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- ChemComp-2PW: (5~{E})-3-[(2~{R})-butan-2-yl]-5-[(4-hydroxyphenyl)methylidene]-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2PW
NameName: (5~{E})-3-[(2~{R})-butan-2-yl]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

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Chemical information

Composition
Formula: C14H15NO2S2 / Number of atoms: 34 / Formula weight: 293.404 / Formal charge: 0
Others

4o43

Type: non-polymer / PDB classification: HETAIN / Three letter code: 2PW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4O43
History
Create componentDec 24, 2013
Initial releaseJan 8, 2014
Modify formulaFeb 12, 2020
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

CACTVS 3.385CC[CH](C)N1C(=S)SC(=Cc2ccc(O)cc2)C1=O
OpenEye OEToolkits 2.0.7CCC(C)N1C(=O)C(=Cc2ccc(cc2)O)SC1=S

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SMILES CANONICAL

CACTVS 3.385CC[C@@H](C)N1C(=S)SC(=C/c2ccc(O)cc2)/C1=O
OpenEye OEToolkits 2.0.7CC[C@@H](C)N1C(=O)/C(=C\c2ccc(cc2)O)/SC1=S

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InChI

InChI 1.03InChI=1S/C14H15NO2S2/c1-3-9(2)15-13(17)12(19-14(15)18)8-10-4-6-11(16)7-5-10/h4-9,16H,3H2,1-2H3/b12-8+/t9-/m1/s1

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InChIKey

InChI 1.03REONZIRLQDMCHL-YXYQAXARSA-N

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PDB entries

Showing all 1 items

PDB-4o43:
DNA Double-Strand Break Repair Pathway Choice Is Directed by Distinct MRE11 Nuclease Activities

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