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- ChemComp-5ZO: (~{E})-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)but-3-enoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 5ZO
NameName: (~{E})-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)but-3-enoic acid

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Chemical information

Composition
Formula: C18H15NO3S / Number of atoms: 38 / Formula weight: 325.382 / Formal charge: 0
Others

7wt2

Type: non-polymer / PDB classification: HETAIN / Three letter code: 5ZO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7WT2
History
Create componentFeb 7, 2022
Initial releaseApr 13, 2022
External linksUniChem / ChemSpider / ChEMBL / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1ccc(cc1)C=C(CC(O)=O)c2sc3ccccc3n2
OpenEye OEToolkits 2.0.7COc1ccc(cc1)C=C(CC(=O)O)c2nc3ccccc3s2

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)\C=C(/CC(O)=O)c2sc3ccccc3n2
OpenEye OEToolkits 2.0.7COc1ccc(cc1)/C=C(\CC(=O)O)/c2nc3ccccc3s2

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InChI

InChI 1.03InChI=1S/C18H15NO3S/c1-22-14-8-6-12(7-9-14)10-13(11-17(20)21)18-19-15-4-2-3-5-16(15)23-18/h2-10H,11H2,1H3,(H,20,21)/b13-10+

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InChIKey

InChI 1.03SONSOTYJHQIJQV-JLHYYAGUSA-N

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PDB entries

Showing all 2 items

PDB-7wt0:
human glyoxalase I (with C-ter His tag) in complex with TLSC702

PDB-7wt2:
human glyoxalase I in complex with TLSC702

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