ChemComp-R7A: S-[(4-bromo-1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl...

Basic information

• Entry: Database: PDB chemical components / ID: R7A
• Name: Name: S-[(4-bromo-1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate

Chemical information

Composition

Formula: C₁₀H₁₇BrNO₃S₂ / Number of atoms: 34 / Formula weight: 343.281 / Formal charge: 0

Others

2a4t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: R7A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2A4T

History

Create component	Jul 19, 2005
Modify descriptor	Jun 4, 2011
Other modification	Feb 21, 2012

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Details

SMILES

• ACDLabs 12.01: BrC1=C(C(N(O)C1(C)C)(C)C)CSS(=O)(=O)C
• CACTVS 3.370: CC1(C)N([O])C(C)(C)C(=C1Br)CS[S](C)(=O)=O
• OpenEye OEToolkits 1.7.6: CC1(C(=C(C(N1[O])(C)C)Br)CSS(=O)(=O)C)C

SMILES CANONICAL

• CACTVS 3.370: CC1(C)N([O])C(C)(C)C(=C1Br)CS[S](C)(=O)=O
• OpenEye OEToolkits 1.7.6: CC1(C(=C(C(N1[O])(C)C)Br)CSS(=O)(=O)C)C

InChI

• InChI 1.03: InChI=1S/C10H18BrNO3S2/c1-9(2)7(6-16-17(5,14)15)8(11)10(3,4)12(9)13/h13H,6H2,1-5H3

InChIKey

• InChI 1.03: KUZFUMWORONOQW-UHFFFAOYSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: S-[(4-bromo-1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate
• OpenEye OEToolkits 1.7.6: 3-bromanyl-1-$l^{1}-oxidanyl-2,2,5,5-tetramethyl-4-(methylsulfonylsulfanylmethyl)pyrrole

PDB entries

Showing all 2 items

PDB-2a4t:
Crystal structure of spin labeled T4 Lysozyme (V131R7)

PDB-2ntg:
Structure of Spin-labeled T4 Lysozyme Mutant T115R7