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- ChemComp-OWK: Metala-Carborane di-ethyl-sulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: OWK
NameName: Metala-Carborane di-ethyl-sulfonamide

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Chemical information

Composition
Formula: C8H15B18CoN2O4S2 / Number of atoms: 50 / Formula weight: 520.877 / Formal charge: 2
Others

6ykh

Type: non-polymer / PDB classification: HETAIN / Three letter code: OWK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YKH
History
Create componentApr 6, 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 3.385C[C++]1(CC[S](N)(=O)=O)[B]23B4B5B6[B]247[B-]38[B]679B%10[B]189[Co]5%10%11%12B%13[C++]%14(C[B]%11%15%16B%17B%18[B][B-]%14%18B%19[B]%15%17[B]%12%13%16%19)CC[S](N)(=O)=O
OpenEye OEToolkits 2.0.7[B]1B2B13B4B56B2B578B649[Co]7124567(B9[C+]31(C82)CCS(=O)(=O)N)B1B2B38B229B1B212B93B41(B52)[C+]68(C7)CCS(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385C[C++]1(CC[S](N)(=O)=O)[B]23B4B5B6[B]247[B-]38[B]679B%10[B]189[Co]5%10%11%12B%13[C++]%14(C[B]%11%15%16B%17B%18[B][B-]%14%18B%19[B]%15%17[B]%12%13%16%19)CC[S](N)(=O)=O
OpenEye OEToolkits 2.0.7[B]1B2B13B4B56B2B578B649[Co]7124567(B9[C+]31(C82)CCS(=O)(=O)N)B1B2B38B229B1B212B93B41(B52)[C+]68(C7)CCS(=O)(=O)N

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InChI

InChI 1.03InChI=1S/2C4H8B9NO2S.Co/c1-4(2-3-17(14,15)16)9-6-12(9)8-5-7-10(4)11(9,12)13(7,8,10)12;14-17(15,16)2-1-4-3-10-8-7-6-11(4,7)9-12(10,5-4)13(8,9)10;/h1-3H2,(H2,14,15,16);3,6H,1-2H2,(H2,14,15,16);/q+2;;

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InChIKey

InChI 1.03VTEZHESIJASILH-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6ykh:
Metala-Carborane di-ethyl-sulfonamide (cis isomer) in complex with CA IX mimic

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