6DJ

(3Z,6S,7R,8S,8aS)-3-(butylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-6,7,8-triol

Created:	2013-07-26
Last modified:	2014-04-16

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2 entries where 6DJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	4
Bond Count	38
Aromatic Bond Count	0

2D diagram of 6DJ

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Chemical Component Summary
Name	(3Z,6S,7R,8S,8aS)-3-(butylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-6,7,8-triol
Systematic Name (OpenEye OEToolkits)	(3Z,6S,7R,8S,8aS)-3-butylimino-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-6,7,8-triol
Formula	C₁₁ H₂₀ N₂ O₃ S
Molecular Weight	260.353
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(=C1\SCC2N1CC(O)C(O)C2O)\CCCC
SMILES	CACTVS	3.385	CCCCN=C1SC[CH]2[CH](O)[CH](O)[CH](O)CN12
SMILES	OpenEye OEToolkits	1.7.6	CCCCN=C1N2CC(C(C(C2CS1)O)O)O
Canonical SMILES	CACTVS	3.385	CCCCN=C1SC[C@@H]2[C@H](O)[C@H](O)[C@@H](O)CN12
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCCC/N=C\1/N2C[C@@H]([C@H]([C@H]([C@H]2CS1)O)O)O
InChI	InChI	1.03	InChI=1S/C11H20N2O3S/c1-2-3-4-12-11-13-5-8(14)10(16)9(15)7(13)6-17-11/h7-10,14-16H,2-6H2,1H3/b12-11-/t7-,8+,9+,10-/m1/s1
InChIKey	InChI	1.03	JBCYQOOELVARNJ-XUYWLAQHSA-N

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.