3TJ

4-ethyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide

Created:	2011-08-19
Last modified:	2011-08-19

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1 entries where 3TJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	26
Chiral Atom Count	0
Bond Count	27
Aromatic Bond Count	6

2D diagram of 3TJ

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Chemical Component Summary
Name	4-ethyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
Systematic Name (OpenEye OEToolkits)	4-ethyl-7-fluoranyl-2,3-dihydro-1$l^{6},2,4-benzothiadiazine 1,1-dioxide
Formula	C₉ H₁₁ F N₂ O₂ S
Molecular Weight	230.259
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc2c(c1)S(=O)(=O)NCN2CC
SMILES	CACTVS	3.370	CCN1CN[S](=O)(=O)c2cc(F)ccc12
SMILES	OpenEye OEToolkits	1.7.2	CCN1CNS(=O)(=O)c2c1ccc(c2)F
Canonical SMILES	CACTVS	3.370	CCN1CN[S](=O)(=O)c2cc(F)ccc12
Canonical SMILES	OpenEye OEToolkits	1.7.2	CCN1CNS(=O)(=O)c2c1ccc(c2)F
InChI	InChI	1.03	InChI=1S/C9H11FN2O2S/c1-2-12-6-11-15(13,14)9-5-7(10)3-4-8(9)12/h3-5,11H,2,6H2,1H3
InChIKey	InChI	1.03	MALNTEMXARBOND-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL411612
PubChem	16732615
ChEMBL	CHEMBL411612

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.