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- ChemComp-0F1: 3,6-dichloro-1-benzothiophene-2-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 0F1
NameName: 3,6-dichloro-1-benzothiophene-2-carboxylic acid

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Chemical information

Composition
Formula: C9H4Cl2O2S / Number of atoms: 18 / Formula weight: 247.098 / Formal charge: 0
Others

3vad

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0F1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VAD
History
Create componentDec 30, 2011
Initial releaseJan 11, 2013
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / 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 12.01O=C(O)c2sc1cc(Cl)ccc1c2Cl
CACTVS 3.370OC(=O)c1sc2cc(Cl)ccc2c1Cl
OpenEye OEToolkits 1.7.6c1cc2c(cc1Cl)sc(c2Cl)C(=O)O

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SMILES CANONICAL

CACTVS 3.370OC(=O)c1sc2cc(Cl)ccc2c1Cl
OpenEye OEToolkits 1.7.6c1cc2c(cc1Cl)sc(c2Cl)C(=O)O

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InChI

InChI 1.03InChI=1S/C9H4Cl2O2S/c10-4-1-2-5-6(3-4)14-8(7(5)11)9(12)13/h1-3H,(H,12,13)

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InChIKey

InChI 1.03AAHPIJMQJAZYTM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013,6-dichloro-1-benzothiophene-2-carboxylic acid
OpenEye OEToolkits 1.7.63,6-bis(chloranyl)-1-benzothiophene-2-carboxylic acid

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PDB entries

Showing all 3 items

PDB-3vad:
Crystal structure of I170F mutant branched-chain alpha-ketoacid dehydrogenase kinase in complex with 3,6-dichlorobenzo[b]thiophene-2-carboxylic acid

PDB-4e00:
Crystal structure of branched-chain alpha-ketoacid dehydrogenase kinase/3,6-dichlorobenzo[b]thiophene-2-carboxylic acid complex with ADP

PDB-4e01:
Crystal structure of branched-chain alpha-ketoacid dehydrogenase kinase/3,6-dichlorobenzo[b]thiophene-2-carboxylic acid complex with AMPPNP

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