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- ChemComp-G83: ETHYL (5S,8S,11R)-8-BENZYL-5-(2-TERT-BUTOXY-2-OXOETHYL)-3,6,9-TRI... -

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Basic information

EntryDatabase: PDB chemical components / ID: G83
NameName: ethyl (5S,8S,11R)-8-benzyl-5-(2-tert-butoxy-2-oxoethyl)-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: C36H48N4O9 / Number of atoms: 97 / Formula weight: 680.788 / Formal charge: 0
Others

3zvd

Type: non-polymer / PDB classification: HETAIN / Three letter code: G83 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZVD
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)CC(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](CC(=O)OC(C)(C)C)NC(=O)OCc3ccccc3
OpenEye OEToolkits 1.9.2CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=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](CC(=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](CC(=O)OC(C)(C)C)NC(=O)OCc3ccccc3

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InChI

InChI 1.03InChI=1S/C36H48N4O9/c1-5-47-30(41)17-16-27(21-26-18-19-37-32(26)43)38-33(44)28(20-24-12-8-6-9-13-24)39-34(45)29(22-31(42)49-36(2,3)4)40-35(46)48-23-25-14-10-7-11-15-25/h6-15,26-29H,5,16-23H2,1-4H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46)/t26-,27+,28-,29-/m0/s1

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InChIKey

InChI 1.03DAQSBCFYXOITIO-CRNKYVSFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01ethyl (5S,8S,11R)-8-benzyl-5-(2-tert-butoxy-2-oxoethyl)-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 1.9.2ethyl (4R)-4-[[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxidanylidene-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenyl-propanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate

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PDB entries

Showing all 4 items

PDB-3tns:
Crystal structure of SARS coronavirus main protease complexed with an alpha, beta-unsaturated ethyl ester inhibitor SG83

PDB-3zvd:
3C protease of Enterovirus 68 complexed with Michael receptor inhibitor 83

PDB-3zz9:
Crystal structure of 3C protease of coxsackievirus B3 complexed with alpha, beta-unsaturated ethyl ester inhibitor 83

PDB-3zzc:
Crystal structure of 3C protease mutant (T68A and N126Y) of coxsackievirus B3 complexed with alpha, beta-unsaturated ethyl ester inhibitor 83

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