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- ChemComp-ZU5: N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-[(1R)-4-cyclopr... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZU5
NameName: N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-[(1R)-4-cyclopropyl-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}butyl]-L-leucinamide
Synonyms: TG-0205486

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BIRD information

TypePeptide-like / Enzyme Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C34H52N4O7 / Number of atoms: 97 / Formula weight: 628.799 / Formal charge: 0
Others

2zu5

PHQ

ZU0

LEU

2UA

Type: peptide-like / PDB classification: HETAIN / Three letter code: ZU5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZU5 / Subcomponent: PHQ, ZU0, LEU, 2UA
History
Create componentDec 10, 2008
Other modificationNov 10, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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)C3CC3)CC(C)C)C(OC(C)(C)C)C
CACTVS 3.370CC(C)C[CH](NC(=O)[CH](NC(=O)OCc1ccccc1)[CH](C)OC(C)(C)C)C(=O)N[CH](CCC(=O)C2CC2)C[CH]3CCNC3=O
OpenEye OEToolkits 1.7.0CC(C)CC(C(=O)NC(CCC(=O)C1CC1)CC2CCNC2=O)NC(=O)C(C(C)OC(C)(C)C)NC(=O)OCc3ccccc3

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SMILES CANONICAL

CACTVS 3.370CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)OC(C)(C)C)C(=O)N[C@H](CCC(=O)C2CC2)C[C@@H]3CCNC3=O
OpenEye OEToolkits 1.7.0C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)C1CC1)C[C@@H]2CCNC2=O)NC(=O)OCc3ccccc3)OC(C)(C)C

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InChI

InChI 1.03InChI=1S/C34H52N4O7/c1-21(2)18-27(31(41)36-26(14-15-28(39)24-12-13-24)19-25-16-17-35-30(25)40)37-32(42)29(22(3)45-34(4,5)6)38-33(43)44-20-23-10-8-7-9-11-23/h7-11,21-22,24-27,29H,12-20H2,1-6H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43)/t22-,25+,26-,27+,29+/m1/s1

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InChIKey

InChI 1.03QIMPWBPEAHOISN-XSLDCGIXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2R)-5-cyclopropyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-leucinamide
OpenEye OEToolkits 1.7.0phenylmethyl N-[(2S,3R)-1-[[(2S)-1-[[(2R)-5-cyclopropyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxo-butan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-2zu5:
complex structure of SARS-CoV 3CL protease with TG-0205486

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