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- ChemComp-8YM: 2-[(2-acetylphenyl)sulfanyl]benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 8YM
NameName: 2-[(2-acetylphenyl)sulfanyl]benzoic acid

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Chemical information

Composition
Formula: C15H12O3S / Number of atoms: 31 / Formula weight: 272.319 / Formal charge: 0
Others

5v6u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8YM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5V6U
History
Create componentMar 20, 2017
Initial releaseOct 18, 2017
External linksUniChem / ChemSpider / Brenda / PubChem / 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 12.01c1ccc(c(c1)Sc2c(cccc2)C(O)=O)C(C)=O
CACTVS 3.385CC(=O)c1ccccc1Sc2ccccc2C(O)=O
OpenEye OEToolkits 2.0.6CC(=O)c1ccccc1Sc2ccccc2C(=O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)c1ccccc1Sc2ccccc2C(O)=O
OpenEye OEToolkits 2.0.6CC(=O)c1ccccc1Sc2ccccc2C(=O)O

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InChI

InChI 1.03InChI=1S/C15H12O3S/c1-10(16)11-6-2-4-8-13(11)19-14-9-5-3-7-12(14)15(17)18/h2-9H,1H3,(H,17,18)

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InChIKey

InChI 1.03UVKUNTVZWDIEDN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(2-acetylphenyl)sulfanyl]benzoic acid
OpenEye OEToolkits 2.0.62-(2-ethanoylphenyl)sulfanylbenzoic acid

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PDB entries

Showing all 2 items

PDB-5v6u:
Crystal structure of human caspase-7 soaked with allosteric inhibitor 2-[(2-acetylphenyl)sulfanyl]benzoic acid

PDB-7gtu:
PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOMB000297a

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