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- ChemComp-RFT: butyl 1-{[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino}-2-methyl-1-oxo... -

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Basic information

EntryDatabase: PDB chemical components / ID: RFT
NameName: butyl 1-{[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino}-2-methyl-1-oxopropan-2-yl carbonotrithioate

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Chemical information

Composition
Formula: C15H24N2O3S3 / Number of atoms: 47 / Formula weight: 376.558 / Formal charge: 0
Others

6wyf

Type: non-polymer / PDB classification: HETAIN / Three letter code: RFT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6WYF
History
Create componentMay 13, 2020
Initial releaseNov 11, 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

ACDLabs 12.01C(C(SC(SCCCC)=S)(C)C)(NCCN1C(CCC1=O)=O)=O
CACTVS 3.385CCCCSC(=S)SC(C)(C)C(=O)NCCN1C(=O)CCC1=O
OpenEye OEToolkits 2.0.7CCCCSC(=S)SC(C)(C)C(=O)NCCN1C(=O)CCC1=O

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SMILES CANONICAL

CACTVS 3.385CCCCSC(=S)SC(C)(C)C(=O)NCCN1C(=O)CCC1=O
OpenEye OEToolkits 2.0.7CCCCSC(=S)SC(C)(C)C(=O)NCCN1C(=O)CCC1=O

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InChI

InChI 1.03InChI=1S/C15H24N2O3S3/c1-4-5-10-22-14(21)23-15(2,3)13(20)16-8-9-17-11(18)6-7-12(17)19/h4-10H2,1-3H3,(H,16,20)

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InChIKey

InChI 1.03RVSHKKVKYZTEOC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01butyl 1-{[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino}-2-methyl-1-oxopropan-2-yl carbonotrithioate
OpenEye OEToolkits 2.0.7~{N}-[2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethyl]-2-butylsulfanylcarbothioylsulfanyl-2-methyl-propanamide

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PDB entries

Showing all 3 items

PDB-6wyf:
Crystal structure of Human H-chain Ferritin variant 157C Delta C-star Modified with a RAFT Agent Soaked in an Acrylate Solution

PDB-6wyg:
Crystal structure of Human H-chain Ferritin variant 157C Delta C-star Modified with a RAFT agent

PDB-6wyh:
Crystal structure of Human H-chain Ferritin variant 157C Delta C-star Modified with a RAFT Agent Soaked in an Acrylate Solution

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