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- ChemComp-YXP: {(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-... -

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Basic information

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

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Chemical information

Composition
Formula: C13H11NO5S / Number of atoms: 31 / Formula weight: 293.295 / Formal charge: 0
Others

7mds

Type: non-polymer / PDB classification: HETAIN / Three letter code: YXP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7MDS
History
Create componentApr 6, 2021
Initial releaseAug 4, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01OC(=O)CN1C(=O)C(=C/c2ccc(OC)cc2)/SC1=O
CACTVS 3.385COc1ccc(cc1)C=C2SC(=O)N(CC(O)=O)C2=O
OpenEye OEToolkits 2.0.7COc1ccc(cc1)C=C2C(=O)N(C(=O)S2)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)/C=C/2SC(=O)N(CC(O)=O)C/2=O
OpenEye OEToolkits 2.0.7COc1ccc(cc1)/C=C\2/C(=O)N(C(=O)S2)CC(=O)O

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InChI

InChI 1.03InChI=1S/C13H11NO5S/c1-19-9-4-2-8(3-5-9)6-10-12(17)14(7-11(15)16)13(18)20-10/h2-6H,7H2,1H3,(H,15,16)/b10-6-

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InChIKey

InChI 1.03VMHLNIJHJPIPKG-POHAHGRESA-N

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SYSTEMATIC NAME

ACDLabs 12.01{(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetic acid
OpenEye OEToolkits 2.0.72-[(5~{Z})-5-[(4-methoxyphenyl)methylidene]-2,4-bis(oxidanylidene)-1,3-thiazolidin-3-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-7mds:
Crystal structure of AtDHDPS1 in complex with MBDTA-2

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