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- ChemComp-83N: tert-butyl-N-[(2S)-1-[(2S,4S)-4-methoxy-2-[[(2S)-1-oxidanyl-3-[(3... -

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Basic information

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

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Chemical information

Composition
Formula: C23H40N4O7 / Number of atoms: 74 / Formula weight: 484.586 / Formal charge: 0
Others

7pt9
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: 83N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PT9
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 / 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 3.385CO[CH]1C[CH](N(C1)C(=O)[CH](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[CH](CO)C[CH]2CCNC2=O
OpenEye OEToolkits 2.0.7CC(C)C(C(=O)N1CC(CC1C(=O)NC(CC2CCNC2=O)CO)OC)NC(=O)OC(C)(C)C

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SMILES CANONICAL

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

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InChI

InChI 1.06InChI=1S/C23H40N4O7/c1-13(2)18(26-22(32)34-23(3,4)5)21(31)27-11-16(33-6)10-17(27)20(30)25-15(12-28)9-14-7-8-24-19(14)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 1.06AUPBHARHTRTBTF-ATIWLJMLSA-N

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PDB entries

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PDB-8okl:
Crystal structure of F2F-2020185-01X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2.

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