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- ChemComp-LW8: trimethyl-[(2S)-1-oxidanyl-1-oxidanylidene-3-(2-sulfanylidene-1,3... -

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Basic information

EntryDatabase: PDB chemical components / ID: LW8
NameName: trimethyl-[(2S)-1-oxidanyl-1-oxidanylidene-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propan-2-yl]azanium

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Chemical information

Composition
Formula: C9H16N3O2S / Number of atoms: 31 / Formula weight: 230.307 / Formal charge: 1
Others

6ktu
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LW8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6KTU
History
Create componentAug 30, 2019
Initial releaseAug 26, 2020
External linksUniChem / ChemSpider / ChEBI / ChEMBL / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / Rhea / SureChEMBL / 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 3.385C[N+](C)(C)[CH](CC1=CNC(=S)N1)C(O)=O
OpenEye OEToolkits 2.0.7C[N+](C)(C)C(CC1=CNC(=S)N1)C(=O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1

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InChIKey

InChI 1.03SSISHJJTAXXQAX-ZETCQYMHSA-O

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PDB entries

Showing all 7 items

6ku1

6kw0

7txk

7txl

8dp7

8ixq

8qfr

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