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- ChemComp-HKX: N-[6-amino-1-(3-bromobenzyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidi... -

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Basic information

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

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Chemical information

Composition
Formula: C18H17BrN4O4S / Number of atoms: 45 / Formula weight: 465.321 / Formal charge: 0
Others

5fuh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HKX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FUH
History
Create componentJan 28, 2016
Initial releaseFeb 22, 2017
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=C1NC(=O)N(C(=C1N(C)S(=O)(c2ccccc2)=O)N)Cc3cc(ccc3)Br
CACTVS 3.385CN(C1=C(N)N(Cc2cccc(Br)c2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3
OpenEye OEToolkits 1.7.6CN(C1=C(N(C(=O)NC1=O)Cc2cccc(c2)Br)N)S(=O)(=O)c3ccccc3

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SMILES CANONICAL

CACTVS 3.385CN(C1=C(N)N(Cc2cccc(Br)c2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3
OpenEye OEToolkits 1.7.6CN(C1=C(N(C(=O)NC1=O)Cc2cccc(c2)Br)N)S(=O)(=O)c3ccccc3

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InChI

InChI 1.03InChI=1S/C18H17BrN4O4S/c1-22(28(26,27)14-8-3-2-4-9-14)15-16(20)23(18(25)21-17(15)24)11-12-6-5-7-13(19)10-12/h2-10H,11,20H2,1H3,(H,21,24,25)

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InChIKey

InChI 1.03PEHHUNVSTKGHKH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[6-amino-1-(3-bromobenzyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]-N-methylbenzenesulfonamide
OpenEye OEToolkits 1.7.6N-[6-azanyl-1-[(3-bromophenyl)methyl]-2,4-bis(oxidanylidene)pyrimidin-5-yl]-N-methyl-benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-5fuh:
Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor

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