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- ChemComp-EOC: (2~{S})-4-methyl-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxida... -

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Basic information

EntryDatabase: PDB chemical components / ID: EOC
NameName: (2~{S})-4-methyl-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pentanamide

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Chemical information

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

6lny

TCA

LEU

ELF

Type: non-polymer / PDB classification: HETAIN / Three letter code: EOC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LNY / Subcomponent: TCA, LEU, ELF
History
Create componentJan 17, 2020
Initial releaseMay 27, 2020
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)C[CH](NC(=O)C=Cc1ccccc1)C(=O)N[CH](C[CH]2CCCNC2=O)C=O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCCNC1=O)C=O)NC(=O)C=Cc2ccccc2

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)C=O
OpenEye OEToolkits 2.0.7CC(C)C[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/c1-16(2)13-20(26-21(28)11-10-17-7-4-3-5-8-17)23(30)25-19(15-27)14-18-9-6-12-24-22(18)29/h3-5,7-8,10-11,15-16,18-20H,6,9,12-14H2,1-2H3,(H,24,29)(H,25,30)(H,26,28)/b11-10+/t18-,19-,20-/m0/s1

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InChIKey

InChI 1.03PGSZEJLOKWOQSW-VRXHGMAYSA-N

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PDB entries

Showing all 1 items

PDB-6lny:
The co-crystal structure of Severe Acute Respiratory Syndrome Coronavirus 3C-Like Protease with aldehyde M15

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