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- ChemComp-JT5: N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(2-hydroxyethyl)glyci... -

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Basic information

EntryDatabase: PDB chemical components / ID: JT5
NameName: N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(2-hydroxyethyl)glycinamide

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Chemical information

Composition
Formula: C16H18N2O5S / Number of atoms: 42 / Formula weight: 350.39 / Formal charge: 0
Others

2jt5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JT5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2JT5
History
Create componentAug 14, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / PubChem / PubChem_TPharma / 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 10.04O=C(NO)CN(CCO)S(=O)(=O)c2ccc(c1ccccc1)cc2
CACTVS 3.341OCCN(CC(=O)NO)[S](=O)(=O)c1ccc(cc1)c2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2ccc(cc2)S(=O)(=O)N(CCO)CC(=O)NO

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SMILES CANONICAL

CACTVS 3.341OCCN(CC(=O)NO)[S](=O)(=O)c1ccc(cc1)c2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2ccc(cc2)S(=O)(=O)N(CCO)CC(=O)NO

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InChI

InChI 1.03InChI=1S/C16H18N2O5S/c19-11-10-18(12-16(20)17-21)24(22,23)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,19,21H,10-12H2,(H,17,20)

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InChIKey

InChI 1.03QQDWEVONJRXVDB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(2-hydroxyethyl)glycinamide
OpenEye OEToolkits 1.5.0N-hydroxy-2-[2-hydroxyethyl-(4-phenylphenyl)sulfonyl-amino]ethanamide

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PDB entries

Showing all 2 items

PDB-2jt5:
solution structure of matrix metalloproteinase 3 (MMP-3) in the presence of n-hydroxy-2-[n-(2-hydroxyethyl)biphenyl-4-sulfonamide] hydroxamic acid (MLC88)

PDB-3n2v:
Crystal structure of the catalytic domain of human MMP12 complexed with the inhibitor N-hydroxy-2-(N-hydroxyethyl)biphenyl-4-ylsulfonamido)acetamide

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