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- ChemComp-DUN: 2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-DIPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: DUN
NameName: 2'-deoxyuridine 5'-alpha,beta-imido-diphosphate
Synonyms: 2,4(1H,3H)-PYRIMIDINEDIONE; 1-[2-DEOXY-5-O-[HYDROXY(PHOSPHONOAMINO)PHOSPHINYL]-BETA-D-ERYTHRO-PENTOFURANOSYL]-

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Chemical information

Composition
Formula: C9H15N3O10P2 / Number of atoms: 39 / Formula weight: 387.177 / Formal charge: 0
Others

1w2y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DUN / Model coordinates PDB-ID: 1W2Y
History
Create componentJul 9, 2004
Modify descriptorJun 4, 2011
Modify synonymsDec 17, 2019
Modify synonymsJan 26, 2020
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

ACDLabs 10.04O=P(O)(O)NP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2O
CACTVS 3.341O[CH]1C[CH](O[CH]1CO[P](O)(=O)N[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(NP(=O)(O)O)O)O

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SMILES CANONICAL

CACTVS 3.341O[C@H]1C[C@@H](O[C@@H]1CO[P@@](O)(=O)N[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO[P@@](=O)(NP(=O)(O)O)O)O

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InChI

InChI 1.03InChI=1S/C9H15N3O10P2/c13-5-3-8(12-2-1-7(14)10-9(12)15)22-6(5)4-21-24(19,20)11-23(16,17)18/h1-2,5-6,8,13H,3-4H2,(H,10,14,15)(H4,11,16,17,18,19,20)/t5-,6+,8+/m0/s1

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InChIKey

InChI 1.03COFNIXBQVWFHTR-SHYZEUOFSA-N

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SYSTEMATIC NAME

ACDLabs 10.042'-deoxy-5'-O-[(R)-hydroxy(phosphonoamino)phosphoryl]uridine
OpenEye OEToolkits 1.5.0[[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]amino]phosphonic acid

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PDB entries

Showing all 4 items

PDB-1w2y:
The crystal structure of a complex of Campylobacter jejuni dUTPase with substrate analogue dUpNHp

PDB-2cje:
THE CRYSTAL STRUCTURE OF A COMPLEX OF Leishmania major DUTPASE WITH SUBSTRATE ANALOGUE DUPNHP

PDB-4dk4:
Crystal Structure of Trypanosoma brucei dUTPase with dUpNp, Ca2+ and Na+

PDB-4dkb:
Crystal Structure of Trypanosoma brucei dUTPase with dUpNp and Ca2+

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