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- ChemComp-4L9: N~2~-[(3,5-difluorophenyl)acetyl]-N-[(3S,7R)-1-methyl-2-oxo-7-phe... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4L9
NameName: N~2~-[(3,5-difluorophenyl)acetyl]-N-[(3S,7R)-1-methyl-2-oxo-7-phenyl-2,3,4,7-tetrahydro-1H-azepin-3-yl]-L-alaninamide

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Chemical information

Composition
Formula: C24H25F2N3O3 / Number of atoms: 57 / Formula weight: 441.47 / Formal charge: 0
Others

4z7m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4L9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Z7M
History
Create componentApr 8, 2015
Initial releaseApr 13, 2016
External linksUniChem / ChemSpider / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01CC(C(=O)NC1CC=CC(N(C1=O)C)c2ccccc2)NC(Cc3cc(cc(F)c3)F)=O
CACTVS 3.385C[CH](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[CH]2CC=C[CH](N(C)C2=O)c3ccccc3
OpenEye OEToolkits 1.9.2CC(C(=O)NC1CC=CC(N(C1=O)C)c2ccccc2)NC(=O)Cc3cc(cc(c3)F)F

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SMILES CANONICAL

CACTVS 3.385C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H]2CC=C[C@@H](N(C)C2=O)c3ccccc3
OpenEye OEToolkits 1.9.2C[C@@H](C(=O)N[C@H]1CC=C[C@@H](N(C1=O)C)c2ccccc2)NC(=O)Cc3cc(cc(c3)F)F

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InChI

InChI 1.03InChI=1S/C24H25F2N3O3/c1-15(27-22(30)13-16-11-18(25)14-19(26)12-16)23(31)28-20-9-6-10-21(29(2)24(20)32)17-7-4-3-5-8-17/h3-8,10-12,14-15,20-21H,9,13H2,1-2H3,(H,27,30)(H,28,31)/t15-,20-,21+/m0/s1

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InChIKey

InChI 1.03XGCLGFYBNGRVHO-ONGXBYRLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-[(3,5-difluorophenyl)acetyl]-N-[(3S,7R)-1-methyl-2-oxo-7-phenyl-2,3,4,7-tetrahydro-1H-azepin-3-yl]-L-alaninamide
OpenEye OEToolkits 1.9.2(2S)-2-[2-[3,5-bis(fluoranyl)phenyl]ethanoylamino]-N-[(2R,6S)-1-methyl-7-oxidanylidene-2-phenyl-5,6-dihydro-2H-azepin-6-yl]propanamide

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PDB entries

Showing all 1 items

PDB-4z7m:
Novel Inhibitors of Bacterial Methionine Aminopeptidase with Broad-Spectrum Biochemical Activity

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