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- ChemComp-GL9: N-[(5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2,4-diox... -

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Basic information

EntryDatabase: PDB chemical components / ID: GL9
NameName: N-[(5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2,4-dioxo-6-oxa-1,3-diazaspiro[4.5]dec-3-yl]acetamide
Synonyms: N-(8,9,10-TRIHYDROXY-7-HYDROXYMETHYL-2,4-DIOXO-6-OXA-1,3-DIAZA-SPIRO[4.5]DEC-3-YL-ACETAMIDE

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Chemical information

Composition
Formula: C10H15N3O8 / Number of atoms: 36 / Formula weight: 305.241 / Formal charge: 0
Others

1fu4

Type: D-saccharide / PDB classification: ATOMS / Three letter code: GL9 / Model coordinates PDB-ID: 1FU4
History
Create componentSep 15, 2000
Modify descriptorJun 4, 2011
Other modificationJul 3, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify linking typeJul 17, 2020
Modify leaving atom flagJul 17, 2020
External linksUniChem / ChemSpider / ChEMBL / DrugBank / PubChem / PubChem_TPharma / 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 10.04O=C2N(C(=O)NC21OC(C(O)C(O)C1O)CO)NC(=O)C
CACTVS 3.341CC(=O)NN1C(=O)N[C]2(O[CH](CO)[CH](O)[CH](O)[CH]2O)C1=O
OpenEye OEToolkits 1.5.0CC(=O)NN1C(=O)C2(C(C(C(C(O2)CO)O)O)O)NC1=O

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SMILES CANONICAL

CACTVS 3.341CC(=O)NN1C(=O)N[C@@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O
OpenEye OEToolkits 1.5.0CC(=O)NN1C(=O)[C@@]2([C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)NC1=O

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InChI

InChI 1.03InChI=1S/C10H15N3O8/c1-3(15)12-13-8(19)10(11-9(13)20)7(18)6(17)5(16)4(2-14)21-10/h4-7,14,16-18H,2H2,1H3,(H,11,20)(H,12,15)/t4-,5-,6+,7-,10+/m1/s1

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InChIKey

InChI 1.03MAHIOGAAEAWGLR-UTAYWCBXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2,4-dioxo-6-oxa-1,3-diazaspiro[4.5]dec-3-yl]acetamide
OpenEye OEToolkits 1.5.0N-[(5S,6R,7S,8S,9R)-6,7,8-trihydroxy-9-(hydroxymethyl)-2,4-dioxo-10-oxa-1,3-diazaspiro[4.5]decan-3-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-1fu4:
STRUCTURES OF GLYCOGEN PHOSPHORYLASE-INHIBITOR COMPLEXES AND THE IMPLICATIONS FOR STRUCTURE-BASED DRUG DESIGN

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