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- ChemComp-4JM: 4-(methylsulfanyl)aniline -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 4JM
NameName: 4-(methylsulfanyl)aniline

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Chemical information

Composition
Formula: C7H9NS / Number of atoms: 18 / Formula weight: 139.218 / Formal charge: 0
Others

4yrl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4JM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YRL
History
Create componentMar 23, 2015
Initial releaseAug 12, 2015
External linksUniChem / ChemSpider / Brenda / ChEBI / ChemicalBook / CompTox / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01c1(SC)ccc(cc1)N
CACTVS 3.385CSc1ccc(N)cc1
OpenEye OEToolkits 1.9.2CSc1ccc(cc1)N

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SMILES CANONICAL

CACTVS 3.385CSc1ccc(N)cc1
OpenEye OEToolkits 1.9.2CSc1ccc(cc1)N

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InChI

InChI 1.03InChI=1S/C7H9NS/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3

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InChIKey

InChI 1.03YKFROQCFVXOUPW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(methylsulfanyl)aniline
OpenEye OEToolkits 1.9.24-methylsulfanylaniline

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PDB entries

Showing all 2 items

PDB-4yrl:
Crystal structure of T. cruzi Histidyl-tRNA synthetase in complex with 4-(methylsulfanyl)aniline (Chem 262)

PDB-7h8z:
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z104511114 (CHIKV_MacB-x1335)

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