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- ChemComp-M09: (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-nitrophenyl)-1,6-diox... -

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Basic information

EntryDatabase: PDB chemical components / ID: M09
NameName: (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-nitrophenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol
Synonyms: (1R)-3'-(4-nitrophenyl)-spiro[1,5-anhydro-D-glucitol-1,5'-isoxazoline]

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Chemical information

Composition
Formula: C14H18N2O8 / Number of atoms: 42 / Formula weight: 342.301 / Formal charge: 0
Others

2qrm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M09 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2QRM
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 10.04[O-][N+](=O)c1ccc(cc1)C3NOC2(OC(C(O)C(O)C2O)CO)C3
CACTVS 3.341OC[CH]1O[C]2(C[CH](NO2)c3ccc(cc3)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0c1cc(ccc1C2CC3(C(C(C(C(O3)CO)O)O)O)ON2)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1O[C@@]2(C[C@H](NO2)c3ccc(cc3)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0c1cc(ccc1C2C[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)ON2)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C14H18N2O8/c17-6-10-11(18)12(19)13(20)14(23-10)5-9(15-24-14)7-1-3-8(4-2-7)16(21)22/h1-4,9-13,15,17-20H,5-6H2/t9-,10+,11+,12-,13+,14+/m0/s1

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InChIKey

InChI 1.03FYUHHVCQKVTVLN-GMDXDWKASA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

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

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