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- ChemComp-PFD: 5-(2-ETHOXYETHYL)-5-[4-(4-FLUOROPHENOXY)PHENOXY]PYRIMIDINE-2,4,6(... -

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Basic information

EntryDatabase: PDB chemical components / ID: PFD
NameName: 5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]pyrimidine-2,4,6(1H,3H,5H)-trione

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Chemical information

Composition
Formula: C20H19FN2O6 / Number of atoms: 48 / Formula weight: 402.373 / Formal charge: 0
Others

1you

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PFD / Model coordinates PDB-ID: 1YOU
History
Create componentFeb 7, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / DrugBank / GtoPharmacology / PubChem / 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=C3NC(=O)NC(=O)C3(Oc2ccc(Oc1ccc(F)cc1)cc2)CCOCC
CACTVS 3.341CCOCCC1(Oc2ccc(Oc3ccc(F)cc3)cc2)C(=O)NC(=O)NC1=O
OpenEye OEToolkits 1.5.0CCOCCC1(C(=O)NC(=O)NC1=O)Oc2ccc(cc2)Oc3ccc(cc3)F

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SMILES CANONICAL

CACTVS 3.341CCOCCC1(Oc2ccc(Oc3ccc(F)cc3)cc2)C(=O)NC(=O)NC1=O
OpenEye OEToolkits 1.5.0CCOCCC1(C(=O)NC(=O)NC1=O)Oc2ccc(cc2)Oc3ccc(cc3)F

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InChI

InChI 1.03InChI=1S/C20H19FN2O6/c1-2-27-12-11-20(17(24)22-19(26)23-18(20)25)29-16-9-7-15(8-10-16)28-14-5-3-13(21)4-6-14/h3-10H,2,11-12H2,1H3,(H2,22,23,24,25,26)

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InChIKey

InChI 1.03XRSYNYGEEYTXJV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]pyrimidine-2,4,6(1H,3H,5H)-trione
OpenEye OEToolkits 1.5.05-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]-1,3-diazinane-2,4,6-trione

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PDB entries

Showing all 1 items

PDB-1you:
Crystal structure of the catalytic domain of MMP-13 complexed with a potent pyrimidinetrione inhibitor

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