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- ChemComp-B64: 4-{[2-(methoxycarbonyl)-5-(2-thienyl)-3-thienyl]amino}-4-oxo-2-bu... -

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Basic information

EntryDatabase: PDB chemical components / ID: B64
NameName: 4-{[2-(methoxycarbonyl)-5-(2-thienyl)-3-thienyl]amino}-4-oxo-2-butenoic acid
Synonyms: (2Z)-4-{[5-(methoxycarbonyl)-2,2'-bithiophen-4-yl]amino}-4-oxobut-2-enoic acid

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Chemical information

Composition
Formula: C14H11NO5S2 / Number of atoms: 33 / Formula weight: 337.371 / Formal charge: 0
Others

3hk1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B64 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HK1
History
Create componentMay 29, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 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

ACDLabs 10.04O=C(OC)c1sc(cc1NC(=O)/C=C\C(=O)O)c2sccc2
CACTVS 3.341COC(=O)c1sc(cc1NC(=O)C=CC(O)=O)c2sccc2
OpenEye OEToolkits 1.5.0COC(=O)c1c(cc(s1)c2cccs2)NC(=O)C=CC(=O)O

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SMILES CANONICAL

CACTVS 3.341COC(=O)c1sc(cc1NC(=O)\C=C/C(O)=O)c2sccc2
OpenEye OEToolkits 1.5.0COC(=O)c1c(cc(s1)c2cccs2)NC(=O)C=CC(=O)O

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InChI

InChI 1.03InChI=1S/C14H11NO5S2/c1-20-14(19)13-8(15-11(16)4-5-12(17)18)7-10(22-13)9-3-2-6-21-9/h2-7H,1H3,(H,15,16)(H,17,18)/b5-4-

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InChIKey

InChI 1.03GJODSFZNKNHKML-PLNGDYQASA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2Z)-4-{[5-(methoxycarbonyl)-2,2'-bithiophen-4-yl]amino}-4-oxobut-2-enoic acid
OpenEye OEToolkits 1.5.04-[(2-methoxycarbonyl-5-thiophen-2-yl-thiophen-3-yl)amino]-4-oxo-but-2-enoic acid

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PDB entries

Showing all 1 items

PDB-3hk1:
Identification and Characterization of a Small Molecule Inhibitor of Fatty Acid Binding Proteins

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