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- ChemComp-DDY: 2',3'-DIDEOXYCYTOSINE-5'-DIPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: DDY
NameName: 2',3'-dideoxycytosine-5'-diphosphate / Synonyms: DDCDP

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Chemical information

Composition
Formula: C9H15N3O9P2 / Number of atoms: 38 / Formula weight: 371.178 / Formal charge: 0
Others

1s9f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DDY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1S9F
History
Create componentApr 19, 2004
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEMBL / 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 12.01O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CC2
CACTVS 3.370NC1=NC(=O)N(C=C1)[CH]2CC[CH](CO[P](O)(=O)O[P](O)(O)=O)O2
OpenEye OEToolkits 1.7.0C1CC(OC1COP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N

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SMILES CANONICAL

CACTVS 3.370NC1=NC(=O)N(C=C1)[C@H]2CC[C@@H](CO[P](O)(=O)O[P](O)(O)=O)O2
OpenEye OEToolkits 1.7.0C1C[C@@H](O[C@@H]1CO[P@@](=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N

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InChI

InChI 1.03InChI=1S/C9H15N3O9P2/c10-7-3-4-12(9(13)11-7)8-2-1-6(20-8)5-19-23(17,18)21-22(14,15)16/h3-4,6,8H,1-2,5H2,(H,17,18)(H2,10,11,13)(H2,14,15,16)/t6-,8+/m0/s1

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InChIKey

InChI 1.03FVSQWXITYSICAK-POYBYMJQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(2S,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl trihydrogen diphosphate
OpenEye OEToolkits 1.7.0[(2S,5R)-5-(4-azanyl-2-oxo-pyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-1s9f:
DPO with AT matched

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