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BioLiP

PDB CCD ID: 1GR
Number of entries in BioLiP: 2
Chemical formula: C18 H17 F3 N2 O2
InChI: InChI=1S/C18H17F3N2O2/c1-10(2)9-23-17-13(4-3-5-14(17)18(19,20)21)16(22-23)12-7-6-11(24)8-15(12)25/h3-8,10,24-25H,9H2,1-2H3
InChIKey: PDWOJCOXEXKXOQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)Cn1nc(c2ccc(O)cc2O)c3cccc(c13)C(F)(F)F
OpenEye OEToolkits 1.7.6CC(C)Cn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O)O
ACDLabs 12.01FC(F)(F)c1cccc2c1n(nc2c3ccc(O)cc3O)CC(C)C
Name:4-[1-(2-methylpropyl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol
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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