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- ChemComp-W7D: 5-[2-(8-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: W7D
NameName: 5-[2-(8-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

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Chemical information

Composition
Formula: C18H16N2O5 / Number of atoms: 41 / Formula weight: 340.33 / Formal charge: 0
Others

3w7d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: W7D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3W7D
History
Create componentMar 12, 2013
Initial releaseMar 5, 2014
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 12.01O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2c(OC)cccc2cc3
CACTVS 3.370COc1cccc2ccc(CCC3=C(NC(=O)NC3=O)C(O)=O)cc12
OpenEye OEToolkits 1.7.6COc1cccc2c1cc(cc2)CCC3=C(NC(=O)NC3=O)C(=O)O

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SMILES CANONICAL

CACTVS 3.370COc1cccc2ccc(CCC3=C(NC(=O)NC3=O)C(O)=O)cc12
OpenEye OEToolkits 1.7.6COc1cccc2c1cc(cc2)CCC3=C(NC(=O)NC3=O)C(=O)O

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InChI

InChI 1.03InChI=1S/C18H16N2O5/c1-25-14-4-2-3-11-7-5-10(9-13(11)14)6-8-12-15(17(22)23)19-18(24)20-16(12)21/h2-5,7,9H,6,8H2,1H3,(H,22,23)(H2,19,20,21,24)

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InChIKey

InChI 1.03OBSDXASMOUFNPX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[2-(8-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
OpenEye OEToolkits 1.7.65-[2-(8-methoxynaphthalen-2-yl)ethyl]-2,4-bis(oxidanylidene)-1H-pyrimidine-6-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3w7d:
Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with MII-5-170

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