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- ChemComp-83F: tert-butyl-N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[[(2S)-1-oxidan... -

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Basic information

EntryDatabase: PDB chemical components / ID: 83F
NameName: tert-butyl-N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]carbamate
Synonyms: tert-butyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]carbamate

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Chemical information

Composition
Formula: C23H40N4O6 / Number of atoms: 73 / Formula weight: 468.587 / Formal charge: 0
Others

7pt8
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: 83F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PT8
History
Create componentOct 4, 2021
Modify formulaOct 4, 2021
Modify aromatic flagOct 4, 2021
Modify descriptorAug 22, 2022
Initial releaseMay 3, 2023
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

CACTVS 3.385CC(C)[CH](NC(=O)OC(C)(C)C)C(=O)N1C[CH](C)C[CH]1C(=O)N[CH](CO)C[CH]2CCNC2=O
OpenEye OEToolkits 2.0.7CC1CC(N(C1)C(=O)C(C(C)C)NC(=O)OC(C)(C)C)C(=O)NC(CC2CCNC2=O)CO

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](C)C[C@H]1C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
OpenEye OEToolkits 2.0.7C[C@H]1C[C@H](N(C1)C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO

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InChI

InChI 1.06InChI=1S/C23H40N4O6/c1-13(2)18(26-22(32)33-23(4,5)6)21(31)27-11-14(3)9-17(27)20(30)25-16(12-28)10-15-7-8-24-19(15)29/h13-18,28H,7-12H2,1-6H3,(H,24,29)(H,25,30)(H,26,32)/t14-,15-,16-,17-,18-/m0/s1

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InChIKey

InChI 1.06CUINDADQQONHSA-ATIWLJMLSA-N

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PDB entries

Showing all 1 items

PDB-8okk:
Crystal structure of F2F-2020184-00X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2.

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