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- ChemComp-H60: (2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenep... -

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Basic information

EntryDatabase: PDB chemical components / ID: H60
NameName: (2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]hexanamide

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Chemical information

Composition
Formula: C23H31N3O4 / Number of atoms: 61 / Formula weight: 413.51 / Formal charge: 0
Others

7dgf

TCA

NLE

ELF

Type: non-polymer / PDB classification: HETAIN / Three letter code: H60 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7DGF / Subcomponent: TCA, NLE, ELF
History
Create componentNov 17, 2020
Modify component comp-IDNov 18, 2020
Initial releaseNov 24, 2021
External linksUniChem / ChemSpider / ChEMBL / 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 3.385CCCC[CH](NC(=O)C=Cc1ccccc1)C(=O)N[CH](C[CH]2CCCNC2=O)C=O
OpenEye OEToolkits 2.0.7CCCCC(C(=O)NC(CC1CCCNC1=O)C=O)NC(=O)C=Cc2ccccc2

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SMILES CANONICAL

CACTVS 3.385CCCC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)C=O
OpenEye OEToolkits 2.0.7CCCC[C@@H](C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C=O)NC(=O)/C=C/c2ccccc2

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InChI

InChI 1.03InChI=1S/C23H31N3O4/c1-2-3-11-20(26-21(28)13-12-17-8-5-4-6-9-17)23(30)25-19(16-27)15-18-10-7-14-24-22(18)29/h4-6,8-9,12-13,16,18-20H,2-3,7,10-11,14-15H2,1H3,(H,24,29)(H,25,30)(H,26,28)/b13-12+/t18-,19-,20-/m0/s1

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InChIKey

InChI 1.03MBIWELOVLSUPFE-GITLDSMSSA-N

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PDB entries

Showing all 1 items

PDB-7dgf:
The co-crystal structure of SARS-CoV-2 main protease with peptidomimetic inhibitor (S)-2-cinnamamido-N-((S)-1-oxo-3-((S)-2-oxopiperidin-3-yl)propan-2-yl)hexanamide

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