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- ChemComp-ADK: 3-METHYL-3H-PURIN-6-YLAMINE -

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Basic information

EntryDatabase: PDB chemical components / ID: ADK
NameName: 3-methyl-3H-purin-6-ylamine / Synonyms: 3-METHYLADENINE

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Chemical information

Composition
Formula: C6H7N5 / Number of atoms: 18 / Formula weight: 149.153 / Formal charge: 0
Others

1p7m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ADK / Model coordinates PDB-ID: 1P7M
History
Create componentMay 6, 2003
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / 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 10.04N=1C2=C(N=CN(C2=NC=1)C)N
CACTVS 3.341Cn1cnc(N)c2ncnc12
OpenEye OEToolkits 1.5.0Cn1cnc(c-2ncnc12)N

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SMILES CANONICAL

CACTVS 3.341Cn1cnc(N)c2ncnc12
OpenEye OEToolkits 1.5.0Cn1cnc(c-2ncnc12)N

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InChI

InChI 1.03InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3

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InChIKey

InChI 1.03FSASIHFSFGAIJM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-methyl-3H-purin-6-amine
OpenEye OEToolkits 1.5.03-methylpurin-6-amine

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PDB entries

Showing all 6 items

PDB-1p7m:
SOLUTION STRUCTURE AND BASE PERTURBATION STUDIES REVEAL A NOVEL MODE OF ALKYLATED BASE RECOGNITION BY 3-METHYLADENINE DNA GLYCOSYLASE I

PDB-2ofi:
Crystal Structure of 3-methyladenine DNA Glycosylase I (TAG) bound to DNA/3mA

PDB-4ai5:
Crystal structure of Y16F of 3-methyladenine DNA glycosylase I (TAG) in complex with 3-methyladenine

PDB-4aia:
The structural basis of 3-methyladenine recognition by 3- methyladenine DNA glycosylase I (TAG) from Staphylococcus aureus

PDB-5cld:
Alkylpurine DNA glycosylase AlkD bound to DNA containing an oxocarbenium-intermediate analog and a free 3-methyladenine nucleobase

PDB-5cle:
Alkylpurine DNA glycosylase AlkD bound to DNA containing an abasic-site analog and a free 3-methyladenine nucleobase

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