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- ChemComp-UJD: 1,3-dithiolane-2-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: UJD
NameName: 1,3-dithiolane-2-carboxylic acid

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Chemical information

Composition
Formula: C4H6O2S2 / Number of atoms: 14 / Formula weight: 150.219 / Formal charge: 0
Others

6x0d
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: UJD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6X0D
History
Create componentMay 18, 2020
Initial releaseSep 29, 2021
External linksUniChem / ChemSpider / ChEMBL / CompTox / Nikkaji / PubChem / 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 12.01C(C1SCCS1)(O)=O
CACTVS 3.385OC(=O)C1SCCS1
OpenEye OEToolkits 2.0.7C1CSC(S1)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)C1SCCS1
OpenEye OEToolkits 2.0.7C1CSC(S1)C(=O)O

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InChI

InChI 1.03InChI=1S/C4H6O2S2/c5-3(6)4-7-1-2-8-4/h4H,1-2H2,(H,5,6)

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InChIKey

InChI 1.03DSOVOUOPKYLGID-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011,3-dithiolane-2-carboxylic acid
OpenEye OEToolkits 2.0.71,3-dithiolane-2-carboxylic acid

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PDB entries

Showing all 2 items

PDB-7my9:
Structure of proline utilization A with 1,3-dithiolane-2-carboxylate bound in the proline dehydrogenase active site

PDB-8td4:
Structure of PYCR1 complexed with NADH and 1,3-Dithiolane-2-carboxylic acid

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