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- ChemComp-S13: (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methylphenyl)-1,6-dio... -

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Basic information

EntryDatabase: PDB chemical components / ID: S13
NameName: (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methylphenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol
Synonyms: (1R)-3'-(4-methylphenyl)-spiro[1,5-anhydro-D-glucitol-1,5'-isoxazoline]

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Chemical information

Composition
Formula: C15H21NO6 / Number of atoms: 43 / Formula weight: 311.33 / Formal charge: 0
Others

2qrq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: S13 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2QRQ
History
Create componentSep 4, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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)C13ONC(c2ccc(cc2)C)C3)CO
CACTVS 3.341Cc1ccc(cc1)[CH]2C[C]3(ON2)O[CH](CO)[CH](O)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)C2CC3(C(C(C(C(O3)CO)O)O)O)ON2

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SMILES CANONICAL

CACTVS 3.341Cc1ccc(cc1)[C@@H]2C[C@]3(ON2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)C2C[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)ON2

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InChI

InChI 1.03InChI=1S/C15H21NO6/c1-8-2-4-9(5-3-8)10-6-15(22-16-10)14(20)13(19)12(18)11(7-17)21-15/h2-5,10-14,16-20H,6-7H2,1H3/t10-,11+,12+,13-,14+,15+/m0/s1

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InChIKey

InChI 1.03HRCKGDOSPBFICB-MZHQWRCYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methylphenyl)-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-(4-methylphenyl)-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol

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PDB entries

Showing all 1 items

PDB-2qrq:
Glycogen Phosphorylase b in complex with (1R)-3'-(4-methylphenyl)-spiro[1,5-anhydro-D-glucitol-1,5'-isoxazoline]

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