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- ChemComp-E18: 2-(DIMETHYLAMINO)ETHYL (1Z)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE -

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Basic information

EntryDatabase: PDB chemical components / ID: E18
NameName: 2-(dimethylamino)ethyl (1Z)-2-phenyl-N-(sulfooxy)ethanimidothioate

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Chemical information

Composition
Formula: C12H18N2O4S2 / Number of atoms: 38 / Formula weight: 318.412 / Formal charge: 0
Others

2wxd

Type: non-polymer / PDB classification: HETAIN / Three letter code: E18 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WXD
History
Create componentNov 9, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04O=S(=O)(O)O\N=C(/SCCN(C)C)Cc1ccccc1
CACTVS 3.352CN(C)CCSC(Cc1ccccc1)=NO[S](O)(=O)=O
OpenEye OEToolkits 1.6.1CN(C)CCSC(=NOS(=O)(=O)O)Cc1ccccc1

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SMILES CANONICAL

CACTVS 3.352CN(C)CCS\C(Cc1ccccc1)=N/O[S](O)(=O)=O
OpenEye OEToolkits 1.6.1CN(C)CCS/C(=N\OS(=O)(=O)O)/Cc1ccccc1

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InChI

InChI 1.03InChI=1S/C12H18N2O4S2/c1-14(2)8-9-19-12(13-18-20(15,16)17)10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,15,16,17)/b13-12-

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InChIKey

InChI 1.03AJWBDCAFLSUABV-SEYXRHQNSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(dimethylamino)ethyl (1Z)-2-phenyl-N-(sulfooxy)ethanimidothioate
OpenEye OEToolkits 1.6.1[[1-(2-dimethylaminoethylsulfanyl)-2-phenyl-ethylidene]amino] hydrogen sulfate

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PDB entries

Showing all 1 items

PDB-2wxd:
A MICROMOLAR O-SULFATED THIOHYDROXIMATE INHIBITOR BOUND TO PLANT MYROSINASE

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