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- ChemComp-P3I: N-(6-Amino-1-(2-bromobenzyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: P3I
NameName: N-(6-Amino-1-(2-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

5fts

Type: non-polymer / PDB classification: HETAIN / Three letter code: P3I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FTS
History
Create componentJan 14, 2016
Other modificationFeb 10, 2016
Initial releaseFeb 22, 2017
External linksUniChem / ChemSpider / 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

CACTVS 3.385CN(C1=C(N)N(Cc2ccccc2Br)C(=O)NC1=O)[S](=O)(=O)c3ccccc3
OpenEye OEToolkits 1.7.6CN(C1=C(N(C(=O)NC1=O)Cc2ccccc2Br)N)S(=O)(=O)c3ccccc3

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SMILES CANONICAL

CACTVS 3.385CN(C1=C(N)N(Cc2ccccc2Br)C(=O)NC1=O)[S](=O)(=O)c3ccccc3
OpenEye OEToolkits 1.7.6CN(C1=C(N(C(=O)NC1=O)Cc2ccccc2Br)N)S(=O)(=O)c3ccccc3

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InChI

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

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InChIKey

InChI 1.03WBWGAIAXWOULFV-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6N-[6-azanyl-1-[(2-bromophenyl)methyl]-2,4-bis(oxidanylidene)pyrimidin-5-yl]-N-methyl-benzenesulfonamide

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PDB entries

Showing all 1 items

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

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