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- ChemComp-G85: N-[(benzyloxy)carbonyl]-O-tert-butyl-L-seryl-N-{(2R)-5-ethoxy-5-o... -

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Basic information

EntryDatabase: PDB chemical components / ID: G85
NameName: N-[(benzyloxy)carbonyl]-O-tert-butyl-L-seryl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide

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Chemical information

Composition
Formula: C35H48N4O8 / Number of atoms: 95 / Formula weight: 652.778 / Formal charge: 0
Others

3zvf

PHQ

RZ4

PHE

CEV

Type: peptide-like / PDB classification: HETAIN / Three letter code: G85 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZVF / Subcomponent: PHQ, RZ4, PHE, CEV
History
Create componentJul 25, 2011
Modify subcomponent listJul 25, 2011
Modify linking typeApr 4, 2012
Modify subcomponent listApr 5, 2012
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(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(CC2C(=O)NCC2)CCC(=O)OCC)Cc3ccccc3)COC(C)(C)C
CACTVS 3.370CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](COC(C)(C)C)NC(=O)OCc3ccccc3
OpenEye OEToolkits 1.7.6CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2)NC(=O)C(COC(C)(C)C)NC(=O)OCc3ccccc3

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SMILES CANONICAL

CACTVS 3.370CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](COC(C)(C)C)NC(=O)OCc3ccccc3
OpenEye OEToolkits 1.7.6CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](COC(C)(C)C)NC(=O)OCc3ccccc3

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InChI

InChI 1.03InChI=1S/C35H48N4O8/c1-5-45-30(40)17-16-27(21-26-18-19-36-31(26)41)37-32(42)28(20-24-12-8-6-9-13-24)38-33(43)29(23-47-35(2,3)4)39-34(44)46-22-25-14-10-7-11-15-25/h6-15,26-29H,5,16-23H2,1-4H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44)/t26-,27+,28-,29-/m0/s1

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InChIKey

InChI 1.03JRBUWNJDFCUWEM-CRNKYVSFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(benzyloxy)carbonyl]-O-tert-butyl-L-seryl-N-[(1R)-4-ethoxy-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}butyl]-L-phenylalaninamide
OpenEye OEToolkits 1.7.6ethyl (4R)-4-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate

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PDB entries

Showing all 5 items

PDB-2ynb:
Crystal structure of the main protease of coronavirus HKU4 in complex with a Michael acceptor SG85

PDB-3tnt:
Crystal structure of SARS coronavirus main protease complexed with an alpha, beta-unsaturated ethyl ester inhibitor SG85

PDB-3zvf:
3C protease of Enterovirus 68 complexed with Michael receptor inhibitor 85

PDB-3zzb:
Crystal structure of 3C protease of coxsackievirus B3 complexed with alpha, beta-unsaturated ethyl ester inhibitor 85

PDB-3zzd:
Crystal structure of 3C protease mutant (T68A and N126Y) of coxsackievirus B3 complexed with alpha, beta-unsaturated ethyl ester inhibitor 85

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