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A9L : Summary
Code 
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A9L
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One-letter code 
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X
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Molecule name 
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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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Systematic names 
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Formula 
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C22 H24 N2 O7 S
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Formal charge 
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0
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Molecular weight 
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460.5 Da
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SMILES 
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c1(cccc3c1C(N(C(CS(C)(=O)=O)c2cc(c(cc2)OC)OCC)C3=O)=O)NC(C)=O |
SMILES
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CACTVS |
3.385 |
CCOc1cc(ccc1OC)[CH](C[S](C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CCOc1cc(ccc1OC)C(CS(=O)(=O)C)N2C(=O)c3cccc(c3C2=O)NC(=O)C |
Canonical SMILES
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CACTVS |
3.385 |
CCOc1cc(ccc1OC)[C@@H](C[S](C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CCOc1cc(ccc1OC)[C@@H](CS(=O)(=O)C)N2C(=O)c3cccc(c3C2=O)NC(=O)C |
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IUPAC InChI  | InChI=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 |
IUPAC InChI key  | IMOZEMNVLZVGJZ-QGZVFWFLSA-N |
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wwPDB Information |
Atom count 
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56 (32 without Hydrogen)
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Polymer type 
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Bound ligand
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Type description 
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NON-POLYMER
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Type code 
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HETAIN
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Is modified 
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No
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Standard parent 
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Not Assigned
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Defined at 
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2018-10-25
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Last modified at 
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2021-01-22
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Status 
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Released
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Obsoleted 
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Not Assigned
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