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- ChemComp-GL4: (5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-thioxo-6-... -

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Basic information

EntryDatabase: PDB chemical components / ID: GL4
NameName: (5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-thioxo-6-oxa-1,3-diazaspiro[4.5]decan-4-one
Synonyms: 8,9,10-TRIHYDROXY-7-HYDROXYMETHYL-2-THIOXO-6-OXA-1,3-DIAZA-SPIRO[4.5]DECAN-4-ONE

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Chemical information

Composition
Formula: C8H12N2O6S / Number of atoms: 29 / Formula weight: 264.256 / Formal charge: 0
Others

1hlf

Type: D-saccharide / PDB classification: ATOMS / Three letter code: GL4 / Model coordinates PDB-ID: 1HLF
History
Create componentDec 4, 2000
Modify descriptorJun 4, 2011
Other modificationJul 3, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify internal typeJul 17, 2020
Modify linking typeJul 17, 2020
Modify leaving atom flagJul 17, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / Nikkaji / 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=C2NC(=S)NC21OC(C(O)C(O)C1O)CO
CACTVS 3.341OC[CH]1O[C]2(NC(=S)NC2=O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0C(C1C(C(C(C2(O1)C(=O)NC(=S)N2)O)O)O)O

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1O[C@@]2(NC(=S)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@]2(O1)C(=O)NC(=S)N2)O)O)O)O

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InChI

InChI 1.03InChI=1S/C8H12N2O6S/c11-1-2-3(12)4(13)5(14)8(16-2)6(15)9-7(17)10-8/h2-5,11-14H,1H2,(H2,9,10,15,17)/t2-,3-,4+,5-,8+/m1/s1

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InChIKey

InChI 1.03OEWLGQKSTDZKFN-WWHASAIZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-thioxo-6-oxa-1,3-diazaspiro[4.5]decan-4-one
OpenEye OEToolkits 1.5.0(5S,6R,7S,8S,9R)-6,7,8-trihydroxy-9-(hydroxymethyl)-2-sulfanylidene-10-oxa-1,3-diazaspiro[4.5]decan-4-one

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PDB entries

Showing all 1 items

PDB-1hlf:
BINDING OF GLUCOPYRANOSYLIDENE-SPIRO-THIOHYDANTOIN TO GLYCOGEN PHOSPHORYLASE B: KINETIC AND CRYSTALLOGRAPHIC STUD

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