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- ChemComp-5E9: ethyl (2Z,4S)-4-{[(2R,5S)-5-amino-2-(4-fluorobenzyl)-6-methyl-4-o... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5E9
NameName: ethyl (2Z,4S)-4-{[(2R,5S)-5-amino-2-(4-fluorobenzyl)-6-methyl-4-oxoheptanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

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Chemical information

Composition
Formula: C26H36FN3O5 / Number of atoms: 71 / Formula weight: 489.58 / Formal charge: 0
Others

5dp5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5000000000 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DP5
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 12.01C(CC(C(N)C(C)C)=O)(Cc1ccc(cc1)F)C(NC(/C=C\C(=O)OCC)CC2CCNC2=O)=O
CACTVS 3.385CCOC(=O)C=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC(=O)[CH](N)C(C)C)Cc2ccc(F)cc2
OpenEye OEToolkits 1.9.2CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(Cc2ccc(cc2)F)CC(=O)C(C(C)C)N

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)\C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](N)C(C)C)Cc2ccc(F)cc2
OpenEye OEToolkits 1.9.2CCOC(=O)C=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccc(cc2)F)CC(=O)[C@H](C(C)C)N

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InChI

InChI 1.03InChI=1S/C26H36FN3O5/c1-4-35-23(32)10-9-21(14-18-11-12-29-25(18)33)30-26(34)19(15-22(31)24(28)16(2)3)13-17-5-7-20(27)8-6-17/h5-10,16,18-19,21,24H,4,11-15,28H2,1-3H3,(H,29,33)(H,30,34)/t18-,19+,21+,24-/m0/s1

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InChIKey

InChI 1.03XNNMMJDBDBVGGO-HSJYVMOXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01ethyl (2Z,4S)-4-{[(2R,5S)-5-amino-2-(4-fluorobenzyl)-6-methyl-4-oxoheptanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
OpenEye OEToolkits 1.9.2ethyl (4S)-4-[[(2R,5S)-5-azanyl-2-[(4-fluorophenyl)methyl]-6-methyl-4-oxidanylidene-heptanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pent-2-enoate

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PDB entries

Showing all 1 items

PDB-5dp5:
Crystal Structure of EV71 3C Proteinase in complex with compound 4

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