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- ChemComp-2Z5: 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(trifluoromethyl)p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2Z5
NameName: 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Annotation
  • Function: Inhibitor of ELASTASE, EC: 3.4.21.36EC: Inhibitor of ELASTASE, EC: 3.4.21.36 / Info source: PubMed: 6926029
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: C18H23F6N4O3 / Number of atoms: 54 / Formula weight: 457.391 / Formal charge: 1
Others

2est

TFA

LYS

ALA

ANI

Type: peptide-like / PDB classification: HETAIN / Three letter code: 2Z5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2EST / Model coordinates details: not provided / Subcomponent: TFA, LYS, ALA, ANI
History
Create componentJan 12, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04O=C(Nc1ccc(cc1)C(F)(F)F)C(NC(=O)C(NC(=O)C(F)(F)F)CCCC[NH3+])C
CACTVS 3.352C[CH](NC(=O)[CH](CCCC[NH3+])NC(=O)C(F)(F)F)C(=O)Nc1ccc(cc1)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.352C[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F)C(=O)Nc1ccc(cc1)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C18H22F6N4O3/c1-10(14(29)27-12-7-5-11(6-8-12)17(19,20)21)26-15(30)13(4-2-3-9-25)28-16(31)18(22,23)24/h5-8,10,13H,2-4,9,25H2,1H3,(H,26,30)(H,27,29)(H,28,31)/p+1/t10-,13-/m0/s1

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InChIKey

InChI 1.03HGUBHDYUXLPGND-GWCFXTLKSA-O

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SYSTEMATIC NAME

ACDLabs 10.046-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide
OpenEye OEToolkits 1.6.1[(5S)-6-oxo-6-[[(2S)-1-oxo-1-[[4-(trifluoromethyl)phenyl]amino]propan-2-yl]amino]-5-(2,2,2-trifluoroethanoylamino)hexyl]azanium

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PDB entries

Showing all 1 items

PDB-2est:
Crystallographic study of the binding of a trifluoroacetyl dipeptide anilide inhibitor with elastase

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