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- ChemComp-H6R: (2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenep... -

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Basic information

EntryDatabase: PDB chemical components / ID: H6R
NameName: (2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pent-4-ynamide

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Chemical information

Composition
Formula: C21H23N3O4 / Number of atoms: 51 / Formula weight: 381.425 / Formal charge: 0
Others

7dhj

TCA

LPH

ELL

Type: non-polymer / PDB classification: HETAIN / Three letter code: H6R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7DHJ / Subcomponent: TCA, LPH, ELL
History
Create componentNov 19, 2020
Initial releaseNov 24, 2021
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 3.385O=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC#C)NC(=O)C=Cc2ccccc2
OpenEye OEToolkits 2.0.7C#CCC(C(=O)NC(CC1CCNC1=O)C=O)NC(=O)C=Cc2ccccc2

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SMILES CANONICAL

CACTVS 3.385O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC#C)NC(=O)/C=C/c2ccccc2
OpenEye OEToolkits 2.0.7C#CC[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)NC(=O)/C=C/c2ccccc2

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InChI

InChI 1.03InChI=1S/C21H23N3O4/c1-2-6-18(24-19(26)10-9-15-7-4-3-5-8-15)21(28)23-17(14-25)13-16-11-12-22-20(16)27/h1,3-5,7-10,14,16-18H,6,11-13H2,(H,22,27)(H,23,28)(H,24,26)/b10-9+/t16-,17-,18-/m0/s1

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InChIKey

InChI 1.03QZMKOYAKHMOPIL-GIGACSBGSA-N

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PDB entries

Showing all 1 items

PDB-7dhj:
The co-crystal structure of SARS-CoV-2 main protease with the peptidomimetic inhibitor (S)-2-cinnamamido-N-((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)pent-4-ynamide

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