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- ChemComp-APF: 1,1,1-TRIFLUORO-3-ACETAMIDO-4-PHENYL BUTAN-2-ONE(N-ACETYL-L-PHENY... -

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Basic information

EntryDatabase: PDB chemical components / ID: APF
NameName: 1,1,1-trifluoro-3-acetamido-4-phenyl butan-2-one(N-acetyl-L-phenylalanyl trifluoromethyl ketone)

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Chemical information

Composition
Formula: C12H12F3NO2 / Number of atoms: 30 / Formula weight: 259.224 / Formal charge: 0
Others

1gg6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: APF / Model coordinates PDB-ID: 1GG6
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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 10.04FC(F)(F)C(=O)C(NC(=O)C)Cc1ccccc1
CACTVS 3.341CC(=O)N[CH](Cc1ccccc1)C(=O)C(F)(F)F
OpenEye OEToolkits 1.5.0CC(=O)NC(Cc1ccccc1)C(=O)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341CC(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C12H12F3NO2/c1-8(17)16-10(11(18)12(13,14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,16,17)/t10-/m0/s1

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InChIKey

InChI 1.03JTIIYPHJIDENCW-JTQLQIEISA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(1S)-1-benzyl-3,3,3-trifluoro-2-oxopropyl]acetamide
OpenEye OEToolkits 1.5.0N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenyl-butan-2-yl]ethanamide

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PDB entries

Showing all 2 items

PDB-1gg6:
CRYSTAL STRUCTURE OF GAMMA CHYMOTRYPSIN WITH N-ACETYL-PHENYLALANINE TRIFLUOROMETHYL KETONE BOUND AT THE ACTIVE SITE

PDB-6gch:
STRUCTURE OF CHYMOTRYPSIN-*TRIFLUOROMETHYL KETONE INHIBITOR COMPLEXES. COMPARISON OF SLOWLY AND RAPIDLY EQUILIBRATING INHIBITORS

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