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- ChemComp-39A: 6-AMINO-3,9-DIMETHYL-9H-PURIN-3-IUM -

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Basic information

EntryDatabase: PDB chemical components / ID: 39A
NameName: 6-amino-3,9-dimethyl-9H-purin-3-ium / Synonyms: 3,9-DIMETHYLADENINE

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Chemical information

Composition
Formula: C7H10N5 / Number of atoms: 22 / Formula weight: 164.188 / Formal charge: 1
Others

1pu7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 39A / Model coordinates PDB-ID: 1PU7
History
Create componentJul 7, 2003
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / DrugBank / Nikkaji / PubChem / SureChEMBL / 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 10.04n2c[n+](c1c(ncn1C)c2N)C
CACTVS 3.341Cn1cnc2c(N)nc[n+](C)c12
OpenEye OEToolkits 1.5.0Cn1cnc2c1[n+](cnc2N)C

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SMILES CANONICAL

CACTVS 3.341Cn1cnc2c(N)nc[n+](C)c12
OpenEye OEToolkits 1.5.0Cn1cnc2c1[n+](cnc2N)C

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InChI

InChI 1.03InChI=1S/C7H9N5/c1-11-3-9-5-6(8)10-4-12(2)7(5)11/h3-4,8H,1-2H3/p+1

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InChIKey

InChI 1.03YXTNRNJPEDJTNF-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 10.046-amino-3,9-dimethyl-9H-purin-3-ium
OpenEye OEToolkits 1.5.03,9-dimethylpurin-3-ium-6-amine

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PDB entries

Showing all 1 items

PDB-1pu7:
Crystal structure of H.pylori 3-methyladenine DNA glycosylase (MagIII) bound to 3,9-dimethyladenine

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