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- ChemComp-YYY: DEOXYCYTIDINE DIPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: YYY
NameName: deoxycytidine diphosphate

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Chemical information

Composition
Formula: C9H15N3O10P2 / Number of atoms: 39 / Formula weight: 387.177 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: YYY
History
Create componentAug 31, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEBI / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / 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=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CC2O
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(O)=O)O2
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

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InChIKey

InChI 1.03FTDHDKPUHBLBTL-SHYZEUOFSA-N

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SYSTEMATIC NAME

ACDLabs 10.042'-deoxycytidine 5'-(trihydrogen diphosphate)
OpenEye OEToolkits 1.5.0[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate

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PDB entries

Showing all 5 items

PDB-2j4h:
Crystal structure of a H121A Escherichia coli dCTP deaminase mutant enzyme

PDB-3evm:
Crystal structure of the Mimivirus NDK +Kpn-N62L-R107G triple mutant complexed with dCDP

PDB-4qwb:
CRYSTAL STRUCTURE of DPO4 LINKER REGION P236A MUTANT WITH AN INCOMING D-dCDP

PDB-4uog:
Crystallographic structure of nucleoside diphosphate kinase from Litopenaeus vannamei complexed with dCDP

PDB-6nkb:
Crystal structure of Dethiobiotin Synthetase from Mycobacterium tuberculosis in complex with 2'-deoxycytidine diphosphate

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