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- ChemComp-0I5: N-[(3S)-1-fluoro-2-oxo-5-phenylpentan-3-yl]-N~2~-(morpholin-4-ylc... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0I5
NameName: N-[(3S)-1-fluoro-2-oxo-5-phenylpentan-3-yl]-N~2~-(morpholin-4-ylcarbonyl)-L-leucinamide
Synonyms: Morpholino-Leu-homoPhe-FMK

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • FK040 (PubChem)
  • Mu-L-HomoPhe-FMK (PubChem)
  • Mu-Leu-Homophe-FMK (PubChem)
  • Mu-Leu-Homophe-Fluoromethylketone (PubChem)
  • N-[(2S)-1-[[(3S)-1-fluoro-2-oxo-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide (PubChem)
  • N-[1-[(1-fluoro-2-oxo-5-phenylpentan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide (PubChem)
  • N~2~-(morpholin-4-ylcarbonyl)-N-[(1S)-2-oxo-1-(2-phenylethyl)propyl]-L-leucinamide (PDB)
Annotation
  • Function: inhibitor of Cruzain, EC: 3.4.22.51EC: inhibitor of Cruzain, EC: 3.4.22.51 / Info source: DOI:10.2210/pdb1ewp/pdb
External info
Familydipeptide-fluoromethylketone

Morpholino-Leu-homoPhe-FMK

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Chemical information

Composition
Formula: C22H32FN3O4 / Number of atoms: 62 / Formula weight: 421.506 / Formal charge: 0
Others

1ewp

MOR

LEU

HPE

CF0

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0I5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1EWP / Model coordinates details: not provided / Subcomponent: MOR, LEU, HPE, CF0
History
Create componentSep 14, 2008
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEMBL / PubChem / ZINC / 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)CF)CCc1ccccc1)CC(C)C)N2CCOCC2
CACTVS 3.370CC(C)C[CH](NC(=O)N1CCOCC1)C(=O)N[CH](CCc2ccccc2)C(=O)CF
OpenEye OEToolkits 1.7.0CC(C)CC(C(=O)NC(CCc1ccccc1)C(=O)CF)NC(=O)N2CCOCC2

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SMILES CANONICAL

CACTVS 3.370CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc2ccccc2)C(=O)CF
OpenEye OEToolkits 1.7.0CC(C)C[C@@H](C(=O)N[C@@H](CCc1ccccc1)C(=O)CF)NC(=O)N2CCOCC2

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InChI

InChI 1.03InChI=1S/C22H32FN3O4/c1-16(2)14-19(25-22(29)26-10-12-30-13-11-26)21(28)24-18(20(27)15-23)9-8-17-6-4-3-5-7-17/h3-7,16,18-19H,8-15H2,1-2H3,(H,24,28)(H,25,29)/t18-,19-/m0/s1

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InChIKey

InChI 1.03DKMMRKMNRYVVBC-OALUTQOASA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(3S)-1-fluoro-2-oxo-5-phenylpentan-3-yl]-N~2~-(morpholin-4-ylcarbonyl)-L-leucinamide
OpenEye OEToolkits 1.7.0N-[(2S)-1-[[(3S)-1-fluoro-2-oxo-5-phenyl-pentan-3-yl]amino]-4-methyl-1-oxo-pentan-2-yl]morpholine-4-carboxamide

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PDB entries

Showing all 1 items

PDB-1ewp:
CRUZAIN BOUND TO MOR-LEU-HPQ

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