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- ChemComp-W7B: 5-[2-(naphthalen-1-yl)ethyl]-2,6-dioxo-1,2,3,6- tetrahydropyrimid... -

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Basic information

EntryDatabase: PDB chemical components / ID: W7B
NameName: 5-[2-(naphthalen-1-yl)ethyl]-2,6-dioxo-1,2,3,6- tetrahydropyrimidine-4-carboxylic acid

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Chemical information

Composition
Formula: C17H14N2O4 / Number of atoms: 37 / Formula weight: 310.304 / Formal charge: 0
Others

3w72

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: W7B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3W72
History
Create componentMar 5, 2013
Initial releaseMar 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

CACTVS 3.370OC(=O)C1=C(CCc2cccc3ccccc23)C(=O)NC(=O)N1
OpenEye OEToolkits 1.7.6c1ccc2c(c1)cccc2CCC3=C(NC(=O)NC3=O)C(=O)O

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SMILES CANONICAL

CACTVS 3.370OC(=O)C1=C(CCc2cccc3ccccc23)C(=O)NC(=O)N1
OpenEye OEToolkits 1.7.6c1ccc2c(c1)cccc2CCC3=C(NC(=O)NC3=O)C(=O)O

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InChI

InChI 1.03InChI=1S/C17H14N2O4/c20-15-13(14(16(21)22)18-17(23)19-15)9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8-9H2,(H,21,22)(H2,18,19,20,23)

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InChIKey

InChI 1.03SLNOQVWHLSWYRT-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.65-(2-naphthalen-1-ylethyl)-2,4-bis(oxidanylidene)-1H-pyrimidine-6-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3w72:
Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with MII-4-107

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