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BioLiP

PDB CCD ID: 7EF
Number of entries in BioLiP: 2
Chemical formula: C19 H17 F3 N2 O2
InChI: InChI=1S/C19H17F3N2O2/c1-11(2)8-9-24-18(13-7-6-12(25)10-16(13)26)14-4-3-5-15(17(14)23-24)19(20,21)22/h3-8,10,25-26H,9H2,1-2H3
InChIKey: DKFBDLFTKAPOGF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=CCn1c(c2cccc(c2n1)C(F)(F)F)c3ccc(cc3O)O)C
ACDLabs 12.01Oc1c(ccc(c1)O)c2n(nc3c2cccc3C(F)(F)F)C[C@H]=C(C)C
CACTVS 3.385CC(C)=CCn1nc2c(cccc2C(F)(F)F)c1c3ccc(O)cc3O
Name:4-[2-(3-methylbut-2-en-1-yl)-7-(trifluoromethyl)-2H-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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