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- ChemComp-OSW: Metala-Carborane di-propyl-sulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: OSW
NameName: Metala-Carborane di-propyl-sulfonamide

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Chemical information

Composition
Formula: C10H16B18CoN2O4S2 / Number of atoms: 53 / Formula weight: 545.906 / Formal charge: 6
Others

6yj3

Type: non-polymer / PDB classification: HETAIN / Three letter code: OSW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YJ3
History
Create componentApr 2, 2020
Initial releaseSep 9, 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

CACTVS 3.385N[S](=O)(=O)CCC[C++]123[C+]45[B]678[B]149[B]6%10%11[B]7%12%13[B]58%14[B]%12%15%16[B]%10%13%17[B]29%11[B]3%15%17[Co]%14%16%18%19[B]%20%21%22[C+]%23%24[B]%20%25%26[B]%23%27%28[B]%25%29%30[B]%21%26%31[B]%29%32%33[B]%27%30%34[B]%18%32([B]%19%22%31%33)[C++]%24%28%34CCC[S](N)(=O)=O
OpenEye OEToolkits 2.0.7B1234B567B189B212B33%10B454B656B787B911[C+2]232([C+]4%105[Co]76121234B567B118B559B66%10B272B667B%1055B911B565[C+]318[C+2]4752CCCS(=O)(=O)N)CCCS(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)CCC[C++]123[C+]45[B]678[B]149[B]6%10%11[B]7%12%13[B]58%14[B]%12%15%16[B]%10%13%17[B]29%11[B]3%15%17[Co]%14%16%18%19[B]%20%21%22[C+]%23%24[B]%20%25%26[B]%23%27%28[B]%25%29%30[B]%21%26%31[B]%29%32%33[B]%27%30%34[B]%18%32([B]%19%22%31%33)[C++]%24%28%34CCC[S](N)(=O)=O
OpenEye OEToolkits 2.0.7B1234B567B189B212B33%10B454B656B787B911[C+2]232([C+]4%105[Co]76121234B567B118B559B66%10B272B667B%1055B911B565[C+]318[C+2]4752CCCS(=O)(=O)N)CCCS(=O)(=O)N

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InChI

InChI 1.03InChI=1S/2C5H8B9NO2S.Co/c2*15-18(16,17)3-1-2-5-4-6-8-7(5)11(5)9(4,5)10(4,6)12(6,8)13(7,8,11)14(9,10,11)12;/h2*1-3H2,(H2,15,16,17);/q;;+6

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InChIKey

InChI 1.03DXWIVFNCHIEEQK-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6yj3:
Metala-Carborane di-propyl-sulfonamide

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