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- ChemComp-QSN: N-[6-(1H-imidazol-1-yl)-7-nitro-2,4-dioxo-1,4-dihydroquinazolin-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: QSN
NameName: N-[6-(1H-imidazol-1-yl)-7-nitro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]methanesulfonamide

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Chemical information

Composition
Formula: C12H10N6O6S / Number of atoms: 35 / Formula weight: 366.309 / Formal charge: 0
Others

3r7x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: QSN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3R7X
History
Create componentMar 29, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01[O-][N+](=O)c2c(n1ccnc1)cc3C(=O)N(C(=O)Nc3c2)NS(=O)(=O)C
CACTVS 3.370C[S](=O)(=O)NN1C(=O)Nc2cc(c(cc2C1=O)n3ccnc3)[N+]([O-])=O
OpenEye OEToolkits 1.7.0CS(=O)(=O)NN1C(=O)c2cc(c(cc2NC1=O)[N+](=O)[O-])n3ccnc3

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SMILES CANONICAL

CACTVS 3.370C[S](=O)(=O)NN1C(=O)Nc2cc(c(cc2C1=O)n3ccnc3)[N+]([O-])=O
OpenEye OEToolkits 1.7.0CS(=O)(=O)NN1C(=O)c2cc(c(cc2NC1=O)[N+](=O)[O-])n3ccnc3

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InChI

InChI 1.03InChI=1S/C12H10N6O6S/c1-25(23,24)15-17-11(19)7-4-9(16-3-2-13-6-16)10(18(21)22)5-8(7)14-12(17)20/h2-6,15H,1H3,(H,14,20)

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InChIKey

InChI 1.03CSIKZRHFFDICGQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[6-(1H-imidazol-1-yl)-7-nitro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]methanesulfonamide
OpenEye OEToolkits 1.7.0N-(6-imidazol-1-yl-7-nitro-2,4-dioxo-1H-quinazolin-3-yl)methanesulfonamide

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PDB entries

Showing all 1 items

PDB-3r7x:
Crystal Structure Analysis of a Quinazolinedione sulfonamide bound to human GluR2: A Novel Class of Competitive AMPA Receptor Antagonists with Oral Activity

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