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- ChemComp-Y46: N-(6-AMINO-1-BENZYL-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL)BE... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y46
NameName: N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)benzenesulfonamide

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Chemical information

Composition
Formula: C17H16N4O4S / Number of atoms: 42 / Formula weight: 372.398 / Formal charge: 0
Others

4asp
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y46 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ASP
History
Create componentMay 2, 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)(c1ccccc1)NC2=C(N)N(C(=O)NC2=O)Cc3ccccc3
CACTVS 3.385NC1=C(N[S](=O)(=O)c2ccccc2)C(=O)NC(=O)N1Cc3ccccc3
OpenEye OEToolkits 1.9.2c1ccc(cc1)CN2C(=C(C(=O)NC2=O)NS(=O)(=O)c3ccccc3)N

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SMILES CANONICAL

CACTVS 3.385NC1=C(N[S](=O)(=O)c2ccccc2)C(=O)NC(=O)N1Cc3ccccc3
OpenEye OEToolkits 1.9.2c1ccc(cc1)CN2C(=C(C(=O)NC2=O)NS(=O)(=O)c3ccccc3)N

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InChI

InChI 1.03InChI=1S/C17H16N4O4S/c18-15-14(20-26(24,25)13-9-5-2-6-10-13)16(22)19-17(23)21(15)11-12-7-3-1-4-8-12/h1-10,20H,11,18H2,(H,19,22,23)

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InChIKey

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

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PDB entries

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PDB-3zlk:
Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor

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