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- ChemComp-7QY: (5R)-5-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: 7QY
NameName: (5R)-5-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione

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Chemical information

Composition
Formula: C12H13NO4S / Number of atoms: 31 / Formula weight: 267.301 / Formal charge: 0
Others

5u0g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7QY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5U0G
History
Create componentNov 30, 2016
Initial releaseAug 30, 2017
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 12.01c1cc(cc(c1CC2C(NC(S2)=O)=O)OC)OC
CACTVS 3.385COc1ccc(C[CH]2SC(=O)NC2=O)c(OC)c1
OpenEye OEToolkits 2.0.6COc1ccc(c(c1)OC)CC2C(=O)NC(=O)S2

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SMILES CANONICAL

CACTVS 3.385COc1ccc(C[C@H]2SC(=O)NC2=O)c(OC)c1
OpenEye OEToolkits 2.0.6COc1ccc(c(c1)OC)C[C@@H]2C(=O)NC(=O)S2

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InChI

InChI 1.03InChI=1S/C12H13NO4S/c1-16-8-4-3-7(9(6-8)17-2)5-10-11(14)13-12(15)18-10/h3-4,6,10H,5H2,1-2H3,(H,13,14,15)/t10-/m1/s1

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InChIKey

InChI 1.03KGQRHOMYUSKNBZ-SNVBAGLBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5R)-5-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
OpenEye OEToolkits 2.0.6(5~{R})-5-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione

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PDB entries

Showing all 1 items

PDB-5u0g:
Identification of a New Zinc Binding Chemotype by Fragment Screening

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