+Open data
-Basic information
Entry | Database: PDB chemical components / ID: O6K |
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Name | Name: ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino] ...Name: ~{ Synonyms: (S,S,S)-13b; 13b-K; ketoamide inhibitor 13b (bound) |
-Chemical information
Composition | Formula: C31H41N5O7 / Number of atoms: 84 / Formula weight: 595.687 / Formal charge: 0 | ||||||||
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Others | Type: non-polymer / PDB classification: HETAIN / Three letter code: O6K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Y2F | ||||||||
History |
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External links | UniChem / BindingDB / ChEBI / GtoPharmacology / PubChem / ChemSpider / Wikipedia search / Google search |
-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Details
-SMILES
CACTVS 3.385 | OpenEye OEToolkits 2.0.7 | |
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-SMILES CANONICAL
CACTVS 3.385 | OpenEye OEToolkits 2.0.7 | |
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-InChI
InChI 1.06 |
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-InChIKey
InChI 1.06 |
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-PDB entries
Showing all 5 items
PDB-6y2f:
Crystal structure (monoclinic form) of the complex resulting from the reaction between SARS-CoV-2 (2019-nCoV) main protease and tert-butyl (1-((S)-1-(((S)-4-(benzylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-3-cyclopropyl-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate (alpha-ketoamide 13b)
PDB-6y2g:
Crystal structure (orthorhombic form) of the complex resulting from the reaction between SARS-CoV-2 (2019-nCoV) main protease and tert-butyl (1-((S)-1-(((S)-4-(benzylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-3-cyclopropyl-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate (alpha-ketoamide 13b)
PDB-8a4t:
crystal structures of diastereomer (S,S,S)-13b (13b-K) in complex with the SARS-CoV-2 Mpro
PDB-8c9o:
Crystal structure of SARS-CoV-2 Mpro-S144A mutant in complex with 13b-K
PDB-8r0v:
SARS-CoV-2 Mpro (Omicron, P132H) in complex with alpha-ketoamide 13b-K at pH 6.5