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- ChemComp-0QN: N-(trifluoroacetyl)-L-valyl-N-[4-(trifluoromethyl)phenyl]-L-alani... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0QN
NameName: N-(trifluoroacetyl)-L-valyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • L-Alaninamide, N-(trifluoroacetyl)-L-valyl-N-[4-(trifluoromethyl)phenyl]-(9CI) (Scifinder)
  • N-(trifluoroacetyl)-L-valyl-N-[4-(trifluoromethyl)phenyl]-Lalaninamide (ChemSpider)
Annotation
  • Function: inhibitor of ELASTASE, EC: 3.4.21.36EC: inhibitor of ELASTASE, EC: 3.4.21.36 / Info source: PubMed: 7880814
External info
Family(trifluoroacetyl)dipeptide p-(trifluoromethyl)anilide inhibitors

TRIFLUOROACETYL-L-VALYL-L-ALANYL-P-TRIFLUOROMETHYLANINIDE / TRIFLUOROACETYL-L-LEUCYL-L-ALANYL-P-TRIFLUOROMETHYLPHENYLANILIDE / N-(trifluoroacetyl)-L-phenylalanyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide / Trifluoroacetyl dipeptide anilide inhibitor, TFA LYS ALA ANI

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Chemical information

Composition
Formula: C17H19F6N3O3 / Number of atoms: 48 / Formula weight: 427.341 / Formal charge: 0
Others

1ele

TFA

VAL

ALA

ANI

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0QN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1ELE / Model coordinates details: not provided / Subcomponent: TFA, VAL, ALA, ANI
History
Create componentSep 14, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / Nikkaji / PubChem / 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 10.04O=C(Nc1ccc(cc1)C(F)(F)F)C(NC(=O)C(NC(=O)C(F)(F)F)C(C)C)C
CACTVS 3.341CC(C)[CH](NC(=O)C(F)(F)F)C(=O)N[CH](C)C(=O)Nc1ccc(cc1)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H](C)C(=O)Nc1ccc(cc1)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C17H19F6N3O3/c1-8(2)12(26-15(29)17(21,22)23)14(28)24-9(3)13(27)25-11-6-4-10(5-7-11)16(18,19)20/h4-9,12H,1-3H3,(H,24,28)(H,25,27)(H,26,29)/t9-,12-/m0/s1

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InChIKey

InChI 1.03XAJBYSREBDCYAJ-CABZTGNLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(trifluoroacetyl)-L-valyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide
OpenEye OEToolkits 1.5.0(2S)-3-methyl-N-[(2S)-1-oxo-1-[[4-(trifluoromethyl)phenyl]amino]propan-2-yl]-2-(2,2,2-trifluoroethanoylamino)butanamide

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PDB entries

Showing all 1 items

PDB-1ele:
STRUCTURAL ANALYSIS OF THE ACTIVE SITE OF PORCINE PANCREATIC ELASTASE BASED ON THE X-RAY CRYSTAL STRUCTURES OF COMPLEXES WITH TRIFLUOROACETYL-DIPEPTIDE-ANILIDE INHIBITORS

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