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- ChemComp-ZE8: Zebularine -

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Basic information

EntryDatabase: PDB chemical components / ID: ZE8
NameName: Zebularine
Commentinhibitor*YM

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Chemical information

Composition
Formula: C9H12N2O5 / Number of atoms: 28 / Formula weight: 228.202 / Formal charge: 0
Others

4pd7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZE8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PD7
History
Create componentJun 3, 2014
Initial releaseAug 13, 2014
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / DrugBank / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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=CC=CN1C2OC(C(O)C2O)CO
CACTVS 3.385OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC=NC2=O
OpenEye OEToolkits 1.9.2C1=CN(C(=O)N=C1)C2C(C(C(O2)CO)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC=NC2=O
OpenEye OEToolkits 1.9.2C1=CN(C(=O)N=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O

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InChI

InChI 1.03InChI=1S/C9H12N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1-3,5-8,12-14H,4H2/t5-,6-,7-,8-/m1/s1

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InChIKey

InChI 1.03RPQZTTQVRYEKCR-WCTZXXKLSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(beta-D-ribofuranosyl)pyrimidin-2(1H)-one
OpenEye OEToolkits 1.9.21-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]pyrimidin-2-one

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PDB entries

Showing all 1 items

PDB-4pd7:
Structure of vcCNT bound to zebularine

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