ChemComp-R1B: S-[(1-oxyl-2,2,4,5,5-pentamethyl-2,5-dihydro-1H-pyrrol-3-yl)methy...

Basic information

• Entry: Database: PDB chemical components / ID: R1B
• Name: Name: S-[(1-oxyl-2,2,4,5,5-pentamethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate

Chemical information

Composition

Formula: C₁₁H₂₀NO₃S₂ / Number of atoms: 37 / Formula weight: 278.411 / Formal charge: 0

Others

1zwn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: R1B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1ZWN

History

Create component	Jun 9, 2005
Modify descriptor	Jun 4, 2011
Other modification	Feb 21, 2012

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Details

SMILES

• ACDLabs 12.01: ON1C(C(=C(CSS(=O)(=O)C)C1(C)C)C)(C)C
• CACTVS 3.370: CC1=C(CS[S](C)(=O)=O)C(C)(C)N([O])C1(C)C
• OpenEye OEToolkits 1.7.6: CC1=C(C(N(C1(C)C)[O])(C)C)CSS(=O)(=O)C

SMILES CANONICAL

• CACTVS 3.370: CC1=C(CS[S](C)(=O)=O)C(C)(C)N([O])C1(C)C
• OpenEye OEToolkits 1.7.6: CC1=C(C(N(C1(C)C)[O])(C)C)CSS(=O)(=O)C

InChI

• InChI 1.03: InChI=1S/C11H21NO3S2/c1-8-9(7-16-17(6,14)15)11(4,5)12(13)10(8,2)3/h13H,7H2,1-6H3

InChIKey

• InChI 1.03: MMNQHAFLTLSLNX-UHFFFAOYSA-N

SYSTEMATIC NAME

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

PDB entries

Showing all 1 items

PDB-1zwn:
Crystal structure of spin labeled T4 Lysozyme (V131R1B)