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- ChemComp-MSJ: N-{5-[(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methoxy]-2-methylp... -

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Basic information

EntryDatabase: PDB chemical components / ID: MSJ
NameName: N-{5-[(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methoxy]-2-methylpentan-2-yl}benzenesulfonamide

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Chemical information

Composition
Formula: C17H23N3O5S / Number of atoms: 49 / Formula weight: 381.447 / Formal charge: 0
Others

3arn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MSJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ARN
History
Create componentDec 6, 2010
Modify aromatic flagJun 4, 2011
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 12.01O=S(=O)(c1ccccc1)NC(C)(C)CCCOCN2C=CC(=O)NC2=O
CACTVS 3.370CC(C)(CCCOCN1C=CC(=O)NC1=O)N[S](=O)(=O)c2ccccc2
OpenEye OEToolkits 1.7.0CC(C)(CCCOCN1C=CC(=O)NC1=O)NS(=O)(=O)c2ccccc2

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SMILES CANONICAL

CACTVS 3.370CC(C)(CCCOCN1C=CC(=O)NC1=O)N[S](=O)(=O)c2ccccc2
OpenEye OEToolkits 1.7.0CC(C)(CCCOCN1C=CC(=O)NC1=O)NS(=O)(=O)c2ccccc2

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InChI

InChI 1.03InChI=1S/C17H23N3O5S/c1-17(2,19-26(23,24)14-7-4-3-5-8-14)10-6-12-25-13-20-11-9-15(21)18-16(20)22/h3-5,7-9,11,19H,6,10,12-13H2,1-2H3,(H,18,21,22)

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InChIKey

InChI 1.03RMYLCQFHDYJCJN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{5-[(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methoxy]-2-methylpentan-2-yl}benzenesulfonamide
OpenEye OEToolkits 1.7.0N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methyl-pentan-2-yl]benzenesulfonamide

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PDB entries

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PDB-3arn:
Human dUTPase in complex with novel uracil derivative

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