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- ChemComp-NRS: N-methyl-N-(naphthalen-2-yl)-2,3-dioxo-1,2,3,4-tetrahydroquinoxal... -

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Basic information

EntryDatabase: PDB chemical components / ID: NRS
NameName: N-methyl-N-(naphthalen-2-yl)-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamide

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Chemical information

Composition
Formula: C19H15N3O4S / Number of atoms: 42 / Formula weight: 381.405 / Formal charge: 0
Others

6p3t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NRS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6P3T
History
Create componentMay 28, 2019
Initial releaseSep 4, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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(c1ccc2c(c1)NC(C(N2)=O)=O)(N(C)c3ccc4c(c3)cccc4)=O
CACTVS 3.385CN(c1ccc2ccccc2c1)[S](=O)(=O)c3ccc4NC(=O)C(=O)Nc4c3
OpenEye OEToolkits 2.0.7CN(c1ccc2ccccc2c1)S(=O)(=O)c3ccc4c(c3)NC(=O)C(=O)N4

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SMILES CANONICAL

CACTVS 3.385CN(c1ccc2ccccc2c1)[S](=O)(=O)c3ccc4NC(=O)C(=O)Nc4c3
OpenEye OEToolkits 2.0.7CN(c1ccc2ccccc2c1)S(=O)(=O)c3ccc4c(c3)NC(=O)C(=O)N4

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InChI

InChI 1.03InChI=1S/C19H15N3O4S/c1-22(14-7-6-12-4-2-3-5-13(12)10-14)27(25,26)15-8-9-16-17(11-15)21-19(24)18(23)20-16/h2-11H,1H3,(H,20,23)(H,21,24)

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InChIKey

InChI 1.03HSAXTPZNMSIOAI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-methyl-N-(naphthalen-2-yl)-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamide
OpenEye OEToolkits 2.0.7~{N}-methyl-~{N}-naphthalen-2-yl-2,3-bis(oxidanylidene)-1,4-dihydroquinoxaline-6-sulfonamide

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PDB entries

Showing all 1 items

PDB-6p3t:
Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT449

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