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- ChemComp-LGS: (3Z,5S,6R,7S,8R,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]py... -

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Basic information

EntryDatabase: PDB chemical components / ID: LGS
NameName: (3Z,5S,6R,7S,8R,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol

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Chemical information

Composition
Formula: C15H28N2O5 / Number of atoms: 50 / Formula weight: 316.393 / Formal charge: 0
Others

2wbg

Type: non-polymer / PDB classification: HETAIN / Three letter code: LGS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WBG
History
Create componentFeb 24, 2009
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04N(=C1\OCC2N1C(O)C(O)C(O)C2O)\CCCCCCCC
CACTVS 3.352CCCCCCCCN=C1OC[CH]2[CH](O)[CH](O)[CH](O)[CH](O)N12
OpenEye OEToolkits 1.6.1CCCCCCCCN=C1N2C(CO1)C(C(C(C2O)O)O)O

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SMILES CANONICAL

CACTVS 3.352CCCCCCCCN=C1OC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)N12
OpenEye OEToolkits 1.6.1CCCCCCCC/N=C\1/N2[C@H](CO1)[C@H]([C@@H]([C@H]([C@@H]2O)O)O)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03QJILQIWQVOAQBB-KRIYVDMXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3Z,5S,6R,7S,8R,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol
OpenEye OEToolkits 1.6.1(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

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PDB entries

Showing all 2 items

PDB-2wbg:
Structure of family 1 beta-glucosidase from Thermotoga maritima in complex with 3-imino-2-oxa-(+)-castanospermine

PDB-2xwd:
X-RAY STRUCTURE OF ACID-BETA-GLUCOSIDASE WITH 5N,6O-(N'-(N-OCTYL)IMINO)NOJIRIMYCIN IN THE ACTIVE SITE

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