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- ChemComp-7R7: (5R)-5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 7R7
NameName: (5R)-5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one

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Chemical information

Composition
Formula: C11H11NO4S / Number of atoms: 28 / Formula weight: 253.274 / Formal charge: 0
Others

5u0d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7R7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5U0D
History
Create componentNov 30, 2016
Initial releaseAug 30, 2017
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

ACDLabs 12.01c2c(C1C(NC(O1)=S)=O)c(cc(c2)OC)OC
CACTVS 3.385COc1ccc([CH]2OC(=S)NC2=O)c(OC)c1
OpenEye OEToolkits 2.0.6COc1ccc(c(c1)OC)C2C(=O)NC(=S)O2

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SMILES CANONICAL

CACTVS 3.385COc1ccc([C@H]2OC(=S)NC2=O)c(OC)c1
OpenEye OEToolkits 2.0.6COc1ccc(c(c1)OC)[C@@H]2C(=O)NC(=S)O2

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InChI

InChI 1.03InChI=1S/C11H11NO4S/c1-14-6-3-4-7(8(5-6)15-2)9-10(13)12-11(17)16-9/h3-5,9H,1-2H3,(H,12,13,17)/t9-/m1/s1

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InChIKey

InChI 1.03OLPJWIMQEIBDQP-SECBINFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5R)-5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one
OpenEye OEToolkits 2.0.6(5~{R})-5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one

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PDB entries

Showing all 1 items

PDB-5u0d:
Identification of a New Zinc Binding Chemotype by Fragment Screening

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