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- ChemComp-ME6: [(2R,3S,5R)-5-(4-azanyl-3-methyl-2-oxo-pyrimidin-3-ium-1-yl)-3-hy... -

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Basic information

EntryDatabase: PDB chemical components / ID: ME6
NameName: [(2R,3S,5R)-5-(4-azanyl-3-methyl-2-oxo-pyrimidin-3-ium-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate

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Chemical information

Composition
Formula: C10H17N3O7P / Number of atoms: 38 / Formula weight: 322.232 / Formal charge: 1
Others

3h8x

DC

Type: DNA linking / PDB classification: ATOMN / Three letter code: ME6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3H8X / Parent comp.: DC
History
Create componentMay 21, 2009
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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 3.352C[N+]1=C(N)C=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C1=O
OpenEye OEToolkits 1.6.1C[N+]1=C(C=CN(C1=O)C2CC(C(O2)COP(=O)(O)O)O)N

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SMILES CANONICAL

CACTVS 3.352C[N+]1=C(N)C=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C1=O
OpenEye OEToolkits 1.6.1C[N+]1=C(C=CN(C1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O)N

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InChI

InChI 1.03InChI=1S/C10H16N3O7P/c1-12-8(11)2-3-13(10(12)15)9-4-6(14)7(20-9)5-19-21(16,17)18/h2-3,6-7,9,11,14H,4-5H2,1H3,(H2,16,17,18)/p+1/t6-,7+,9+/m0/s1

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InChIKey

InChI 1.03SXDBYGVVLMSJDZ-LKEWCRSYSA-O

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1[(2R,3S,5R)-5-(4-azanyl-3-methyl-2-oxo-pyrimidin-3-ium-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-8jnr:
Crystal structure of human ALKBH3 bound to 3mC containing ssDNA through distal crosslink

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