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- ChemComp-8O5: (2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[[(~{E})-3-phenylprop-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8O5
NameName: (2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-~{N}-(phenylmethyl)butanamide

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Chemical information

Composition
Formula: C30H36N4O5 / Number of atoms: 75 / Formula weight: 532.631 / Formal charge: 0
Others

5n5o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8O5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5N5O
History
Create componentFeb 14, 2017
Initial releaseMar 7, 2018
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 3.385O[CH]([CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)NC(=O)C=Cc3ccccc3)C(=O)NCc4ccccc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)CNC(=O)C(C(CC2CCNC2=O)NC(=O)C(CC3CC3)NC(=O)C=Cc4ccccc4)O

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SMILES CANONICAL

CACTVS 3.385O[C@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)NC(=O)/C=C/c3ccccc3)C(=O)NCc4ccccc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)CNC(=O)[C@@H]([C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H](CC3CC3)NC(=O)/C=C/c4ccccc4)O

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InChI

InChI 1.03InChI=1S/C30H36N4O5/c35-26(14-13-20-7-3-1-4-8-20)33-25(17-21-11-12-21)29(38)34-24(18-23-15-16-31-28(23)37)27(36)30(39)32-19-22-9-5-2-6-10-22/h1-10,13-14,21,23-25,27,36H,11-12,15-19H2,(H,31,37)(H,32,39)(H,33,35)(H,34,38)/b14-13+/t23-,24-,25-,27+/m0/s1

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InChIKey

InChI 1.03VXPGYVPTHDUTNQ-BXCMFHCISA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5n5o:
Structure of SARS coronavirus main protease in complex with the alpha-ketoamide (S)-N-benzyl-3-((S)-2-cinnamamido-3-cyclopropylpropanamido)-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide (Cinnamoyl-cyclopropylalanine-GlnLactam-CO-CO-NH-benzyl)

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