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- ChemComp-0Z4: 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methylethyl)phe... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0Z4
NameName: 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methylethyl)phenyl]-L-leucinamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • (2S)-6-amino-N-[(2S)-4-methyl-1-oxo-1-(4-propan-2-ylanilino)pentan-2-yl]-2-[(2,2,2-trifluoroacetyl)amino]hexanamide (PubChem)
  • 6-Ammonio-N-(Trifluoroacetyl)-L-Norleucyl-N-[4-(1-Methylethyl)phenyl]-L-Leucinamide (PubChem)
Annotation
  • Function: Inhibitor of ELASTASE, EC: 3.4.21.36EC: Inhibitor of ELASTASE, EC: 3.4.21.36 / Info source: PubMed: 7656008
External info
Familytrifluoroacetyl-Lys containing dipeptide-anilide inhibitors

TRIFLUOROACETYL-L-LYSYL-L-PROLYL-P-ISOPROPYLANILIDE / TRIFLUOROACETYL-L-PHENYLALANYL-P-ISOPROPYLANILID / TRIFLUOROACETYL-L-LYSYL-L-LEUCYL-P-ISOPROPYLANILIDE

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Chemical information

Composition
Formula: C23H36F3N4O3 / Number of atoms: 69 / Formula weight: 473.552 / Formal charge: 1
Others

1elb

TFA

LYS

LEU

ISO

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0Z4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1ELB / Model coordinates details: not provided / Subcomponent: TFA, LYS, LEU, ISO
History
Create componentJul 30, 2008
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(C)C)C(NC(=O)C(NC(=O)C(F)(F)F)CCCC[NH3+])CC(C)C
CACTVS 3.341CC(C)C[CH](NC(=O)[CH](CCCC[NH3+])NC(=O)C(F)(F)F)C(=O)Nc1ccc(cc1)C(C)C
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)Nc1ccc(cc1)C(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341CC(C)C[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F)C(=O)Nc1ccc(cc1)C(C)C
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)Nc1ccc(cc1)C(C)C)NC(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C23H35F3N4O3/c1-14(2)13-19(21(32)28-17-10-8-16(9-11-17)15(3)4)29-20(31)18(7-5-6-12-27)30-22(33)23(24,25)26/h8-11,14-15,18-19H,5-7,12-13,27H2,1-4H3,(H,28,32)(H,29,31)(H,30,33)/p+1/t18-,19-/m0/s1

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InChIKey

InChI 1.03OSCPPTDAQZTYFO-OALUTQOASA-O

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SYSTEMATIC NAME

ACDLabs 10.046-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methylethyl)phenyl]-L-leucinamide
OpenEye OEToolkits 1.5.0[(5S)-6-[[(2S)-4-methyl-1-oxo-1-[(4-propan-2-ylphenyl)amino]pentan-2-yl]amino]-6-oxo-5-(2,2,2-trifluoroethanoylamino)hexyl]azanium

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PDB entries

Showing all 1 items

PDB-1elb:
Analogous inhibitors of elastase do not always bind analogously

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