Chemical Components in the PDB

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A9L : Summary

Code

A9L

One-letter code

X

Molecule name

N-{2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{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

Formula

C22 H24 N2 O7 S

Formal charge

0

Molecular weight

460.5 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(cccc3c1C(N(C(CS(C)(=O)=O)c2cc(c(cc2)OC)OCC)C3=O)=O)NC(C)=O
SMILES CACTVS 3.385 CCOc1cc(ccc1OC)[CH](C[S](C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O
SMILES OpenEye OEToolkits 2.0.6 CCOc1cc(ccc1OC)C(CS(=O)(=O)C)N2C(=O)c3cccc(c3C2=O)NC(=O)C
Canonical SMILES CACTVS 3.385 CCOc1cc(ccc1OC)[C@@H](C[S](C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CCOc1cc(ccc1OC)[C@@H](CS(=O)(=O)C)N2C(=O)c3cccc(c3C2=O)NC(=O)C

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
A9L

wwPDB Information

Atom count

56 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-25

Last modified at

2021-01-22

Status

Released

Obsoleted

Not Assigned