1-4H3,(H,27,30)
InChIKey: NWFPCWIBSBZRGV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(O)CCn1cc2cc(NC(=O)c3cccc(n3)C(F)(F)F)c(cc2n1)C(C)(C)O
ACDLabs 12.01FC(F)(F)c1cccc(n1)C(=O)Nc1cc2cn(nc2cc1C(C)(C)O)CCC(C)(C)O
OpenEye OEToolkits 2.0.7CC(C)(CCn1cc2cc(c(cc2n1)C(C)(C)O)NC(=O)c3cccc(n3)C(F)(F)F)O
Name:N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
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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