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- ChemComp-KKT: 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: KKT
NameName: N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbutane-1-sulfonamide

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Chemical information

Composition
Formula: C16H22N4O4S / Number of atoms: 47 / Formula weight: 366.435 / Formal charge: 0
Others

4b4g

Type: non-polymer / PDB classification: HETAIN / Three letter code: KKT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4B4G
History
Create componentJul 30, 2012
Modify nameAug 1, 2012
Initial releaseOct 26, 2012
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / 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 12.01O=S(=O)(N(C1=C(N)N(C(=O)NC1=O)Cc2ccccc2)C)CCCC
CACTVS 3.385CCCC[S](=O)(=O)N(C)C1=C(N)N(Cc2ccccc2)C(=O)NC1=O
OpenEye OEToolkits 1.9.2CCCCS(=O)(=O)N(C)C1=C(N(C(=O)NC1=O)Cc2ccccc2)N

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C16H22N4O4S/c1-3-4-10-25(23,24)19(2)13-14(17)20(16(22)18-15(13)21)11-12-8-6-5-7-9-12/h5-9H,3-4,10-11,17H2,1-2H3,(H,18,21,22)

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InChIKey

InChI 1.03ILRSJTONHWLJFH-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-methylbutane-1-sulfonamide
OpenEye OEToolkits 1.9.2N-[6-azanyl-2,4-bis(oxidanylidene)-1-(phenylmethyl)pyrimidin-5-yl]-N-methyl-butane-1-sulfonamide

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PDB entries

Showing all 1 items

PDB-4b4g:
Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor

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