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- ChemComp-182: 1-((2-HYDROXYETHOXY)METHYL)-5-(PHENYLSELANYL)PYRIMIDINE-2,4(1H,3H... -

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Basic information

EntryDatabase: PDB chemical components / ID: 182
NameName: 1-((2-hydroxyethoxy)methyl)-5-(phenylselanyl)pyrimidine-2,4(1H,3H)-dione

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Chemical information

Composition
Formula: C13H14N2O4Se / Number of atoms: 34 / Formula weight: 341.221 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 182
History
Create componentAug 9, 2004
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / CompTox / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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=C2C([Se]c1ccccc1)=CN(C(=O)N2)COCCO
CACTVS 3.341OCCOCN1C=C([Se]c2ccccc2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)[Se]C2=CN(C(=O)NC2=O)COCCO

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SMILES CANONICAL

CACTVS 3.341OCCOCN1C=C([Se]c2ccccc2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)[Se]C2=CN(C(=O)NC2=O)COCCO

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InChI

InChI 1.03InChI=1S/C13H14N2O4Se/c16-6-7-19-9-15-8-11(12(17)14-13(15)18)20-10-4-2-1-3-5-10/h1-5,8,16H,6-7,9H2,(H,14,17,18)

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InChIKey

InChI 1.03KFSPSGWABMNFIY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-[(2-hydroxyethoxy)methyl]-5-(phenylselanyl)pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.5.01-(2-hydroxyethoxymethyl)-5-phenylselanyl-pyrimidine-2,4-dione

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PDB entries

Showing all 1 items

PDB-1u1e:
Structure of e. coli uridine phosphorylase complexed to 5(phenylseleno)acyclouridine (PSAU)

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