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- ChemComp-AWH: 3-[(Z)-[(5Z)-5-[[2-(2-hydroxy-2-oxoethyloxy)phenyl]methylidene]-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: AWH
NameName: 3-[(Z)-[(5Z)-5-[[2-(2-hydroxy-2-oxoethyloxy)phenyl]methylidene]-3-methyl-4-oxidanylidene-1,3-thiazolidin-2-ylidene]amino]benzoic acid
Synonyms: 3-((Z)-((Z)-5-(2(carboxymethoxy)benzylidene)-3-methyl-4-oxothiazolidin-2-ylidene)amino)benzoic acid

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Chemical information

Composition
Formula: C20H16N2O6S / Number of atoms: 45 / Formula weight: 412.416 / Formal charge: 0
Others

3zei

Type: non-polymer / PDB classification: HETAIN / Three letter code: AWH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZEI
History
Create componentDec 5, 2012
Other modificationDec 10, 2012
Initial releaseAug 7, 2013
Modify descriptorSep 5, 2014
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01O=C(O)COc1ccccc1\C=C3/S/C(=N\c2cccc(C(=O)O)c2)N(C3=O)C
CACTVS 3.385CN1C(=O)C(SC1=Nc2cccc(c2)C(O)=O)=Cc3ccccc3OCC(O)=O
OpenEye OEToolkits 1.9.2CN1C(=O)C(=Cc2ccccc2OCC(=O)O)SC1=Nc3cccc(c3)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)C(/SC1=Nc2cccc(c2)C(O)=O)=C/c3ccccc3OCC(O)=O
OpenEye OEToolkits 1.9.2CN\1C(=O)/C(=C/c2ccccc2OCC(=O)O)/S/C1=N\c3cccc(c3)C(=O)O

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InChI

InChI 1.03InChI=1S/C20H16N2O6S/c1-22-18(25)16(10-12-5-2-3-8-15(12)28-11-17(23)24)29-20(22)21-14-7-4-6-13(9-14)19(26)27/h2-10H,11H2,1H3,(H,23,24)(H,26,27)/b16-10-,21-20-

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InChIKey

InChI 1.03ZRWLYRDALGQUID-PTWQKYQPSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[(Z)-{(5Z)-5-[2-(carboxymethoxy)benzylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene}amino]benzoic acid
OpenEye OEToolkits 1.9.23-[(Z)-[(5Z)-5-[[2-(2-hydroxy-2-oxoethyloxy)phenyl]methylidene]-3-methyl-4-oxidanylidene-1,3-thiazolidin-2-ylidene]amino]benzoic acid

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PDB entries

Showing all 1 items

PDB-3zei:
Structure of the Mycobacterium tuberculosis O-Acetylserine Sulfhydrylase (OASS) CysK1 in complex with a small molecule inhibitor

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