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- ChemComp-UA3: URACIL ARABINOSE-3'-PHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: UA3
NameName: uracil arabinose-3'-phosphate
Synonyms: 1-(3-O-PHOSPHONO-BETA-L-ARABINOFURANOSYL)PYRIMIDINE-2,4(1H,3H)-DIONE

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Chemical information

Composition
Formula: C9H13N2O9P / Number of atoms: 34 / Formula weight: 324.181 / Formal charge: 0
Others

1w4o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: UA3 / Model coordinates PDB-ID: 1W4O
History
Create componentJul 27, 2004
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / Nikkaji / PubChem / PubChem_TPharma / 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=C1NC(=O)N(C=C1)C2OC(C(OP(=O)(O)O)C2O)CO
CACTVS 3.341OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)OP(=O)(O)O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6+,7-,8-/m1/s1

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InChIKey

InChI 1.03FOGRQMPFHUHIGU-PXBUCIJWSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-(3-O-phosphono-beta-D-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.5.0[(3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

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PDB entries

Showing all 2 items

PDB-1w4o:
Binding of Nonnatural 3'-Nucleotides to Ribonuclease A

PDB-3djp:
Bovine Seminal Ribonuclease- Uridine 3' phosphate complex

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