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- ChemComp-DV6: [(2S)-3-[(2S)-2-(disulfanyl)-2,3-dihydro-1H-imidazol-4-yl]-1-oxid... -

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Basic information

EntryDatabase: PDB chemical components / ID: DV6
NameName: [(2S)-3-[(2S)-2-(disulfanyl)-2,3-dihydro-1H-imidazol-4-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]-trimethyl-azanium

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Chemical information

Composition
Formula: C9H18N3O2S2 / Number of atoms: 34 / Formula weight: 264.388 / Formal charge: 1
Others

6ku2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DV6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6KU2
History
Create componentSep 3, 2019
Initial releaseAug 26, 2020
External linksUniChem / ChemSpider / PubChem / 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 3.385C[N+](C)(C)[CH](CC1=CN[CH](N1)SS)C(O)=O
OpenEye OEToolkits 2.0.7C[N+](C)(C)C(CC1=CNC(N1)SS)C(=O)O

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SMILES CANONICAL

CACTVS 3.385C[N+](C)(C)[C@@H](CC1=CN[C@@H](N1)SS)C(O)=O
OpenEye OEToolkits 2.0.7C[N+](C)(C)[C@@H](CC1=CN[C@@H](N1)SS)C(=O)O

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InChI

InChI 1.03InChI=1S/C9H17N3O2S2/c1-12(2,3)7(8(13)14)4-6-5-10-9(11-6)16-15/h5,7,9-11H,4H2,1-3H3,(H-,13,14,15)/p+1/t7-,9-/m0/s1

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InChIKey

InChI 1.03XGMLHKDWXWTLLL-CBAPKCEASA-O

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PDB entries

Showing all 1 items

PDB-6ku2:
The structure of EanB/Y353A complex with ergothioneine covalent linked with persulfide Cys412

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