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- ChemComp-209: 8-AMINO-1,3-DIMETHYL-3,7-DIHYDROPURINE-2,6-DIONE -

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Basic information

EntryDatabase: PDB chemical components / ID: 209
NameName: 8-amino-1,3-dimethyl-3,7-dihydropurine-2,6-dione

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Chemical information

Composition
Formula: C7H9N5O2 / Number of atoms: 23 / Formula weight: 195.179 / Formal charge: 0
Others

1rs2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 209 / Model coordinates PDB-ID: 1RS2
History
Create componentDec 22, 2003
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / CompTox / 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=C2c1nc(nc1N(C(=O)N2C)C)N
CACTVS 3.341CN1C(=O)N(C)c2[nH]c(N)nc2C1=O
OpenEye OEToolkits 1.5.0CN1c2c(nc([nH]2)N)C(=O)N(C1=O)C

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SMILES CANONICAL

CACTVS 3.341CN1C(=O)N(C)c2[nH]c(N)nc2C1=O
OpenEye OEToolkits 1.5.0CN1c2c(nc([nH]2)N)C(=O)N(C1=O)C

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InChI

InChI 1.03InChI=1S/C7H9N5O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H3,8,9,10)

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InChIKey

InChI 1.03ZZESAIGPDOBLKZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.048-amino-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione
OpenEye OEToolkits 1.5.08-amino-1,3-dimethyl-9H-purine-2,6-dione

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PDB entries

Showing all 1 items

PDB-1rs2:
DHNA complex with 8-Amino-1,3-dimethyl-3,7-dihydropurine-2,6-dione

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