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- ChemComp-Q3N: Carborane closo-pentyl-sulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: Q3N
NameName: Carborane closo-pentyl-sulfonamide

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Chemical information

Composition
Formula: C7H12B10NO2S / Number of atoms: 33 / Formula weight: 282.351 / Formal charge: 0
Others

6yzk

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q3N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YZK
History
Create componentMay 7, 2020
Initial releaseOct 28, 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)CCCCC[C]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C]3%15%18[B]47%14%16
OpenEye OEToolkits 2.0.7B1234B567B189B212B33%10B454B656B787B911C232B4%105C7612CCCCCS(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)CCCCC[C]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C]3%15%18[B]47%14%16
OpenEye OEToolkits 2.0.7B1234B567B189B212B33%10B454B656B787B911C232B4%105C7612CCCCCS(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C7H12B10NO2S/c18-21(19,20)5-3-1-2-4-7-6-8(7)10(6)11(6)9(6,7)13(7)12(7,8)14(8,10)16(10,11)15(9,11,13)17(12,13,14)16/h1-5H2,(H2,18,19,20)

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InChIKey

InChI 1.03UPSPEVYNSROCDN-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-6yzk:
Carborane closo-pentyl-sulfonamide in complex with CA IX mimic

PDB-6yzs:
Carborane closo-pentyl-sulfonamide in complex with CA II

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