6A9

N-9'-methoxynonyl-1-deoxynojirimycin

Created:	2016-02-25
Last modified:	2016-07-27

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	4
Bond Count	55
Aromatic Bond Count	0

2D diagram of 6A9

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Chemical Component Summary
Name	N-9'-methoxynonyl-1-deoxynojirimycin
Systematic Name (OpenEye OEToolkits)	(2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-1-(9-methoxynonyl)piperidine-3,4,5-triol
Formula	C₁₆ H₃₃ N O₅
Molecular Weight	319.437
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(CCCCCN1CC(C(C(C1CO)O)O)O)CCCOC
SMILES	CACTVS	3.385	COCCCCCCCCCN1C[CH](O)[CH](O)[CH](O)[CH]1CO
SMILES	OpenEye OEToolkits	2.0.4	COCCCCCCCCCN1CC(C(C(C1CO)O)O)O
Canonical SMILES	CACTVS	3.385	COCCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
Canonical SMILES	OpenEye OEToolkits	2.0.4	COCCCCCCCCCN1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O
InChI	InChI	1.03	InChI=1S/C16H33NO5/c1-22-10-8-6-4-2-3-5-7-9-17-11-14(19)16(21)15(20)13(17)12-18/h13-16,18-21H,2-12H2,1H3/t13-,14+,15-,16-/m1/s1
InChIKey	InChI	1.03	TYTARGBBJQKLAJ-QKPAOTATSA-N

Drug Info: DrugBank

DrugBank ID	DB17804
Name	N-9-Methoxynonyldeoxynojirimycin
Groups	investigational
Synonyms	N-9-Methoxynonyldeoxynojirimycin hydrochloride 3,4,5-piperidinetriol, 2-(hydroxymethyl)-1-(9-methoxynonyl)-, (2r,3r,4r,5s)- N-9-Methoxynonyldeoxynojirimycin
Categories	Alkaloids Carbohydrates Imines Imino Pyranoses Imino Sugars Piperidines
CAS number	615253-61-7

Related Resource References

Resource Name	Reference
PubChem	503982

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.