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- ChemComp-A9L: N-{2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: A9L
NameName: N-{2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}acetamide

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Chemical information

Composition
Formula: C22H24N2O7S / Number of atoms: 56 / Formula weight: 460.5 / Formal charge: 0
Others

6ik0
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A9L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6IK0
History
Create componentOct 25, 2018
Initial releaseJan 27, 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 12.01c1(cccc3c1C(N(C(CS(C)(=O)=O)c2cc(c(cc2)OC)OCC)C3=O)=O)NC(C)=O
CACTVS 3.385CCOc1cc(ccc1OC)[CH](C[S](C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O
OpenEye OEToolkits 2.0.6CCOc1cc(ccc1OC)C(CS(=O)(=O)C)N2C(=O)c3cccc(c3C2=O)NC(=O)C

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SMILES CANONICAL

CACTVS 3.385CCOc1cc(ccc1OC)[C@@H](C[S](C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O
OpenEye OEToolkits 2.0.6CCOc1cc(ccc1OC)[C@@H](CS(=O)(=O)C)N2C(=O)c3cccc(c3C2=O)NC(=O)C

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InChI

InChI 1.03InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/t17-/m1/s1

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InChIKey

InChI 1.03IMOZEMNVLZVGJZ-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}acetamide
OpenEye OEToolkits 2.0.6~{N}-[2-[(1~{S})-1-(3-ethoxy-4-methoxy-phenyl)-2-methylsulfonyl-ethyl]-1,3-bis(oxidanylidene)isoindol-4-yl]ethanamide

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PDB entries

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PDB-7cbq:
Crystal structure of PDE4D catalytic domain in complex with Apremilast

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