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- ChemComp-2LV: N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S,3S)-2-hydroxy-5-methyl-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2LV
NameName: N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S,3S)-2-hydroxy-5-methyl-1-oxo-1-(phenylamino)hexan-3-yl]-L-leucinamide
Synonyms: PHQ-Leu-Leu-Leu-ketoamide, bound form

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition
Source
  • Saccharomyces cerevisiae (brewer's yeast), :

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Chemical information

Composition
Formula: C33H48N4O6 / Number of atoms: 91 / Formula weight: 596.757 / Formal charge: 0
Others

4no8

PHQ

LEU

LEU

L3O

ANL

Type: peptide-like / PDB classification: HETAIN / Three letter code: 2LV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NO8 / Subcomponent: PHQ, LEU, LEU, L3O, ANL
History
Create componentNov 29, 2013
Initial releaseFeb 12, 2014
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / ZINC / 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(Nc1ccccc1)C(O)C(NC(=O)C(NC(=O)C(NC(=O)OCc2ccccc2)CC(C)C)CC(C)C)CC(C)C
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1)[CH](O)C(=O)Nc2ccccc2
OpenEye OEToolkits 1.7.6CC(C)CC(C(C(=O)Nc1ccccc1)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@H](O)C(=O)Nc2ccccc2
OpenEye OEToolkits 1.7.6CC(C)C[C@@H]([C@@H](C(=O)Nc1ccccc1)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2

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InChI

InChI 1.03InChI=1S/C33H48N4O6/c1-21(2)17-26(29(38)32(41)34-25-15-11-8-12-16-25)35-30(39)27(18-22(3)4)36-31(40)28(19-23(5)6)37-33(42)43-20-24-13-9-7-10-14-24/h7-16,21-23,26-29,38H,17-20H2,1-6H3,(H,34,41)(H,35,39)(H,36,40)(H,37,42)/t26-,27-,28-,29-/m0/s1

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InChIKey

InChI 1.03XUZGBFOVPMXSJC-DZUOILHNSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S,3S)-2-hydroxy-5-methyl-1-oxo-1-(phenylamino)hexan-3-yl]-L-leucinamide
OpenEye OEToolkits 1.7.6(phenylmethyl) N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S,3S)-5-methyl-2-oxidanyl-1-oxidanylidene-1-phenylazanyl-hexan-3-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-4no8:
yCP in complex with Z-Leu-Leu-Leu-ketoamide

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