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- ChemComp-5E8: ethyl (2Z,4S)-4-{[(2S)-2-methyl-3-phenylpropanoyl]amino}-5-[(3S)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5E8
NameName: ethyl (2Z,4S)-4-{[(2S)-2-methyl-3-phenylpropanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

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Chemical information

Composition
Formula: C21H28N2O4 / Number of atoms: 55 / Formula weight: 372.458 / Formal charge: 0
Others

5dp4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 500000000 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DP4
History
Create componentSep 16, 2015
Initial releaseMar 30, 2016
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

ACDLabs 12.01O=C1C(CCN1)CC(\C=C/C(OCC)=O)NC(=O)C(Cc2ccccc2)C
CACTVS 3.385CCOC(=O)C=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](C)Cc2ccccc2
OpenEye OEToolkits 1.9.2CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(C)Cc2ccccc2

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)\C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](C)Cc2ccccc2
OpenEye OEToolkits 1.9.2CCOC(=O)C=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](C)Cc2ccccc2

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InChI

InChI 1.03InChI=1S/C21H28N2O4/c1-3-27-19(24)10-9-18(14-17-11-12-22-21(17)26)23-20(25)15(2)13-16-7-5-4-6-8-16/h4-10,15,17-18H,3,11-14H2,1-2H3,(H,22,26)(H,23,25)/t15-,17-,18+/m0/s1

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InChIKey

InChI 1.03XDPDGHIMOBFVDD-RYQLBKOJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01ethyl (2Z,4S)-4-{[(2S)-2-methyl-3-phenylpropanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
OpenEye OEToolkits 1.9.2ethyl (4S)-4-[[(2S)-2-methyl-3-phenyl-propanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pent-2-enoate

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PDB entries

Showing all 1 items

PDB-5dp4:
Crystal Structure of EV71 3C Proteinase in complex with compound 3

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