Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

FJ1 : Summary

Code

FJ1

One-letter code

X

Molecule name

6,6-dimethyl-3-(trifluoromethyl)-1,5,6,7-tetrahydro-4H-indazol-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 6,6-dimethyl-3-(trifluoromethyl)-1,5,6,7-tetrahydro-4H-indazol-4-one
OpenEye OEToolkits 1.7.6 6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-1H-indazol-4-one

Formula

C10 H11 F3 N2 O

Formal charge

0

Molecular weight

232.202 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c2nnc1c2C(=O)CC(C1)(C)C
SMILES CACTVS 3.370 CC1(C)CC(=O)c2c(C1)[nH]nc2C(F)(F)F
SMILES OpenEye OEToolkits 1.7.6 CC1(Cc2c(c(n[nH]2)C(F)(F)F)C(=O)C1)C
Canonical SMILES CACTVS 3.370 CC1(C)CC(=O)c2c(C1)[nH]nc2C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1(Cc2c(c(n[nH]2)C(F)(F)F)C(=O)C1)C

IUPAC 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)

IUPAC InChI key

OFQAFLDKWBQAJI-UHFFFAOYSA-N
FJ1

wwPDB Information

Atom count

27 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-15

Last modified at

2013-05-10

Status

Released

Obsoleted

Not Assigned