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- ChemComp-BAU: 1-((2-HYDROXYETHOXY)METHYL)-5-BENZYLPYRIMIDINE-2,4(1H,3H)-DIONE -

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Basic information

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

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Chemical information

Composition
Formula: C14H16N2O4 / Number of atoms: 36 / Formula weight: 276.288 / Formal charge: 0
Others

1u1c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BAU / Model coordinates PDB-ID: 1U1C
History
Create componentAug 9, 2004
Modify descriptorJun 4, 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 10.04O=C1C(=CN(C(=O)N1)COCCO)Cc2ccccc2
CACTVS 3.341OCCOCN1C=C(Cc2ccccc2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC2=CN(C(=O)NC2=O)COCCO

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SMILES CANONICAL

CACTVS 3.341OCCOCN1C=C(Cc2ccccc2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC2=CN(C(=O)NC2=O)COCCO

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InChI

InChI 1.03InChI=1S/C14H16N2O4/c17-6-7-20-10-16-9-12(13(18)15-14(16)19)8-11-4-2-1-3-5-11/h1-5,9,17H,6-8,10H2,(H,15,18,19)

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InChIKey

InChI 1.03SPJAGILXQBHHSZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-benzyl-1-[(2-hydroxyethoxy)methyl]pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.5.01-(2-hydroxyethoxymethyl)-5-(phenylmethyl)pyrimidine-2,4-dione

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PDB entries

Showing all 4 items

PDB-1u1c:
Structure of E. coli uridine phosphorylase complexed to 5-benzylacyclouridine (BAU)

PDB-3euf:
Crystal structure of BAU-bound human uridine phosphorylase 1

PDB-3p0e:
Structure of hUPP2 in an active conformation with bound 5-benzylacyclouridine

PDB-3p0f:
Structure of hUPP2 in an inactive conformation with bound 5-benzylacyclouridine

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