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- ChemComp-RXR: [2,2,5,5-tetramethyl-3,4-bis(sulfanylmethyl)-2,5-dihydro-1H-pyrro... -

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Basic information

EntryDatabase: PDB chemical components / ID: RXR
NameName: [2,2,5,5-tetramethyl-3,4-bis(sulfanylmethyl)-2,5-dihydro-1H-pyrrol-1-yl]oxidanyl radical
Synonyms: 3,4-bis(thiomethyl)-2,2,5,5-tetramethyl-1H-Pyrrol-1-yloxyl radical

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Chemical information

Composition
Formula: C10H18NOS2 / Number of atoms: 32 / Formula weight: 232.386 / Formal charge: 0
Others

3l2x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RXR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3L2X
History
Create componentJan 8, 2010
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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

ACDLabs 12.01ON1C(C(=C(CS)C1(C)C)CS)(C)C
CACTVS 3.370CC1(C)N([O])C(C)(C)C(=C1CS)CS
OpenEye OEToolkits 1.7.0CC1(C(=C(C(N1[O])(C)C)CS)CS)C

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SMILES CANONICAL

CACTVS 3.370CC1(C)N([O])C(C)(C)C(=C1CS)CS
OpenEye OEToolkits 1.7.0CC1(C(=C(C(N1[O])(C)C)CS)CS)C

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InChI

InChI 1.03InChI=1S/C10H19NOS2/c1-9(2)7(5-13)8(6-14)10(3,4)11(9)12/h12-14H,5-6H2,1-4H3

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InChIKey

InChI 1.03PZEXYXPQVHSRCF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,2,5,5-tetramethyl-3,4-bis(sulfanylmethyl)-2,5-dihydro-1H-pyrrol-1-ol
OpenEye OEToolkits 1.7.0[1-$l^{1}-oxidanyl-2,2,5,5-tetramethyl-4-(sulfanylmethyl)pyrrol-3-yl]methanethiol

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PDB entries

Showing all 2 items

PDB-3l2x:
Crystal Structure of Spin Labeled T4 Lysozyme Mutant 115-119RX

PDB-5lwo:
Structure of Spin-labelled T4 lysozyme mutant L115C-R119C-R1 at 100K

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