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- ChemComp-S76: 6-(METHYLAMINO)-1H-PYRIMIDINE-2,4-DIONE -

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Basic information

EntryDatabase: PDB chemical components / ID: S76
NameName: 6-(methylamino)-1H-pyrimidine-2,4-dione

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Chemical information

Composition
Formula: C5H7N3O2 / Number of atoms: 17 / Formula weight: 141.128 / Formal charge: 0
Others

5fso

Type: non-polymer / PDB classification: HETAIN / Three letter code: S76 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FSO
History
Create componentJan 6, 2016
Initial releaseJan 18, 2017
External linksUniChem / ChemSpider / Brenda / ChemicalBook / CompTox / PubChem / 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 3.385CNC1=CC(=O)NC(=O)N1
OpenEye OEToolkits 1.7.6CNC1=CC(=O)NC(=O)N1

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SMILES CANONICAL

CACTVS 3.385CNC1=CC(=O)NC(=O)N1
OpenEye OEToolkits 1.7.6CNC1=CC(=O)NC(=O)N1

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InChI

InChI 1.03InChI=1S/C5H7N3O2/c1-6-3-2-4(9)8-5(10)7-3/h2H,1H3,(H3,6,7,8,9,10)

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InChIKey

InChI 1.03ISUVRRPGXQIRDM-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.66-(methylamino)-1H-pyrimidine-2,4-dione

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PDB entries

Showing all 1 items

PDB-5fso:
MTH1 substrate recognition: Complex with a methylaminopyrimidinedione.

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