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- ChemComp-D1I: 3-(beta-D-glucopyranosyl)-6-pentylfuro[2,3-d]pyrimidin-2(3H)-one -

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Basic information

EntryDatabase: PDB chemical components / ID: D1I
NameName: 3-(beta-D-glucopyranosyl)-6-pentylfuro[2,3-d]pyrimidin-2(3H)-one

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Chemical information

Composition
Formula: C17H24N2O7 / Number of atoms: 50 / Formula weight: 368.382 / Formal charge: 0
Others

4eke

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D1I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4EKE
History
Create componentApr 10, 2012
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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 12.01O=C1N=C3OC(=CC3=CN1C2OC(C(O)C(O)C2O)CO)CCCCC
CACTVS 3.370CCCCCC1=CC2=CN([CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)C(=O)N=C2O1
OpenEye OEToolkits 1.7.6CCCCCC1=CC2=CN(C(=O)N=C2O1)C3C(C(C(C(O3)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.370CCCCCC1=CC2=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)N=C2O1
OpenEye OEToolkits 1.7.6CCCCCC1=CC2=CN(C(=O)N=C2O1)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

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InChI

InChI 1.03InChI=1S/C17H24N2O7/c1-2-3-4-5-10-6-9-7-19(17(24)18-15(9)25-10)16-14(23)13(22)12(21)11(8-20)26-16/h6-7,11-14,16,20-23H,2-5,8H2,1H3/t11-,12-,13+,14-,16-/m1/s1

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InChIKey

InChI 1.03OPBPIQMYHFDOAO-XYFZXANASA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(beta-D-glucopyranosyl)-6-pentylfuro[2,3-d]pyrimidin-2(3H)-one
OpenEye OEToolkits 1.7.63-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-6-pentyl-furo[2,3-d]pyrimidin-2-one

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PDB entries

Showing all 1 items

PDB-4eke:
Crystal structure of GPb in complex with DK11

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