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- ChemComp-3SD: N~4~-(2,2-dimethylpropyl)-N~1~-{(2S)-1-[(4-methylbenzyl)amino]-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3SD
NameName: 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

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • 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 (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: C32H41N5O5 / Number of atoms: 83 / Formula weight: 575.698 / Formal charge: 0
Others

3sdi

02J

02L

HPE

02N

Type: PEPTIDE-LIKE / PDB classification: HETAIN / Three letter code: 3SD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SDI / Subcomponent: 02J, 02L, HPE, 02N
History
Create componentJun 15, 2011
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(NC(C(=O)NC(C(=O)NCc1ccc(cc1)C)CCc2ccccc2)CC(=O)NCC(C)(C)C)c3noc(c3)C
CACTVS 3.370Cc1onc(c1)C(=O)N[CH](CC(=O)NCC(C)(C)C)C(=O)N[CH](CCc2ccccc2)C(=O)NCc3ccc(C)cc3
OpenEye OEToolkits 1.7.2Cc1ccc(cc1)CNC(=O)C(CCc2ccccc2)NC(=O)C(CC(=O)NCC(C)(C)C)NC(=O)c3cc(on3)C

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SMILES CANONICAL

CACTVS 3.370Cc1onc(c1)C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](CCc2ccccc2)C(=O)NCc3ccc(C)cc3
OpenEye OEToolkits 1.7.2Cc1ccc(cc1)CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c3cc(on3)C

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InChI

InChI 1.03InChI=1S/C32H41N5O5/c1-21-11-13-24(14-12-21)19-33-29(39)25(16-15-23-9-7-6-8-10-23)35-30(40)26(18-28(38)34-20-32(3,4)5)36-31(41)27-17-22(2)42-37-27/h6-14,17,25-26H,15-16,18-20H2,1-5H3,(H,33,39)(H,34,38)(H,35,40)(H,36,41)/t25-,26-/m0/s1

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InChIKey

InChI 1.03KVWOEKNSWWTEAJ-UIOOFZCWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~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
OpenEye OEToolkits 1.7.2(2S)-N'-(2,2-dimethylpropyl)-2-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxidanylidene-4-phenyl-butan-2-yl]butanediamide

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PDB entries

Showing all 1 items

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

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