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- ChemComp-G82: ETHYL (5S,8S,11R)-8-BENZYL-5-(3-TERT-BUTOXY-3-OXOPROPYL)-3,6,9-TR... -

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Basic information

EntryDatabase: PDB chemical components / ID: G82
NameName: ethyl (5S,8S,11R)-8-benzyl-5-(3-tert-butoxy-3-oxopropyl)-3,6,9-trioxo-11-{[(3S)-2-oxopyrrolidin-3-yl]methyl}-1-phenyl-2-oxa-4,7,10-triazatetradecan-14-oate

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Chemical information

Composition
Formula: C37H50N4O9 / Number of atoms: 100 / Formula weight: 694.814 / Formal charge: 0
Others

3zvc

Type: non-polymer / PDB classification: HETAIN / Three letter code: G82 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZVC
History
Create componentJul 24, 2011
Modify descriptorSep 5, 2014
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=C(OC(C)(C)C)CCC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CC2C(=O)NCC2)CCC(=O)OCC)Cc3ccccc3
CACTVS 3.385CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](CCC(=O)OC(C)(C)C)NC(=O)OCc3ccccc3
OpenEye OEToolkits 1.9.2CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2)NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)OCc3ccccc3

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCc3ccccc3
OpenEye OEToolkits 1.9.2CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCc3ccccc3

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InChI

InChI 1.03InChI=1S/C37H50N4O9/c1-5-48-31(42)18-16-28(23-27-20-21-38-33(27)44)39-35(46)30(22-25-12-8-6-9-13-25)40-34(45)29(17-19-32(43)50-37(2,3)4)41-36(47)49-24-26-14-10-7-11-15-26/h6-15,27-30H,5,16-24H2,1-4H3,(H,38,44)(H,39,46)(H,40,45)(H,41,47)/t27-,28+,29-,30-/m0/s1

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InChIKey

InChI 1.03MMMLJIROCXIHMV-XJYHXZFBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01ethyl (5S,8S,11R)-8-benzyl-5-(3-tert-butoxy-3-oxopropyl)-3,6,9-trioxo-11-{[(3S)-2-oxopyrrolidin-3-yl]methyl}-1-phenyl-2-oxa-4,7,10-triazatetradecan-14-oate (non-preferred name)
OpenEye OEToolkits 1.9.2tert-butyl (4S)-5-[[(2S)-1-[[(2R)-5-ethoxy-5-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-5-oxidanylidene-4-(phenylmethoxycarbonylamino)pentanoate

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PDB entries

Showing all 3 items

PDB-3tiu:
Crystal structure of SARS coronavirus main protease complexed with an alpha,beta-unsaturated ethyl ester inhibitor SG82

PDB-3zvc:
3C protease of Enterovirus 68 complexed with Michael receptor inhibitor 82

PDB-3zz8:
Crystal structure of 3C protease of coxsackievirus B3 complexed with alpha, beta-unsaturated ethyl ester inhibitor 82

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