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- ChemComp-5CM: 5-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: 5CM
NameName: 5-methyl-2'-deoxy-cytidine-5'-monophosphate

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Chemical information

Composition
Formula: C10H16N3O7P / Number of atoms: 37 / Formula weight: 321.224 / Formal charge: 0
Others

1bsu

DC

Type: DNA LINKING / PDB classification: ATOMN / One letter code: C / Three letter code: 5CM / Model coordinates PDB-ID: 1BSU / Parent comp.: DC
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEBI / ChemicalBook / CompTox / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / 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

ACDLabs 10.04O=C1N=C(N)C(=CN1C2OC(C(O)C2)COP(=O)(O)O)C
CACTVS 3.341CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1N
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.341CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

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InChIKey

InChI 1.03RGDVNLHBCKWZDA-XLPZGREQSA-N

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SYSTEMATIC NAME

ACDLabs 10.042'-deoxy-5-methylcytidine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.5.0[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxo-pyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-6sqw:
Mouse dCTPase in complex with 5-Me-dCMP

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