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- ChemComp-0Z0: N-(trifluoroacetyl)-L-phenylalanyl-N-[4-(trifluoromethyl)phenyl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0Z0
NameName: N-(trifluoroacetyl)-L-phenylalanyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide
Synonyms: TFAP

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • N-(trifluoroacetyl)-L-phenylalanyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide (ChemSpider)
  • TFAP (PDB)
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: C21H19F6N3O3 / Number of atoms: 52 / Formula weight: 475.384 / Formal charge: 0
Others

1eld

TFA

PHE

ALA

ANI

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0Z0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1ELD / Model coordinates details: not provided / Subcomponent: TFA, PHE, ALA, ANI
History
Create componentJul 30, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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)Cc2ccccc2)C
CACTVS 3.341C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)C(F)(F)F)C(=O)Nc2ccc(cc2)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F)C(=O)Nc2ccc(cc2)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C21H19F6N3O3/c1-12(17(31)29-15-9-7-14(8-10-15)20(22,23)24)28-18(32)16(30-19(33)21(25,26)27)11-13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H,28,32)(H,29,31)(H,30,33)/t12-,16-/m0/s1

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InChIKey

InChI 1.03YVHDCJDFGBMJNF-LRDDRELGSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-1eld:
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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