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BioLiP

PDB CCD ID: FJ1
Number of entries in BioLiP: 1
Chemical formula: C10 H11 F3 N2 O
InChI: InChI=1S/C10H11F3N2O/c1-9(2)3-5-7(6(16)4-9)8(15-14-5)10(11,12)13/h3-4H2,1-2H3,(H,14,15)
InChIKey: OFQAFLDKWBQAJI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1(Cc2c(c(n[nH]2)C(F)(F)F)C(=O)C1)C
CACTVS 3.370CC1(C)CC(=O)c2c(C1)[nH]nc2C(F)(F)F
ACDLabs 12.01FC(F)(F)c2nnc1c2C(=O)CC(C1)(C)C
Name:6,6-dimethyl-3-(trifluoromethyl)-1,5,6,7-tetrahydro-4H-indazol-4-one
ZINC: ZINC000052507720
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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