LGS

(3Z,5S,6R,7S,8R,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol

Created: 2009-02-24
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count5
Bond Count51
Aromatic Bond Count0
2D diagram of LGS
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Chemical Component Summary

Name(3Z,5S,6R,7S,8R,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol
Systematic Name (OpenEye OEToolkits)(3Z,5S,6R,7S,8R,8aR)-3-octylimino-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[4,3-f]pyridine-5,6,7,8-tetrol
FormulaC15 H28 N2 O5
Molecular Weight316.393
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04N(=C1\OCC2N1C(O)C(O)C(O)C2O)\CCCCCCCC
SMILESCACTVS3.352CCCCCCCCN=C1OC[CH]2[CH](O)[CH](O)[CH](O)[CH](O)N12
SMILESOpenEye OEToolkits1.6.1CCCCCCCCN=C1N2C(CO1)C(C(C(C2O)O)O)O
Canonical SMILESCACTVS3.352 CCCCCCCCN=C1OC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)N12
Canonical SMILESOpenEye OEToolkits1.6.1 CCCCCCCC/N=C\1/N2[C@H](CO1)[C@H]([C@@H]([C@H]([C@@H]2O)O)O)O
InChIInChI1.03 InChI=1S/C15H28N2O5/c1-2-3-4-5-6-7-8-16-15-17-10(9-22-15)11(18)12(19)13(20)14(17)21/h10-14,18-21H,2-9H2,1H3/b16-15-/t10-,11-,12+,13-,14+/m1/s1
InChIKeyInChI1.03 QJILQIWQVOAQBB-KRIYVDMXSA-N

Drug Info: DrugBank

DrugBank IDDB08090 
Name(3Z,5S,6R,7S,8R,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol
Groups experimental
Synonyms(3Z,5S,6R,7S,8R,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol

Drug Targets

NameTarget SequencePharmacological ActionActions
Beta-glucosidase AMNVKKFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDT...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