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BioLiP

PDB CCD ID: KN3
Number of entries in BioLiP: 6
Chemical formula: C19 H17 F3 N2 O2
InChI: InChI=1S/C19H17F3N2O2/c1-11(2)8-9-24-18-14(4-3-5-15(18)19(20,21)22)17(23-24)13-7-6-12(25)10-16(13)26/h3-8,10,25-26H,9H2,1-2H3
InChIKey: DFKXJYQQWHKKOK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(=CCn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O)O)C
ACDLabs 12.01FC(F)(F)c1cccc2c1n(nc2c3ccc(O)cc3O)C/C=C(/C)C
CACTVS 3.370CC(C)=CCn1nc(c2ccc(O)cc2O)c3cccc(c13)C(F)(F)F
Name:4-[1-(3-methylbut-2-en-1-yl)-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)(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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