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- ChemComp-4K3: N-phenyl-3-sulfanylpropanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 4K3
NameName: N-phenyl-3-sulfanylpropanamide

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Chemical information

Composition
Formula: C9H11NOS / Number of atoms: 23 / Formula weight: 181.255 / Formal charge: 0
Others

4yv2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4K3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YV2
History
Create componentMar 25, 2015
Initial releaseSep 16, 2015
External linksUniChem / ChemSpider / 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 12.01c1ccc(cc1)NC(CCS)=O
CACTVS 3.385SCCC(=O)Nc1ccccc1
OpenEye OEToolkits 1.9.2c1ccc(cc1)NC(=O)CCS

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SMILES CANONICAL

CACTVS 3.385SCCC(=O)Nc1ccccc1
OpenEye OEToolkits 1.9.2c1ccc(cc1)NC(=O)CCS

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InChI

InChI 1.03InChI=1S/C9H11NOS/c11-9(6-7-12)10-8-4-2-1-3-5-8/h1-5,12H,6-7H2,(H,10,11)

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InChIKey

InChI 1.03YSPHRFZMBKXSAX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-phenyl-3-sulfanylpropanamide
OpenEye OEToolkits 1.9.2N-phenyl-3-sulfanyl-propanamide

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PDB entries

Showing all 1 items

PDB-4yv2:
Crystal structure of Trypanosoma cruzi spermidine synthase in complex with 2-phenyl-1,2-thiazol-3(2H)-one

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