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- ChemComp-MFM: (E)-3-(5((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO-2-THIOXOT... -

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Basic information

EntryDatabase: PDB chemical components / ID: MFM
NameName: (E)-3-(5((5-(4-chlorophenyl)furan-2-yl)methylene)-4-oxo-2-thioxothiazolidin-3-yl)propanoic acid

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Chemical information

Composition
Formula: C17H12ClNO4S2 / Number of atoms: 37 / Formula weight: 393.864 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: MFM / Ideal coordinates details: Corina
History
Create componentJun 15, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Other modificationSep 26, 2011
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 12.01S=C1S/C(C(=O)N1CCC(=O)O)=C/c3oc(c2ccc(Cl)cc2)cc3
CACTVS 3.370OC(=O)CCN1C(=S)SC(=Cc2oc(cc2)c3ccc(Cl)cc3)C1=O
OpenEye OEToolkits 1.7.2c1cc(ccc1c2ccc(o2)C=C3C(=O)N(C(=S)S3)CCC(=O)O)Cl

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SMILES CANONICAL

CACTVS 3.370OC(=O)CCN1C(=S)SC(=C/c2oc(cc2)c3ccc(Cl)cc3)/C1=O
OpenEye OEToolkits 1.7.2c1cc(ccc1c2ccc(o2)/C=C/3\C(=O)N(C(=S)S3)CCC(=O)O)Cl

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InChI

InChI 1.03InChI=1S/C17H12ClNO4S2/c18-11-3-1-10(2-4-11)13-6-5-12(23-13)9-14-16(22)19(17(24)25-14)8-7-15(20)21/h1-6,9H,7-8H2,(H,20,21)/b14-9+

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InChIKey

InChI 1.03YZLFZFALAZYTCI-NTEUORMPSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[(5E)-5-{[5-(4-chlorophenyl)furan-2-yl]methylidene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoic acid
OpenEye OEToolkits 1.7.23-[(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

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PDB entries

Showing all 1 items

PDB-1zxv:
X-Ray Crystal Structure of the Anthrax Lethal Factor Bound to a Small Molecule Inhibitor, BI-MFM3, 3-{5-[5-(4-Chloro-phenyl)-furan-2-ylmethylene]-4-oxo-2-thioxo-thiazolidin-3-yl}-propionic acid.

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