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- ChemComp-N6A: N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N... -

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Basic information

EntryDatabase: PDB chemical components / ID: N6A
NameName: N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbenzenesulfonamide

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Chemical information

Composition
Formula: C18H18N4O4S / Number of atoms: 45 / Formula weight: 386.425 / Formal charge: 0
Others

4asj

Type: non-polymer / PDB classification: HETAIN / Three letter code: N6A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ASJ
History
Create componentMay 1, 2012
Initial releaseOct 26, 2012
Modify descriptorSep 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=S(=O)(c1ccccc1)N(C2=C(N)N(C(=O)NC2=O)Cc3ccccc3)C
CACTVS 3.385CN(C1=C(N)N(Cc2ccccc2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3
OpenEye OEToolkits 1.9.2CN(C1=C(N(C(=O)NC1=O)Cc2ccccc2)N)S(=O)(=O)c3ccccc3

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SMILES CANONICAL

CACTVS 3.385CN(C1=C(N)N(Cc2ccccc2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3
OpenEye OEToolkits 1.9.2CN(C1=C(N(C(=O)NC1=O)Cc2ccccc2)N)S(=O)(=O)c3ccccc3

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InChI

InChI 1.03InChI=1S/C18H18N4O4S/c1-21(27(25,26)14-10-6-3-7-11-14)15-16(19)22(18(24)20-17(15)23)12-13-8-4-2-5-9-13/h2-11H,12,19H2,1H3,(H,20,23,24)

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InChIKey

InChI 1.03NTXAKLDOOQBMCR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbenzenesulfonamide
OpenEye OEToolkits 1.9.2N-[6-azanyl-2,4-bis(oxidanylidene)-1-(phenylmethyl)pyrimidin-5-yl]-N-methyl-benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-4asj:
Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor

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