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- ChemComp-LE3: N-{4-[(R)-methylsulfinyl]butyl}thioformamide -

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Basic information

EntryDatabase: PDB chemical components / ID: LE3
NameName: N-{4-[(R)-methylsulfinyl]butyl}thioformamide / Synonyms: L-Sulforaphane, bound form

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Chemical information

Composition
Formula: C6H13NOS2 / Number of atoms: 23 / Formula weight: 179.304 / Formal charge: 0
Others

3smc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LE3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SMC
History
Create componentJul 8, 2011
Other modificationOct 5, 2011
Modify leaving atom flagOct 27, 2011
Initial releaseSep 28, 2012
Modify synonymsJun 5, 2020
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 12.01O=S(CCCCNC=S)C
CACTVS 3.370C[S](=O)CCCCNC=S
OpenEye OEToolkits 1.7.2CS(=O)CCCCNC=S

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SMILES CANONICAL

CACTVS 3.370C[S@@](=O)CCCCNC=S
OpenEye OEToolkits 1.7.2C[S@@](=O)CCCCNC=S

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InChI

InChI 1.03InChI=1S/C6H13NOS2/c1-10(8)5-3-2-4-7-6-9/h6H,2-5H2,1H3,(H,7,9)/t10-/m1/s1

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InChIKey

InChI 1.03ZWRKPZDQBQKJAE-SNVBAGLBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{4-[(R)-methylsulfinyl]butyl}thioformamide
OpenEye OEToolkits 1.7.2N-[4-[(R)-methylsulfinyl]butyl]methanethioamide

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PDB entries

Showing all 1 items

PDB-3smc:
Macrophage Migration Inhibitory Factor (MIF) with Covalently Bound L-sulforaphane

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