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- ChemComp-NUK: thieno[3,2-b]thiophene-5-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: NUK
NameName: thieno[3,2-b]thiophene-5-carboxylic acid

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Chemical information

Composition
Formula: C7H4O2S2 / Number of atoms: 15 / Formula weight: 184.235 / Formal charge: 0
Others

5fz9

Type: non-polymer / PDB classification: HETAIN / Three letter code: NUK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FZ9
History
Create componentMar 12, 2016
Initial releaseMar 30, 2016
External linksUniChem / ChemSpider / 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 3.385OC(=O)c1sc2ccsc2c1
OpenEye OEToolkits 1.7.6c1csc2c1sc(c2)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1sc2ccsc2c1
OpenEye OEToolkits 1.7.6c1csc2c1sc(c2)C(=O)O

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InChI

InChI 1.03InChI=1S/C7H4O2S2/c8-7(9)6-3-5-4(11-6)1-2-10-5/h1-3H,(H,8,9)

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InChIKey

InChI 1.03GVZXSZWCZGKLRS-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6thieno[3,2-b]thiophene-5-carboxylic acid

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PDB entries

Showing all 2 items

PDB-5fz9:
Crystal structure of the catalytic domain of human JARID1B in complex with Maybridge fragment thieno(3,2-b)thiophene-5-carboxylic acid (N06263b) (ligand modelled based on PANDDA event map, SGC - Diamond I04-1 fragment screening)

PDB-7hk1:
PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000000107891

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