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- ChemComp-FX4: [(5Z)-5-{[3-(carboxymethoxy)-4-methoxyphenyl]methylidene}-2,4-dio... -

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Basic information

EntryDatabase: PDB chemical components / ID: FX4
NameName: [(5Z)-5-{[3-(carboxymethoxy)-4-methoxyphenyl]methylidene}-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
Synonyms: [5-(3-carboxymethoxy-4-methoxybenzylidene)-2,4-dioxothiazolidin-3-yl]acetic acid

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Chemical information

Composition
Formula: C15H13NO8S / Number of atoms: 38 / Formula weight: 367.331 / Formal charge: 0
Others

3fx4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FX4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FX4
History
Create componentJan 21, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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(O)CN1C(=O)C(\SC1=O)=C\c2ccc(OC)c(OCC(=O)O)c2
CACTVS 3.341COc1ccc(cc1OCC(O)=O)C=C2SC(=O)N(CC(O)=O)C2=O
OpenEye OEToolkits 1.5.0COc1ccc(cc1OCC(=O)O)C=C2C(=O)N(C(=O)S2)CC(=O)O

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SMILES CANONICAL

CACTVS 3.341COc1ccc(cc1OCC(O)=O)\C=C2/SC(=O)N(CC(O)=O)C2=O
OpenEye OEToolkits 1.5.0COc1ccc(cc1OCC(=O)O)\C=C/2\C(=O)N(C(=O)S2)CC(=O)O

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InChI

InChI 1.03InChI=1S/C15H13NO8S/c1-23-9-3-2-8(4-10(9)24-7-13(19)20)5-11-14(21)16(6-12(17)18)15(22)25-11/h2-5H,6-7H2,1H3,(H,17,18)(H,19,20)/b11-5-

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InChIKey

InChI 1.03DLKPSHJFPIKYCB-WZUFQYTHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[(5Z)-5-{[3-(carboxymethoxy)-4-methoxyphenyl]methylidene}-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
OpenEye OEToolkits 1.5.02-[(5Z)-5-[[3-(carboxymethyloxy)-4-methoxy-phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-3fx4:
Porcine aldehyde reductase in ternary complex with inhibitor

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