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- ChemComp-E22: (2~{S})-~{N}-[(1~{R},2~{S})-1-cyano-1-oxidanyl-3-[(3~{S})-2-oxida... -

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Basic information

EntryDatabase: PDB chemical components / ID: E22
NameName: (2~{S})-~{N}-[(1~{R},2~{S})-1-cyano-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-3-phenyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanamide

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BIRD information

TypePeptide-like / Enzyme inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C27H30N4O4 / Number of atoms: 65 / Formula weight: 474.552 / Formal charge: 0
Others

5bpe

TCA

PHE

4UG

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E22 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5BPE / Subcomponent: TCA, PHE, 4UG
History
Create componentJun 3, 2015
Modify subcomponent listNov 16, 2015
Modify model coordinates codeNov 16, 2015
Initial releaseNov 25, 2015
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](C#N)[CH](C[CH]1CCCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)C=Cc3ccccc3
OpenEye OEToolkits 2.0.4c1ccc(cc1)CC(C(=O)NC(CC2CCCNC2=O)C(C#N)O)NC(=O)C=Cc3ccccc3

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SMILES CANONICAL

CACTVS 3.385O[C@@H](C#N)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)\C=C\c3ccccc3
OpenEye OEToolkits 2.0.4c1ccc(cc1)C[C@@H](C(=O)N[C@@H](C[C@@H]2CCCNC2=O)[C@H](C#N)O)NC(=O)/C=C/c3ccccc3

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InChI

InChI 1.03InChI=1S/C27H30N4O4/c28-18-24(32)22(17-21-12-7-15-29-26(21)34)31-27(35)23(16-20-10-5-2-6-11-20)30-25(33)14-13-19-8-3-1-4-9-19/h1-6,8-11,13-14,21-24,32H,7,12,15-17H2,(H,29,34)(H,30,33)(H,31,35)/b14-13+/t21-,22-,23-,24-/m0/s1

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InChIKey

InChI 1.03UJFNOZFDUMAJFU-XSAZPJIKSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4(2~{S})-~{N}-[(1~{R},2~{S})-1-cyano-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-3-phenyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanamide

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PDB entries

Showing all 1 items

PDB-5bpe:
Crystal structure of EV71 3Cpro in complex with a potent and selective Inhibitor

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