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- ChemComp-T8E: ~{N}-(4-ethanoylphenyl)-2-sulfanyl-propanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: T8E
NameName: ~{N}-(4-ethanoylphenyl)-2-sulfanyl-propanamide

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Chemical information

Composition
Formula: C11H13NO2S / Number of atoms: 28 / Formula weight: 223.291 / Formal charge: 0
Others

7bbk
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: T8E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BBK
History
Create componentDec 17, 2020
Initial releaseMay 10, 2023
External linksUniChem / ChemSpider / PubChem / 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 3.385C[CH](S)C(=O)Nc1ccc(cc1)C(C)=O
OpenEye OEToolkits 2.0.7CC(C(=O)Nc1ccc(cc1)C(=O)C)S

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SMILES CANONICAL

CACTVS 3.385C[C@H](S)C(=O)Nc1ccc(cc1)C(C)=O
OpenEye OEToolkits 2.0.7CC(C(=O)Nc1ccc(cc1)C(=O)C)S

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InChI

InChI 1.03InChI=1S/C11H13NO2S/c1-7(13)9-3-5-10(6-4-9)12-11(14)8(2)15/h3-6,8,15H,1-2H3,(H,12,14)/t8-/m0/s1

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InChIKey

InChI 1.03VSYUBCKJJRAVTH-QMMMGPOBSA-N

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PDB entries

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PDB-7zoc:
Crystal structure of the peptidase domain of collagenase H from Clostridium histolyticum in complex with N-aryl-2-alkylmercaptoacetamide-based inhibitor

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