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BioLiP

PDB CCD ID: 1GU
Number of entries in BioLiP: 2
Chemical formula: C18 H15 F3 N2 O2
InChI: InChI=1S/C18H15F3N2O2/c1-2-3-9-23-17(12-8-7-11(24)10-15(12)25)13-5-4-6-14(16(13)22-23)18(19,20)21/h2,4-8,10,24-25H,1,3,9H2
InChIKey: RKJSPKRUGGIGEE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Oc1ccc(c(O)c1)c2n(CCC=C)nc3c2cccc3C(F)(F)F
ACDLabs 12.01FC(F)(F)c2cccc3c(c1ccc(O)cc1O)n(nc23)CC\C=C
OpenEye OEToolkits 1.7.6C=CCCn1c(c2cccc(c2n1)C(F)(F)F)c3ccc(cc3O)O
Name:4-[2-(but-3-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).
  • 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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