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- ChemComp-KLJ: N-hydroxy-N~2~-{[2-(4-methoxyphenyl)ethyl]sulfonyl}glycinamide -

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Basic information

EntryDatabase: PDB chemical components / ID: KLJ
NameName: N-hydroxy-N~2~-{[2-(4-methoxyphenyl)ethyl]sulfonyl}glycinamide

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Chemical information

Composition
Formula: C11H16N2O5S / Number of atoms: 35 / Formula weight: 288.32 / Formal charge: 0
Others

3rtu
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KLJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RTU
History
Create componentMay 5, 2011
Modify formulaMay 5, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

ACDLabs 12.01O=C(NO)CNS(=O)(=O)CCc1ccc(OC)cc1
CACTVS 3.370COc1ccc(CC[S](=O)(=O)NCC(=O)NO)cc1
OpenEye OEToolkits 1.7.2COc1ccc(cc1)CCS(=O)(=O)NCC(=O)NO

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SMILES CANONICAL

CACTVS 3.370COc1ccc(CC[S](=O)(=O)NCC(=O)NO)cc1
OpenEye OEToolkits 1.7.2COc1ccc(cc1)CCS(=O)(=O)NCC(=O)NO

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InChI

InChI 1.03InChI=1S/C11H16N2O5S/c1-18-10-4-2-9(3-5-10)6-7-19(16,17)12-8-11(14)13-15/h2-5,12,15H,6-8H2,1H3,(H,13,14)

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InChIKey

InChI 1.03LMKSZZKXCRCXFM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-hydroxy-N~2~-{[2-(4-methoxyphenyl)ethyl]sulfonyl}glycinamide
OpenEye OEToolkits 1.7.22-[2-(4-methoxyphenyl)ethylsulfonylamino]-N-oxidanyl-ethanamide

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PDB entries

Showing all 1 items

PDB-4guy:
Human MMP12 catalytic domain in complex with*N*-Hydroxy-2-(2-(4-methoxyphenyl)ethylsulfonamido)acetamide

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