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- ChemComp-2FX: 1-benzothiophen-2-ylacetic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 2FX
NameName: 1-benzothiophen-2-ylacetic acid

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Chemical information

Composition
Formula: C10H8O2S / Number of atoms: 21 / Formula weight: 192.234 / Formal charge: 0
Others

3kfs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2FX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KFS
History
Create componentOct 30, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / CompTox / PubChem / SureChEMBL / 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 11.02O=C(O)Cc2sc1ccccc1c2
CACTVS 3.352OC(=O)Cc1sc2ccccc2c1
OpenEye OEToolkits 1.7.0c1ccc2c(c1)cc(s2)CC(=O)O

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SMILES CANONICAL

CACTVS 3.352OC(=O)Cc1sc2ccccc2c1
OpenEye OEToolkits 1.7.0c1ccc2c(c1)cc(s2)CC(=O)O

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InChI

InChI 1.03InChI=1S/C10H8O2S/c11-10(12)6-8-5-7-3-1-2-4-9(7)13-8/h1-5H,6H2,(H,11,12)

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InChIKey

InChI 1.03SAAWNQLNUJBOLW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.021-benzothiophen-2-ylacetic acid
OpenEye OEToolkits 1.6.12-(1-benzothiophen-2-yl)ethanoic acid

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PDB entries

Showing all 3 items

PDB-13tc:
Orf9b homodimer in complex with fragment ZINC000039281982

PDB-3kfs:
HIV Protease (PR) dimer with inhibitor TL-3 bound and fragment 2F4 in the outside/top of flap

PDB-5rt3:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000039281982

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