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- ChemComp-G00: 4-butoxy-3-chlorobenzyl imidothiocarbamate -

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Basic information

EntryDatabase: PDB chemical components / ID: G00
NameName: 4-butoxy-3-chlorobenzyl imidothiocarbamate

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Chemical information

Composition
Formula: C12H17ClN2OS / Number of atoms: 34 / Formula weight: 272.794 / Formal charge: 0
Others

3kmx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G00 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KMX
History
Create componentNov 20, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

CACTVS 3.352CCCCOc1ccc(CSC(N)=N)cc1Cl
OpenEye OEToolkits 1.7.0CCCCOc1ccc(cc1Cl)CSC(=N)N

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SMILES CANONICAL

CACTVS 3.352CCCCOc1ccc(CSC(N)=N)cc1Cl
OpenEye OEToolkits 1.7.0[H]/N=C(/N)\SCc1ccc(c(c1)Cl)OCCCC

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InChI

InChI 1.03InChI=1S/C12H17ClN2OS/c1-2-3-6-16-11-5-4-9(7-10(11)13)8-17-12(14)15/h4-5,7H,2-3,6,8H2,1H3,(H3,14,15)

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InChIKey

InChI 1.03IONZMLSFEITLRK-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1(4-butoxy-3-chloro-phenyl)methyl carbamimidothioate

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PDB entries

Showing all 1 items

PDB-3kmx:
Structure of BACE bound to SCH346572

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