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- ChemComp-M8S: 2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-(4-sulfamoylpheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: M8S
NameName: 2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-(4-sulfamoylphenyl)acetamide

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Chemical information

Composition
Formula: C17H22N4O5S / Number of atoms: 49 / Formula weight: 394.445 / Formal charge: 0
Others

6oe0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M8S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OE0
History
Create componentMar 27, 2019
Initial releaseJun 12, 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 12.01c1cc(ccc1NC(CN3C(=O)C2(CCCCCC2)NC3=O)=O)S(N)(=O)=O
CACTVS 3.385N[S](=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1NC(=O)CN2C(=O)C3(CCCCCC3)NC2=O)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1NC(=O)CN2C(=O)C3(CCCCCC3)NC2=O)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C17H22N4O5S/c18-27(25,26)13-7-5-12(6-8-13)19-14(22)11-21-15(23)17(20-16(21)24)9-3-1-2-4-10-17/h5-8H,1-4,9-11H2,(H,19,22)(H,20,24)(H2,18,25,26)

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InChIKey

InChI 1.03WALKBCDYHSEIBJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-(4-sulfamoylphenyl)acetamide
OpenEye OEToolkits 2.0.72-[2,4-bis(oxidanylidene)-1,3-diazaspiro[4.6]undecan-3-yl]-~{N}-(4-sulfamoylphenyl)ethanamide

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PDB entries

Showing all 1 items

PDB-6oe0:
Benzensulfonamides bearing spyrohydantoin moieties act as potent inhibitors of human carbonic anhydrases II and VII and show neuropathic pain attenuating effects

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