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- ChemComp-4GG: 2-(ethylsulfanyl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]ac... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4GG
NameName: 2-(ethylsulfanyl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide

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Chemical information

Composition
Formula: C15H19N3OS / Number of atoms: 39 / Formula weight: 289.396 / Formal charge: 0
Others

4yqv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4GG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YQV
History
Create componentMar 17, 2015
Modify leaving atom flagAug 25, 2016
Initial releaseOct 12, 2016
External linksUniChem / ChemSpider / 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 12.01O=C(CSCC)N(C)Cc1cn(nc1)c2ccccc2
CACTVS 3.385CCSCC(=O)N(C)Cc1cnn(c1)c2ccccc2
OpenEye OEToolkits 1.9.2CCSCC(=O)N(C)Cc1cnn(c1)c2ccccc2

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SMILES CANONICAL

CACTVS 3.385CCSCC(=O)N(C)Cc1cnn(c1)c2ccccc2
OpenEye OEToolkits 1.9.2CCSCC(=O)N(C)Cc1cnn(c1)c2ccccc2

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InChI

InChI 1.03InChI=1S/C15H19N3OS/c1-3-20-12-15(19)17(2)10-13-9-16-18(11-13)14-7-5-4-6-8-14/h4-9,11H,3,10,12H2,1-2H3

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InChIKey

InChI 1.03PWEWVWHEVCEXNS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(ethylsulfanyl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide
OpenEye OEToolkits 1.9.22-ethylsulfanyl-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]ethanamide

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PDB entries

Showing all 1 items

PDB-4yqv:
Glutathione S-transferase Omega 1 bound to covalent inhibitor C4-10

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