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- ChemComp-Q95: [2-(2-methylphenyl)sulfanylphenyl]methanamine -

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Basic information

EntryDatabase: PDB chemical components / ID: Q95
NameName: [2-(2-methylphenyl)sulfanylphenyl]methanamine

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Chemical information

Composition
Formula: C14H15NS / Number of atoms: 31 / Formula weight: 229.341 / Formal charge: 0
Others

6z5i
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q95 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Z5I
History
Create componentMay 27, 2020
Initial releaseMay 25, 2022
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 3.385Cc1ccccc1Sc2ccccc2CN
OpenEye OEToolkits 2.0.7Cc1ccccc1Sc2ccccc2CN

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SMILES CANONICAL

CACTVS 3.385Cc1ccccc1Sc2ccccc2CN
OpenEye OEToolkits 2.0.7Cc1ccccc1Sc2ccccc2CN

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InChI

InChI 1.03InChI=1S/C14H15NS/c1-11-6-2-4-8-13(11)16-14-9-5-3-7-12(14)10-15/h2-9H,10,15H2,1H3

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InChIKey

InChI 1.03CGBSXMIZWLICSP-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7qi1:
Crystal structure of human 14-3-3 protein beta in complex with CFTR peptide pS753pS768 and PPI stabilizer CY007424

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