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- ChemComp-M07: (5R,7R,8S,9S,10R)-7-(HYDROXYMETHYL)-3-(4-METHOXYPHENYL)-1,6-DIOXA... -

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Basic information

EntryDatabase: PDB chemical components / ID: M07
NameName: (5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methoxyphenyl)-1,6-dioxa-2-azaspiro[4.5]dec-2-ene-8,9,10-triol
Synonyms: (1R)-3'-(4-METHOXYPHENYL)-SPIRO[1,5-ANHYDRO-D-GLUCITOL-1,5'-ISOXAZOLINE]

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Chemical information

Composition
Formula: C15H19NO7 / Number of atoms: 42 / Formula weight: 325.314 / Formal charge: 0
Others

2qrg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M07 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2QRG
History
Create componentAug 24, 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 10.04N=2OC1(OC(C(O)C(O)C1O)CO)CC=2c3ccc(OC)cc3
CACTVS 3.341COc1ccc(cc1)C2=NO[C]3(C2)O[CH](CO)[CH](O)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0COc1ccc(cc1)C2=NOC3(C2)C(C(C(C(O3)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.341COc1ccc(cc1)C2=NO[C@@]3(C2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0COc1ccc(cc1)C2=NO[C@]3(C2)[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

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InChI

InChI 1.03InChI=1S/C15H19NO7/c1-21-9-4-2-8(3-5-9)10-6-15(23-16-10)14(20)13(19)12(18)11(7-17)22-15/h2-5,11-14,17-20H,6-7H2,1H3/t11-,12-,13+,14-,15-/m1/s1

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InChIKey

InChI 1.03SCPKUJWXPVROSY-UXXRCYHCSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methoxyphenyl)-1,6-dioxa-2-azaspiro[4.5]dec-2-ene-8,9,10-triol
OpenEye OEToolkits 1.5.0(5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-(4-methoxyphenyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene-6,7,8-triol

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PDB entries

Showing all 1 items

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

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