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- ChemComp-D03: (S)-N-benzyl-3-((S)-2-cinnamamido-3-phenylpropanamido)-2-oxo-4-((... -

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Basic information

EntryDatabase: PDB chemical components / ID: D03
NameName: (S)-N-benzyl-3-((S)-2-cinnamamido-3-phenylpropanamido)-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide

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Chemical information

Composition
Formula: C33H36N4O5 / Number of atoms: 78 / Formula weight: 568.663 / Formal charge: 0
Others

5n19

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D03 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5N19
History
Create componentFeb 6, 2017
Initial releaseFeb 28, 2018
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[CH]([CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)C=Cc3ccccc3)C(=O)NCc4ccccc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC(C(=O)NC(CC2CCNC2=O)C(C(=O)NCc3ccccc3)O)NC(=O)C=Cc4ccccc4

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SMILES CANONICAL

CACTVS 3.385O[C@@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c3ccccc3)C(=O)NCc4ccccc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)C[C@@H](C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](C(=O)NCc3ccccc3)O)NC(=O)/C=C/c4ccccc4

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InChI

InChI 1.03InChI=1S/C33H36N4O5/c38-29(17-16-23-10-4-1-5-11-23)36-28(20-24-12-6-2-7-13-24)32(41)37-27(21-26-18-19-34-31(26)40)30(39)33(42)35-22-25-14-8-3-9-15-25/h1-17,26-28,30,39H,18-22H2,(H,34,40)(H,35,42)(H,36,38)(H,37,41)/b17-16+/t26-,27-,28-,30-/m0/s1

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InChIKey

InChI 1.03ZTFAWEJBUOCZIL-NHTHZNHESA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S},3~{S})-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-~{N}-(phenylmethyl)-3-[[(2~{S})-3-phenyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanoyl]amino]butanamide

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PDB entries

Showing all 3 items

PDB-5n19:
Structure of SARS coronavirus main protease in complex with the alpha-ketoamide (S)-N-benzyl-3-((S)-2-cinnamamido-3-phenylpropanamido)-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide

PDB-5nfs:
Structure of coxsackievirus B3 3C protease in complex with the alpha-ketoamide (S)-N-benzyl-3-((S)-2-cinnamamido-3-phenylpropanamido)-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide (cinnamoyl-phenylalanine-GlnLactam-CO-CO-NH-benzyl)

PDB-6fv2:
Structure of human coronavirus NL63 main protease in complex with the alpha-ketoamide (S)-N-benzyl-3-((S)-2-cinnamamido-3-phenylpropanamido)-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide (cinnamoyl-phenylalanine-GlnLactam-CO-CO-NH-benzyl)

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