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BioLiP Library

PDB CCD ID: YJU
Number of entries in BioLiP: 4
Chemical formula: C24 H27 F3 N4 O3
InChI: InChI=1S/C24H27F3N4O3/c1-23(2,34)17-11-19-15(12-31(30-19)16-8-6-14(13-32)7-9-16)10-20(17)29-22(33)18-4-3-5-21(28-18)24(25,26)27/h3-5,10-12,14,16,32,34H,6-9,13H2,1-2H3,(H,29,33)/t14-,16-
InChIKey: JQMIRXOVVPAXPB-KOMQPUFPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(O)c1cc2nn(cc2cc1NC(=O)c3cccc(n3)C(F)(F)F)[C@H]4CC[C@H](CO)CC4
ACDLabs 12.01FC(F)(F)c1cccc(n1)C(=O)Nc1cc2cn(nc2cc1C(C)(C)O)C1CCC(CO)CC1
CACTVS 3.385CC(C)(O)c1cc2nn(cc2cc1NC(=O)c3cccc(n3)C(F)(F)F)[CH]4CC[CH](CO)CC4
OpenEye OEToolkits 2.0.7CC(C)(c1cc2c(cc1NC(=O)c3cccc(n3)C(F)(F)F)cn(n2)C4CCC(CC4)CO)O
Name:N-{2-[(1r,4r)-4-(hydroxymethyl)cyclohexyl]-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)(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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