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- ChemComp-EXU: 1,3,7-trimethyl-9H-purine-2,6,8-trione -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: EXU
NameName: 1,3,7-trimethyl-9H-purine-2,6,8-trione
Commentalkaloid*YM

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Chemical information

Composition
Formula: C8H10N4O3 / Number of atoms: 25 / Formula weight: 210.19 / Formal charge: 0
Others

6lyh

Type: non-polymer / PDB classification: HETAIN / Three letter code: EXU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LYH
History
Create componentFeb 18, 2020
Initial releaseMar 4, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / 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

CACTVS 3.385CN1C(=O)N(C)C2=C(N(C)C(=O)N2)C1=O
OpenEye OEToolkits 2.0.7CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)N(C)C2=C(N(C)C(=O)N2)C1=O
OpenEye OEToolkits 2.0.7CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C

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InChI

InChI 1.03InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)

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InChIKey

InChI 1.03BYXCFUMGEBZDDI-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6lyh:
Crystal structure of tea N9-methyltransferase CkTcS in complex with SAH and 1,3,7-trimethyluric acid

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