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- ChemComp-UPC: 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]m... -

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Basic information

EntryDatabase: PDB chemical components / ID: UPC
NameName: 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]uridine

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Chemical information

Composition
Formula: C10H17N2O13P3 / Number of atoms: 45 / Formula weight: 466.169 / Formal charge: 0
Others

3spy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: UPC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SPY
History
Create componentJul 11, 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

ACDLabs 12.01O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2O
CACTVS 3.370O[CH]1C[CH](O[CH]1CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.2C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O

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SMILES CANONICAL

CACTVS 3.370O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.2C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO[P@@](=O)(C[P@@](=O)(O)OP(=O)(O)O)O)O

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InChI

InChI 1.03InChI=1S/C10H17N2O13P3/c13-6-3-9(12-2-1-8(14)11-10(12)15)24-7(6)4-23-26(16,17)5-27(18,19)25-28(20,21)22/h1-2,6-7,9,13H,3-5H2,(H,16,17)(H,18,19)(H,11,14,15)(H2,20,21,22)/t6-,7+,9+/m0/s1

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InChIKey

InChI 1.03CLYYXAGDTAZMBH-LKEWCRSYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]uridine
OpenEye OEToolkits 1.7.2[(2R,3S,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-[[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid

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PDB entries

Showing all 3 items

PDB-3spy:
RB69 DNA Polymerase(L415A/L561A/S565G/Y567A) Ternary Complex with dUpCpp Opposite dA

PDB-3spz:
DNA Polymerase(L415A/L561A/S565G/Y567A) Ternary Complex with dUpCpp Opposite dA (Ca2+)

PDB-4m28:
UDP-Glucose Pyrophosphorylase from Leishmania major in complex with UTP analog dUpCpp

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