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- ChemComp-JPT: 6-(hydroxymethyl)-3-oxidanyl-2-(thiophen-3-ylmethyl)pyran-4-one -

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Basic information

EntryDatabase: PDB chemical components / ID: JPT
NameName: 6-(hydroxymethyl)-3-oxidanyl-2-(thiophen-3-ylmethyl)pyran-4-one

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Chemical information

Composition
Formula: C11H10O4S / Number of atoms: 26 / Formula weight: 238.26 / Formal charge: 0
Others

6r1v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JPT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6R1V
History
Create componentMar 15, 2019
Other modificationMar 22, 2019
Initial releaseJan 22, 2020
External linksUniChem / ChemSpider / 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 3.385OCC1=CC(=O)C(=C(Cc2cscc2)O1)O
OpenEye OEToolkits 2.0.7c1cscc1CC2=C(C(=O)C=C(O2)CO)O

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SMILES CANONICAL

CACTVS 3.385OCC1=CC(=O)C(=C(Cc2cscc2)O1)O
OpenEye OEToolkits 2.0.7c1cscc1CC2=C(C(=O)C=C(O2)CO)O

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InChI

InChI 1.03InChI=1S/C11H10O4S/c12-5-8-4-9(13)11(14)10(15-8)3-7-1-2-16-6-7/h1-2,4,6,12,14H,3,5H2

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InChIKey

InChI 1.03ULVBQNJLQXBOPK-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6r1v:
Solution structure of sortase A from S. aureus in complex with 2-(aminomethyl)-3-hydroxy-4H-pyran-4-one based prodrug

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