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- ChemComp-2LR: N-[(benzyloxy)carbonyl]-L-leucyl-N-{(1R,2S)-1-hydroxy-4-methyl-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2LR
NameName: N-[(benzyloxy)carbonyl]-L-leucyl-N-{(1R,2S)-1-hydroxy-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-2-yl}-L-leucinamide
Synonyms: PHQ-LEU-LEU-LEU-EPOXYKETONE, unbound form

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C29H47N3O6 / Number of atoms: 85 / Formula weight: 533.7 / Formal charge: 0
Others

4no9

PHQ

LEU

LEU

2LS

Type: peptide-like / PDB classification: HETAIN / Three letter code: 2LR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NO9 / Subcomponent: PHQ, LEU, LEU, 2LS
History
Create componentNov 28, 2013
Initial releaseFeb 12, 2014
Modify synonymsMar 13, 2021
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(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(C(O)C2(OC2)C)CC(C)C)CC(C)C)CC(C)C
CACTVS 3.370CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1)[CH](O)[C]2(C)CO2
OpenEye OEToolkits 1.7.6CC(C)CC(C(C1(CO1)C)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2

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SMILES CANONICAL

CACTVS 3.370CC(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@@]2(C)CO2
OpenEye OEToolkits 1.7.6CC(C)C[C@@H]([C@H]([C@]1(CO1)C)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/C29H47N3O6/c1-18(2)13-22(25(33)29(7)17-38-29)30-26(34)23(14-19(3)4)31-27(35)24(15-20(5)6)32-28(36)37-16-21-11-9-8-10-12-21/h8-12,18-20,22-25,33H,13-17H2,1-7H3,(H,30,34)(H,31,35)(H,32,36)/t22-,23-,24-,25+,29+/m0/s1

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InChIKey

InChI 1.03HBAZSHAOSQCUFB-ABJYOQOBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(benzyloxy)carbonyl]-L-leucyl-N-{(1R,2S)-1-hydroxy-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-2-yl}-L-leucinamide
OpenEye OEToolkits 1.7.6(phenylmethyl) N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(1R,2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxidanyl-pentan-2-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-4no9:
yCP in complex with Z-Leu-Leu-Leu-epoxyketone

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