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- ChemComp-GN8: (Z)-3-BENZYL-5-(2-HYDROXY-3-NITROBENZYLIDENE)-2-THIOXOTHIAZOLIDIN... -

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Basic information

EntryDatabase: PDB chemical components / ID: GN8
NameName: (Z)-3-benzyl-5-(2-hydroxy-3-nitrobenzylidene)-2-thioxothiazolidin-4-one

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Chemical information

Composition
Formula: C17H12N2O4S2 / Number of atoms: 37 / Formula weight: 372.418 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: GN8 / Ideal coordinates details: OpenEye OEToolkits
History
Create componentMar 28, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / ZINC / 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 10.04S=C1S/C(C(=O)N1Cc2ccccc2)=C\c3cccc([N+]([O-])=O)c3O
CACTVS 3.341Oc1c(cccc1[N+]([O-])=O)C=C2SC(=S)N(Cc3ccccc3)C2=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CN2C(=O)C(=Cc3cccc(c3O)[N+](=O)[O-])SC2=S

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SMILES CANONICAL

CACTVS 3.341Oc1c(cccc1[N+]([O-])=O)/C=C/2SC(=S)N(Cc3ccccc3)C/2=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CN2C(=O)/C(=C/c3cccc(c3O)[N+](=O)[O-])/SC2=S

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InChI

InChI 1.03InChI=1S/C17H12N2O4S2/c20-15-12(7-4-8-13(15)19(22)23)9-14-16(21)18(17(24)25-14)10-11-5-2-1-3-6-11/h1-9,20H,10H2/b14-9-

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InChIKey

InChI 1.03ZTWBCEZQPRYIGY-ZROIWOOFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(5Z)-3-benzyl-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-thioxo-1,3-thiazolidin-4-one
OpenEye OEToolkits 1.5.0(5Z)-5-[(2-hydroxy-3-nitro-phenyl)methylidene]-3-(phenylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

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PDB entries

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PDB-2p6f:
Crystal structures of Saccharomyces cerevisiae N-myristoyltransferase with bound myristoyl-CoA and inhibitors

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