Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

FJ1

Summary
Name:6,6-dimethyl-3-(trifluoromethyl)-1,5,6,7-tetrahydro-4H-indazol-4-one
Formula:C10 H11 F3 N2 O
Formal charge:0
Formula weight:232.202 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.016,6-dimethyl-3-(trifluoromethyl)-1,5,6,7-tetrahydro-4H-indazol-4-one
OpenEye OEToolkits1.7.66,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-1H-indazol-4-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)c2nnc1c2C(=O)CC(C1)(C)C
InChIInChI1.03InChI=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)
InChIKeyInChI1.03OFQAFLDKWBQAJI-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370CC1(C)CC(=O)c2c(C1)[nH]nc2C(F)(F)F
SMILESCACTVS3.370CC1(C)CC(=O)c2c(C1)[nH]nc2C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.7.6CC1(Cc2c(c(n[nH]2)C(F)(F)F)C(=O)C1)C
SMILESOpenEye OEToolkits1.7.6CC1(Cc2c(c(n[nH]2)C(F)(F)F)C(=O)C1)C

217705

PDB entries from 2024-03-27

PDB statisticsPDBj update infoContact PDBjnumon