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- BIRD-PRD_000405: N-acetyl-L-valyl-3,3-dimethyl-L-alpha-aspartyl-N~4~,N~4~-dimethyl... -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000405
StatusStatus: REF ONLY
NameN-acetyl-L-valyl-3,3-dimethyl-L-alpha-aspartyl-N~4~,N~4~-dimethyl-N~1~-[(1R)-3,3,3-trifluoro-1-methyl-2-oxopropyl]-L-as partamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • (S)-3-((S)-2-Acetylamino-3-methyl-butanoylamino)-N-[(S)-2-dimethylcarbamoyl-1-(3,3,3-trifluoro-1-methyl-2-oxo-propylcarbamoyl)-ethyl]-2,2-dimethyl-succinamic acid (PubChem)
Annotation
  • Function: Inhibitor of CAPSID PROTEIN P40 ASSEMBLIN PROTEASE, EC: 3.4.21.97EC: Inhibitor of CAPSID PROTEIN P40 ASSEMBLIN PROTEASE, EC: 3.4.21.97 / Info source: PubMed: 12549906
External info
FamilyTrifluoromethylketone containing protease inhibitor

N-acetyl-L-valyl-3,3-dimethyl-L-alpha-aspartyl-N~4~,N~4~-dimethyl-N~1~-[(1R)-3,3,3-trifluoro-1-methyl-2-oxopropyl]-L-as partamide

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Chemical information

Composition
Formula: C23H36F3N5O8 / Formula weight: 567.556
OthersType: peptide-like
History
External linksUniChem / ChemSpider / 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)NC(C(=O)C(F)(F)F)C)CC(=O)N(C)C)C(C(=O)O)(C)C)C(NC(=O)C)C(C)C
CACTVS 3.370CC(C)[CH](NC(C)=O)C(=O)N[CH](C(=O)N[CH](CC(=O)N(C)C)C(=O)N[CH](C)C(=O)C(F)(F)F)C(C)(C)C(O)=O
OpenEye OEToolkits 1.7.6CC(C)C(C(=O)NC(C(=O)NC(CC(=O)N(C)C)C(=O)NC(C)C(=O)C(F)(F)F)C(C)(C)C(=O)O)NC(=O)C

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SMILES CANONICAL

CACTVS 3.370CC(C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N(C)C)C(=O)N[C@@H](C)C(=O)C(F)(F)F)C(C)(C)C(O)=O
OpenEye OEToolkits 1.7.6C[C@@H](C(=O)C(F)(F)F)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@H](C(C)(C)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)C

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InChI

InChI 1.03InChI=1S/C23H36F3N5O8/c1-10(2)15(28-12(4)32)19(36)30-16(22(5,6)21(38)39)20(37)29-13(9-14(33)31(7)8)18(35)27-11(3)17(34)23(24,25)26/h10-11,13,15-16H,9H2,1-8H3,(H,27,35)(H,28,32)(H,29,37)(H,30,36)(H,38,39)/t11-,13+,15+,16+/m0/s1

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InChIKey

InChI 1.03MANHQLHVXWYMAQ-KSZJFAHPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-acetyl-L-valyl-3,3-dimethyl-L-alpha-aspartyl-N~4~,N~4~-dimethyl-N~1~-[(2S)-4,4,4-trifluoro-3-oxobutan-2-yl]-L-aspartamide
OpenEye OEToolkits 1.7.6(3S)-3-[[(2S)-2-acetamido-3-methyl-butanoyl]amino]-4-[[(2S)-4-(dimethylamino)-1,4-bis(oxidanylidene)-1-[[(2S)-4,4,4-tris(fluoranyl)-3-oxidanylidene-butan-2-yl]amino]butan-2-yl]amino]-2,2-dimethyl-4-oxidanylidene-butanoic acid

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PDB entries

Showing all 2 items

PDB-1njt:
COMPLEX STRUCTURE OF HCMV PROTEASE AND A PEPTIDOMIMETIC INHIBITOR

PDB-1nkk:
COMPLEX STRUCTURE OF HCMV PROTEASE AND A PEPTIDOMIMETIC INHIBITOR

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