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- ChemComp-S06: (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(2-naphthyl)-1,6-dioxa-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: S06
NameName: (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(2-naphthyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol
Synonyms: (1R)-3'-(2-naphthyl)-spiro[1,5-anhydro-D-glucitol-1,5'-isoxazoline]

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Chemical information

Composition
Formula: C18H21NO6 / Number of atoms: 46 / Formula weight: 347.362 / Formal charge: 0
Others

2qrp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: S06 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2QRP
History
Create componentSep 4, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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 10.04O1C(C(O)C(O)C(O)C14ONC(c3cc2ccccc2cc3)C4)CO
CACTVS 3.341OC[CH]1O[C]2(C[CH](NO2)c3ccc4ccccc4c3)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0c1ccc2cc(ccc2c1)C3CC4(C(C(C(C(O4)CO)O)O)O)ON3

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1O[C@@]2(C[C@H](NO2)c3ccc4ccccc4c3)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0c1ccc2cc(ccc2c1)C3C[C@]4([C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)ON3

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InChI

InChI 1.03InChI=1S/C18H21NO6/c20-9-14-15(21)16(22)17(23)18(24-14)8-13(19-25-18)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13-17,19-23H,8-9H2/t13-,14+,15+,16-,17+,18+/m0/s1

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InChIKey

InChI 1.03ZCJBDRSKHARECB-PYTCMNEWSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-naphthalen-2-yl-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol
OpenEye OEToolkits 1.5.0(5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-naphthalen-2-yl-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol

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PDB entries

Showing all 1 items

PDB-2qrp:
Glycogen Phosphorylase b in complex with (1R)-3'-(2-naphthyl)-spiro[1,5-anhydro-D-glucitol-1,5'-isoxazoline]

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