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- ChemComp-JQE: 2-[2,5-bis(chloranyl)-1-benzothiophen-3-yl]ethanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: JQE
NameName: 2-[2,5-bis(chloranyl)-1-benzothiophen-3-yl]ethanoic acid

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Chemical information

Composition
Formula: C10H6Cl2O2S / Number of atoms: 21 / Formula weight: 261.124 / Formal charge: 0
Others

6r38

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JQE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6R38
History
Create componentMar 20, 2019
Initial releaseApr 8, 2020
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385OC(=O)Cc1c(Cl)sc2ccc(Cl)cc12
OpenEye OEToolkits 2.0.7c1cc2c(cc1Cl)c(c(s2)Cl)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)Cc1c(Cl)sc2ccc(Cl)cc12
OpenEye OEToolkits 2.0.7c1cc2c(cc1Cl)c(c(s2)Cl)CC(=O)O

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InChI

InChI 1.03InChI=1S/C10H6Cl2O2S/c11-5-1-2-8-6(3-5)7(4-9(13)14)10(12)15-8/h1-3H,4H2,(H,13,14)

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InChIKey

InChI 1.03BCQFHYKPVHGTMB-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6r38:
T. brucei FPPS in complex with 2-(2,5-dichlorobenzo[b]thiophen-3-yl)acetic acid

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