SFF

(4aS,8aR)-N-cyclohexyl-4a,5,6,7,8,8a-hexahydro-4,1,2-benzoxathiazin-3-amine 1,1-dioxide

Created:	2013-04-27
Last modified:	2014-04-09

Find Related PDB Entry
2 entries where SFF is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	2
Bond Count	43
Aromatic Bond Count	0

2D diagram of SFF

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(4aS,8aR)-N-cyclohexyl-4a,5,6,7,8,8a-hexahydro-4,1,2-benzoxathiazin-3-amine 1,1-dioxide
Systematic Name (OpenEye OEToolkits)	(4aS,8aR)-N-cyclohexyl-1,1-bis(oxidanylidene)-4a,5,6,7,8,8a-hexahydro-4,1$l^{6},2-benzoxathiazin-3-amine
Formula	C₁₃ H₂₂ N₂ O₃ S
Molecular Weight	286.39
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S2(=O)N=C(OC1C2CCCC1)NC3CCCCC3
SMILES	CACTVS	3.370	O=[S]1(=O)N=C(NC2CCCCC2)O[CH]3CCCC[CH]13
SMILES	OpenEye OEToolkits	1.7.6	C1CCC(CC1)NC2=NS(=O)(=O)C3CCCCC3O2
Canonical SMILES	CACTVS	3.370	O=[S]1(=O)N=C(NC2CCCCC2)O[C@H]3CCCC[C@@H]13
Canonical SMILES	OpenEye OEToolkits	1.7.6	C1CCC(CC1)NC2=NS(=O)(=O)[C@@H]3CCCC[C@@H]3O2
InChI	InChI	1.03	InChI=1S/C13H22N2O3S/c16-19(17)12-9-5-4-8-11(12)18-13(15-19)14-10-6-2-1-3-7-10/h10-12H,1-9H2,(H,14,15)/t11-,12+/m0/s1
InChIKey	InChI	1.03	ZMDVQNCMHSXAPA-NWDGAFQWSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2409730
PubChem	66550645, 135566823
ChEMBL	CHEMBL2409730

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.