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- ChemComp-PUA: ADENYLATE-3'-PHOSPHATE-[[2'-DEOXY-URIDINE-5'-PHOSPHATE]-3'-PHOSPHATE] -

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Basic information

EntryDatabase: PDB chemical components / ID: PUA
NameName: adenylate-3'-phosphate-[[2'-deoxy-uridine-5'-phosphate]-3'-phosphate]
Synonyms: U-PI-A-PI

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Chemical information

Composition
Formula: C19H27N7O20P4 / Number of atoms: 77 / Formula weight: 797.348 / Formal charge: 0
Others

1qhc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PUA / Model coordinates PDB-ID: 1QHC
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / 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=C1C=CN(C(=O)N1)C5OC(COP(=O)(O)O)C(OP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4OP(=O)(O)O)C5
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[CH]4C[CH](O[CH]4CO[P](O)(O)=O)N5C=CC(=O)NC5=O)[CH](O[P](O)(O)=O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4CC(OC4COP(=O)(O)O)N5C=CC(=O)NC5=O)OP(=O)(O)O)O)N

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SMILES CANONICAL

CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[C@H]4C[C@@H](O[C@@H]4CO[P](O)(O)=O)N5C=CC(=O)NC5=O)[C@@H](O[P](O)(O)=O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O)N5C=CC(=O)NC5=O)OP(=O)(O)O)O)N

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InChI

InChI 1.03InChI=1S/C19H27N7O20P4/c20-16-13-17(22-6-21-16)26(7-23-13)18-14(28)15(45-48(33,34)35)10(43-18)5-41-49(36,37)46-50(38,39)44-8-3-12(25-2-1-11(27)24-19(25)29)42-9(8)4-40-47(30,31)32/h1-2,6-10,12,14-15,18,28H,3-5H2,(H,36,37)(H,38,39)(H2,20,21,22)(H,24,27,29)(H2,30,31,32)(H2,33,34,35)/t8-,9+,10+,12+,14+,15+,18+/m0/s1

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InChIKey

InChI 1.03JIAJERGOUFOENU-LNAOLWRRSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (2R,3S,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-[(phosphonooxy)methyl]tetrahydrofuran-3-yl dihydrogen diphosphate (non-preferred name)
OpenEye OEToolkits 1.5.0[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methyl [[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxy-phosphoryl] hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-1qhc:
CRYSTAL STRUCTURE OF RIBONUCLEASE A IN COMPLEX WITH 5'-PHOSPHO-2'-DEOXYURIDINE-3'-PYROPHOSPHATE ADENOSINE-3'-PHOSPHATE

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