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- ChemComp-N73: (2~{R})-3-methyl-~{N}-oxidanylidene-2-[(4-phenylphenyl)sulfonyl-p... -

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Basic information

EntryDatabase: PDB chemical components / ID: N73
NameName: (2~{R})-3-methyl-~{N}-oxidanylidene-2-[(4-phenylphenyl)sulfonyl-propan-2-yloxy-amino]butanamide

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Chemical information

Composition
Formula: C20H24N2O5S / Number of atoms: 52 / Formula weight: 404.48 / Formal charge: 0
Others

4xct

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N73 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XCT
History
Create componentDec 19, 2014
Initial releaseApr 22, 2015
Other modificationMay 17, 2019
External linksUniChem / ChemSpider / 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

CACTVS 3.385CC(C)ON([CH](C(C)C)C(=O)N=O)[S](=O)(=O)c1ccc(cc1)c2ccccc2
OpenEye OEToolkits 2.0.7CC(C)C(C(=O)N=O)N(OC(C)C)S(=O)(=O)c1ccc(cc1)c2ccccc2

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SMILES CANONICAL

CACTVS 3.385CC(C)ON([C@H](C(C)C)C(=O)N=O)[S](=O)(=O)c1ccc(cc1)c2ccccc2
OpenEye OEToolkits 2.0.7CC(C)[C@H](C(=O)N=O)N(OC(C)C)S(=O)(=O)c1ccc(cc1)c2ccccc2

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InChI

InChI 1.03InChI=1S/C20H24N2O5S/c1-14(2)19(20(23)21-24)22(27-15(3)4)28(25,26)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-15,19H,1-4H3/t19-/m1/s1

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InChIKey

InChI 1.03JYURKDGMICGTJM-LJQANCHMSA-N

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PDB entries

Showing all 1 items

PDB-4xct:
Crystal structure of a hydroxamate based inhibitor ARP101 (EN73) in complex with the MMP-9 catalytic domain.

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