NK1

(1R,5S,6S,7R,8S)-1-THIONIABICYCLO[4.3.0]NONAN-5,7,8-TRIOL

Created:	2007-03-08
Last modified:	2011-06-04

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1 entries where NK1 is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	27
Chiral Atom Count	0
Bond Count	28
Aromatic Bond Count	0

2D diagram of NK1

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Chemical Component Summary
Name	(1R,5S,6S,7R,8S)-1-THIONIABICYCLO[4.3.0]NONAN-5,7,8-TRIOL
Systematic Name (OpenEye OEToolkits)	(1R,2S,4R,8S,8aS)-1,2,3,5,6,7,8,8a-octahydrothieno[1,2-a]thiopyran-4-ium-1,2,8-triol
Formula	C₈ H₁₅ O₃ S
Molecular Weight	191.268
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	OC1CCC[S+]2C1C(O)C(O)C2
SMILES	CACTVS	3.341	O[CH]1CCC[S+]2C[CH](O)[CH](O)[CH]12
SMILES	OpenEye OEToolkits	1.5.0	C1CC(C2C(C(C[S+]2C1)O)O)O
Canonical SMILES	CACTVS	3.341	O[C@H]1CCC[S@+]2C[C@@H](O)[C@@H](O)[C@H]12
Canonical SMILES	OpenEye OEToolkits	1.5.0	C1C[C@@H]([C@H]2[C@@H]([C@@H](C[S@+]2C1)O)O)O
InChI	InChI	1.03	InChI=1S/C8H15O3S/c9-5-2-1-3-12-4-6(10)7(11)8(5)12/h5-11H,1-4H2/q+1/t5-,6+,7+,8-,12+/m0/s1
InChIKey	InChI	1.03	YXHBFMXISHCSIQ-OZFRBSTCSA-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.