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- ChemComp-H3B: 3-trimethylsilylpropane-1-sulfonic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: H3B
NameName: 3-trimethylsilylpropane-1-sulfonic acid

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Chemical information

Composition
Formula: C6H16O3SSi / Number of atoms: 27 / Formula weight: 196.34 / Formal charge: 0
Others

6i4v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H3B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6I4V
History
Create componentNov 12, 2018
Initial releaseNov 20, 2019
External linksUniChem / ChemSpider / ChEBI / Nikkaji / PubChem / PubChem_TPharma / 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[Si](C)(C)CCC[S](O)(=O)=O
OpenEye OEToolkits 2.0.6C[Si](C)(C)CCCS(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.385C[Si](C)(C)CCC[S](O)(=O)=O
OpenEye OEToolkits 2.0.6C[Si](C)(C)CCCS(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C6H16O3SSi/c1-11(2,3)6-4-5-10(7,8)9/h4-6H2,1-3H3,(H,7,8,9)

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InChIKey

InChI 1.03TVZRAEYQIKYCPH-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6i4v:
Alpha-1-antitrypsin Queen's (K154N) variant

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