NB1

(3AR,5R,6S,7R,7AR)-5-(HYDROXYMETHYL)-2-PROPYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIOL

Created:	2006-08-31
Last modified:	2011-06-04

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1 entries where NB1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	5
Bond Count	34
Aromatic Bond Count	0

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Chemical Component Summary
Name	(3AR,5R,6S,7R,7AR)-5-(HYDROXYMETHYL)-2-PROPYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIOL
Systematic Name (OpenEye OEToolkits)	(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-propyl-5,6,7,7a-tetrahydro-3aH-pyrano[5,6-d][1,3]thiazole-6,7-diol
Formula	C₁₀ H₁₇ N O₄ S
Molecular Weight	247.311
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N1=C(SC2OC(C(O)C(O)C12)CO)CCC
SMILES	CACTVS	3.341	CCCC1=N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1
SMILES	OpenEye OEToolkits	1.5.0	CCCC1=NC2C(C(C(OC2S1)CO)O)O
Canonical SMILES	CACTVS	3.341	CCCC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCCC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O
InChI	InChI	1.03	InChI=1S/C10H17NO4S/c1-2-3-6-11-7-9(14)8(13)5(4-12)15-10(7)16-6/h5,7-10,12-14H,2-4H2,1H3/t5-,7-,8-,9-,10-/m1/s1
InChIKey	InChI	1.03	QWOPEBCGKASVQP-QXOHVQIXSA-N

Drug Info: DrugBank

DrugBank ID	DB08255
Name	(3AR,5R,6S,7R,7AR)-5-(HYDROXYMETHYL)-2-PROPYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIOL
Groups	experimental
Synonyms	(3AR,5R,6S,7R,7AR)-5-(HYDROXYMETHYL)-2-PROPYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIOL

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
O-GlcNAcase BT_4395	MKNNKIYLLGACLLCAVTTFAQNVSLQPPPQQLIVQNKTIDLPAVYQLNG...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682