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- ChemComp-EP9: N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S,3S)-3-hydroxy-1-(4-hydrox... -

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Basic information

EntryDatabase: PDB chemical components / ID: EP9
NameName: N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]-L-leucinamide
Synonyms: Z-Leu-Leu-TyrCOCHO, hemiketal form

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C30H41N3O7 / Number of atoms: 81 / Formula weight: 555.662 / Formal charge: 0
Others

3okj

PHQ

LEU

LEU

OKJ

Type: peptide-like / PDB classification: HETAIN / Three letter code: EP9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OKJ / Subcomponent: PHQ, LEU, LEU, OKJ
History
Create componentApr 19, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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(Cc2ccc(O)cc2)C(O)C=O)CC(C)C)CC(C)C
CACTVS 3.370CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC(C)C)C(=O)N[CH](Cc2ccc(O)cc2)[CH](O)C=O
OpenEye OEToolkits 1.7.2CC(C)CC(C(=O)NC(Cc1ccc(cc1)O)C(C=O)O)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2

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SMILES CANONICAL

CACTVS 3.370CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)[C@H](O)C=O
OpenEye OEToolkits 1.7.2CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)[C@@H](C=O)O)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2

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InChI

InChI 1.03InChI=1S/C30H41N3O7/c1-19(2)14-25(28(37)31-24(27(36)17-34)16-21-10-12-23(35)13-11-21)32-29(38)26(15-20(3)4)33-30(39)40-18-22-8-6-5-7-9-22/h5-13,17,19-20,24-27,35-36H,14-16,18H2,1-4H3,(H,31,37)(H,32,38)(H,33,39)/t24-,25-,26-,27+/m0/s1

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InChIKey

InChI 1.03PAKIBQXHXYRZNI-YIPNQBBMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]-L-leucinamide
OpenEye OEToolkits 1.7.2(phenylmethyl) N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-(4-hydroxyphenyl)-3-oxidanyl-4-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-3okj:
Alpha-keto-aldehyde binding mechanism reveals a novel lead structure motif for proteasome inhibition

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