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- ChemComp-BBE: 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: BBE
NameName: N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N,3-dimethylbenzenesulfonamide

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Chemical information

Composition
Formula: C19H20N4O4S / Number of atoms: 48 / Formula weight: 400.452 / Formal charge: 0
Others

4b5b

Type: non-polymer / PDB classification: HETAIN / Three letter code: BBE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4B5B
History
Create componentAug 3, 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)(c1cc(ccc1)C)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)c3cccc(C)c3
OpenEye OEToolkits 1.9.2Cc1cccc(c1)S(=O)(=O)N(C)C2=C(N(C(=O)NC2=O)Cc3ccccc3)N

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SMILES CANONICAL

CACTVS 3.385CN(C1=C(N)N(Cc2ccccc2)C(=O)NC1=O)[S](=O)(=O)c3cccc(C)c3
OpenEye OEToolkits 1.9.2Cc1cccc(c1)S(=O)(=O)N(C)C2=C(N(C(=O)NC2=O)Cc3ccccc3)N

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InChI

InChI 1.03InChI=1S/C19H20N4O4S/c1-13-7-6-10-15(11-13)28(26,27)22(2)16-17(20)23(19(25)21-18(16)24)12-14-8-4-3-5-9-14/h3-11H,12,20H2,1-2H3,(H,21,24,25)

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InChIKey

InChI 1.03BMPTWGBWJRVEGN-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,3-dimethylbenzenesulfonamide
OpenEye OEToolkits 1.9.2N-[6-azanyl-2,4-bis(oxidanylidene)-1-(phenylmethyl)pyrimidin-5-yl]-N,3-dimethyl-benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-4b5b:
Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor

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