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- ChemComp-OEW: ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclohexyl-1-[[(2~{S},3~{R})-4-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: OEW
NameName: ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclohexyl-1-[[(2~{S},3~{R})-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butan-2-yl]amino]-1-oxidanylidene- ...Name: ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclohexyl-1-[[(2~{S},3~{R})-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
Synonyms: Tert-butyl (1-((S)-3-cyclohexyl-1-(((S)-4-(cyclopropylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate

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Chemical information

Composition
Formula: C30H43N5O7 / Number of atoms: 85 / Formula weight: 585.692 / Formal charge: 0
Others

6y7m

Type: non-polymer / PDB classification: HETAIN / Three letter code: OEW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Y7M
History
Create componentMar 2, 2020
Initial releaseMar 18, 2020
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(C)(C)OC(=O)NC1=CC=CN([CH](CC2CCCCC2)C(=O)N[CH](C[CH]3CC=NC3=O)[CH](O)C(=O)NC4CC4)C1=O
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)NC1=CC=CN(C1=O)C(CC2CCCCC2)C(=O)NC(CC3CC=NC3=O)C(C(=O)NC4CC4)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)OC(=O)NC1=CC=CN([C@@H](CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CC=NC3=O)[C@@H](O)C(=O)NC4CC4)C1=O
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)NC1=CC=CN(C1=O)[C@@H](CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CC=NC3=O)[C@H](C(=O)NC4CC4)O

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InChI

InChI 1.03InChI=1S/C30H43N5O7/c1-30(2,3)42-29(41)34-21-10-7-15-35(28(21)40)23(16-18-8-5-4-6-9-18)26(38)33-22(17-19-13-14-31-25(19)37)24(36)27(39)32-20-11-12-20/h7,10,14-15,18-20,22-24,36H,4-6,8-9,11-13,16-17H2,1-3H3,(H,32,39)(H,33,38)(H,34,41)/t19-,22-,23-,24+/m0/s1

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InChIKey

InChI 1.03SFLPCGWJLKRMNL-ZNEWLNCYSA-N

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PDB entries

Showing all 1 items

PDB-6y7m:
Crystal structure of the complex resulting from the reaction between the SARS-CoV main protease and tert-butyl (1-((S)-3-cyclohexyl-1-(((S)-4-(cyclopropylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate

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