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- ChemComp-HS5: 2-[(4-fluorophenyl)sulfonyl-(2-hydroxyethyl)amino]-N-oxo-ethanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: HS5
NameName: 2-[(4-fluorophenyl)sulfonyl-(2-hydroxyethyl)amino]-N-oxo-ethanamide
Synonyms: 4-fluoro-N-(2-hydroxyethyl)-N-(2-nitroso-2-oxoethyl)benzenesulfonamide

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Chemical information

Composition
Formula: C10H11FN2O5S / Number of atoms: 30 / Formula weight: 290.268 / Formal charge: 0
Others

3f18

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HS5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3F18
History
Create componentNov 4, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04O=S(=O)(c1ccc(F)cc1)N(CC(=O)N=O)CCO
CACTVS 3.341OCCN(CC(=O)N=O)[S](=O)(=O)c1ccc(F)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1F)S(=O)(=O)N(CCO)CC(=O)N=O

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SMILES CANONICAL

CACTVS 3.341OCCN(CC(=O)N=O)[S](=O)(=O)c1ccc(F)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1F)S(=O)(=O)N(CCO)CC(=O)N=O

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InChI

InChI 1.03InChI=1S/C10H11FN2O5S/c11-8-1-3-9(4-2-8)19(17,18)13(5-6-14)7-10(15)12-16/h1-4,14H,5-7H2

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InChIKey

InChI 1.03XNNFYDODDRKLAF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N~2~-[(4-fluorophenyl)sulfonyl]-N~2~-(2-hydroxyethyl)-N-oxoglycinamide
OpenEye OEToolkits 1.5.02-[(4-fluorophenyl)sulfonyl-(2-hydroxyethyl)amino]-N-oxo-ethanamide

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PDB entries

Showing all 1 items

PDB-3f18:
Crystal structure of the catalytic domain of human MMP12 complexed with the inhibitor 4-fluoro-N-(2-hydroxyethyl)-N-(2-nitroso-2-oxoethyl)benzenesulfonamide

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