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- ChemComp-OEU: N-{(2S)-1-[(2-chlorobenzyl)amino]-1-oxo-4-phenylbutan-2-yl}-N~2~-... -

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Basic information

EntryDatabase: PDB chemical components / ID: OEU
NameName: N-{(2S)-1-[(2-chlorobenzyl)amino]-1-oxo-4-phenylbutan-2-yl}-N~2~-[3-(2-methylphenyl)propanoyl]-L-threoninamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • N-{(2s)-1-[(2-Chlorobenzyl)amino]-1-Oxo-4-Phenylbutan-2-Yl}-N~2~-[3-(2-Methylphenyl)propanoyl]-L-Threoninamide (PubChem)
Annotation
  • Function: inhibitor of Proteasome, EC: 3.4.25.1EC: inhibitor of Proteasome, EC: 3.4.25.1 / Info source: PubMed: 20875739
External info
Familydipeptides with a P3 threonine residue as non-covalent protease inhibitors

N-{(2S)-1-[(2-CHLOROBENZYL)AMINO]-1-OXO-4-PHENYLBUTAN-2-YL}-N~2~-[3-(2-METHYLPHENYL)PROPANOYL]-L-THREONINAMIDE / 4-(BENZYLOXY)-N-[(2S,3R)-3-HYDROXY-1-{[(2S)-1-{[(3-METHYLTHIOPHEN-2-YL)METHYL]AMINO}-1-OXO-4-PHENYLBUTAN-2-YL]AMINO}-1-OXOBUTAN-2-YL]BENZAMIDE / N~4~-(2,2-DIMETHYLPROPYL)-N~1~-{(2S)-1-[(4-METHYLBENZYL)AMINO]-1-OXO-4-PHENYLBUTAN-2-YL}-N~2~-[(5-METHYL-1,2-OXAZOL-3-YL)CARBONYL]-L-ASPARTAMIDE / N-[(2S)-3-(3-TERT-BUTYL-1,2,4-OXADIAZOL-5-YL)-1-({(2S)-1-[(4-METHYLBENZYL)AMINO]-1-OXO-4-PHENYLBUTAN-2-YL}AMINO)-1-OXOPROPAN-2-YL]-5-METHYL-1,2-OXAZOLE-3-CARBOXAMIDE

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Chemical information

Composition
Formula: C31H36ClN3O4 / Number of atoms: 75 / Formula weight: 550.088 / Formal charge: 0
Others

3oeu

02Q

THR

HPE

02R

Type: PEPTIDE-LIKE / PDB classification: HETAIN / Three letter code: OEU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OEU / Subcomponent: 02Q, THR, HPE, 02R
History
Create componentJun 17, 2011
External linksUniChem / ChemSpider / ChEMBL / 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 12.01Clc1ccccc1CNC(=O)C(NC(=O)C(NC(=O)CCc2ccccc2C)C(O)C)CCc3ccccc3
CACTVS 3.370C[CH](O)[CH](NC(=O)CCc1ccccc1C)C(=O)N[CH](CCc2ccccc2)C(=O)NCc3ccccc3Cl
OpenEye OEToolkits 1.7.2Cc1ccccc1CCC(=O)NC(C(C)O)C(=O)NC(CCc2ccccc2)C(=O)NCc3ccccc3Cl

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SMILES CANONICAL

CACTVS 3.370C[C@@H](O)[C@H](NC(=O)CCc1ccccc1C)C(=O)N[C@@H](CCc2ccccc2)C(=O)NCc3ccccc3Cl
OpenEye OEToolkits 1.7.2Cc1ccccc1CCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCc2ccccc2)C(=O)NCc3ccccc3Cl

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InChI

InChI 1.03InChI=1S/C31H36ClN3O4/c1-21-10-6-7-13-24(21)17-19-28(37)35-29(22(2)36)31(39)34-27(18-16-23-11-4-3-5-12-23)30(38)33-20-25-14-8-9-15-26(25)32/h3-15,22,27,29,36H,16-20H2,1-2H3,(H,33,38)(H,34,39)(H,35,37)/t22-,27+,29+/m1/s1

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InChIKey

InChI 1.03PBDVPZRRBJJONI-RVBRUHEGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{(2S)-1-[(2-chlorobenzyl)amino]-1-oxo-4-phenylbutan-2-yl}-N~2~-[3-(2-methylphenyl)propanoyl]-L-threoninamide
OpenEye OEToolkits 1.7.2(2S,3R)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxidanylidene-4-phenyl-butan-2-yl]-2-[3-(2-methylphenyl)propanoylamino]-3-oxidanyl-butanamide

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PDB entries

Showing all 1 items

PDB-3oeu:
Structure of yeast 20S open-gate proteasome with Compound 24

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