JKA

(1S,4R,5S,6R)-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonane-4,6-diol

Created:	2018-09-11
Last modified:	2018-10-10

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3 entries where JKA is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	32
Chiral Atom Count	4
Bond Count	33
Aromatic Bond Count	0

2D diagram of JKA

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Chemical Component Summary
Name	(1S,4R,5S,6R)-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonane-4,6-diol
Systematic Name (OpenEye OEToolkits)	(1~{S},4~{R},5~{S},6~{R})-2-methylsulfonyl-2-azabicyclo[3.3.1]nonane-4,6-diol
Formula	C₉ H₁₇ N O₄ S
Molecular Weight	235.301
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1C2C(CN(S(C)(=O)=O)C1CCC2O)O
SMILES	CACTVS	3.385	C[S](=O)(=O)N1C[CH](O)[CH]2C[CH]1CC[CH]2O
SMILES	OpenEye OEToolkits	2.0.6	CS(=O)(=O)N1CC(C2CC1CCC2O)O
Canonical SMILES	CACTVS	3.385	C[S](=O)(=O)N1C[C@H](O)[C@H]2C[C@@H]1CC[C@H]2O
Canonical SMILES	OpenEye OEToolkits	2.0.6	CS(=O)(=O)N1C[C@@H]([C@H]2C[C@@H]1CC[C@H]2O)O
InChI	InChI	1.03	InChI=1S/C9H17NO4S/c1-15(13,14)10-5-9(12)7-4-6(10)2-3-8(7)11/h6-9,11-12H,2-5H2,1H3/t6-,7-,8+,9-/m0/s1
InChIKey	InChI	1.03	CYNUYWOAYKVYAG-MAUMQABQSA-N

Related Resource References

Resource Name	Reference
PubChem	134817760

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.