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- ChemComp-DCT: 2',3'-DIDEOXYCYTIDINE 5'-TRIPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: DCT
NameName: 2',3'-dideoxycytidine 5'-triphosphate

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Chemical information

Composition
Formula: C9H16N3O12P3 / Number of atoms: 43 / Formula weight: 451.158 / Formal charge: 0
Others

1bpy

DC

Type: DNA LINKING / PDB classification: ATOMN / One letter code: C / Three letter code: DCT / Model coordinates PDB-ID: 1BPY / Parent comp.: DC
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
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

CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2CC[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2
OpenEye OEToolkits 1.5.0C1CC(OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N

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SMILES CANONICAL

CACTVS 3.341NC1=NC(=O)N(C=C1)[C@H]2CC[C@@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)O2
OpenEye OEToolkits 1.5.0C1C[C@@H](O[C@@H]1CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N

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InChI

InChI 1.03InChI=1S/C9H16N3O12P3/c10-7-3-4-12(9(13)11-7)8-2-1-6(22-8)5-21-26(17,18)24-27(19,20)23-25(14,15)16/h3-4,6,8H,1-2,5H2,(H,17,18)(H,19,20)(H2,10,11,13)(H2,14,15,16)/t6-,8+/m0/s1

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InChIKey

InChI 1.03ARLKCWCREKRROD-POYBYMJQSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.5.0[(2S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate

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