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- ChemComp-0FG: D-leucyl-N-(4-fluorobenzyl)-L-phenylalaninamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 0FG
NameName: D-leucyl-N-(4-fluorobenzyl)-L-phenylalaninamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C22H28FN3O2 / Number of atoms: 56 / Formula weight: 385.475 / Formal charge: 0
Others

1afq

DLE

PHE

FBA

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0FG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1AFQ / Model coordinates details: not provided / Subcomponent: DLE, PHE, FBA
History
Create componentSep 14, 2008
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 12.01Fc1ccc(cc1)CNC(=O)C(NC(=O)C(N)CC(C)C)Cc2ccccc2
CACTVS 3.370CC(C)C[CH](N)C(=O)N[CH](Cc1ccccc1)C(=O)NCc2ccc(F)cc2
OpenEye OEToolkits 1.7.0CC(C)CC(C(=O)NC(Cc1ccccc1)C(=O)NCc2ccc(cc2)F)N

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SMILES CANONICAL

CACTVS 3.370CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc2ccc(F)cc2
OpenEye OEToolkits 1.7.0CC(C)C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc2ccc(cc2)F)N

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InChI

InChI 1.03InChI=1S/C22H28FN3O2/c1-15(2)12-19(24)21(27)26-20(13-16-6-4-3-5-7-16)22(28)25-14-17-8-10-18(23)11-9-17/h3-11,15,19-20H,12-14,24H2,1-2H3,(H,25,28)(H,26,27)/t19-,20+/m1/s1

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InChIKey

InChI 1.03BCQKEAUFNXECKN-UXHICEINSA-N

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SYSTEMATIC NAME

ACDLabs 12.01D-leucyl-N-(4-fluorobenzyl)-L-phenylalaninamide
OpenEye OEToolkits 1.7.0(2R)-2-azanyl-N-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxo-3-phenyl-propan-2-yl]-4-methyl-pentanamide

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PDB entries

Showing all 1 items

PDB-1afq:
CRYSTAL STRUCTURE OF BOVINE GAMMA-CHYMOTRYPSIN COMPLEXED WITH A SYNTHETIC INHIBITOR

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