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- ChemComp-E41: N-hydroxy-N^2^-(3-methylbutyl)-N^2^-(naphthalen-2-ylsulfonyl)-D-v... -

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Basic information

EntryDatabase: PDB chemical components / ID: E41
NameName: N-hydroxy-N^2^-(3-methylbutyl)-N^2^-(naphthalen-2-ylsulfonyl)-D-valinamide

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Chemical information

Composition
Formula: C20H28N2O4S / Number of atoms: 55 / Formula weight: 392.512 / Formal charge: 0
Others

3zxh

Type: non-polymer / PDB classification: HETAIN / Three letter code: E41 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZXH
History
Create componentAug 10, 2011
Modify nameAug 11, 2011
Modify descriptorSep 5, 2014
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 12.01O=C(NO)C(N(CCC(C)C)S(=O)(=O)c2ccc1c(cccc1)c2)C(C)C
CACTVS 3.385CC(C)CCN([CH](C(C)C)C(=O)NO)[S](=O)(=O)c1ccc2ccccc2c1
OpenEye OEToolkits 1.9.2CC(C)CCN(C(C(C)C)C(=O)NO)S(=O)(=O)c1ccc2ccccc2c1

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SMILES CANONICAL

CACTVS 3.385CC(C)CCN([C@H](C(C)C)C(=O)NO)[S](=O)(=O)c1ccc2ccccc2c1
OpenEye OEToolkits 1.9.2CC(C)CCN([C@H](C(C)C)C(=O)NO)S(=O)(=O)c1ccc2ccccc2c1

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InChI

InChI 1.03InChI=1S/C20H28N2O4S/c1-14(2)11-12-22(19(15(3)4)20(23)21-24)27(25,26)18-10-9-16-7-5-6-8-17(16)13-18/h5-10,13-15,19,24H,11-12H2,1-4H3,(H,21,23)/t19-/m1/s1

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InChIKey

InChI 1.03MRJCPNBIHXIUFQ-LJQANCHMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-hydroxy-N~2~-(3-methylbutyl)-N~2~-(naphthalen-2-ylsulfonyl)-D-valinamide
OpenEye OEToolkits 1.9.2(2R)-3-methyl-2-[3-methylbutyl(naphthalen-2-ylsulfonyl)amino]-N-oxidanyl-butanamide

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PDB entries

Showing all 1 items

PDB-3zxh:
MMP-13 complexed with 2-Napthylsulfonamide hydroxamic acid inhibitor

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