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- ChemComp-5QI: N-[3-(difluoromethoxy)-4-(1,3-oxazol-5-yl)phenyl]-D-leucinamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 5QI
NameName: N-[3-(difluoromethoxy)-4-(1,3-oxazol-5-yl)phenyl]-D-leucinamide

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Chemical information

Composition
Formula: C16H19F2N3O3 / Number of atoms: 43 / Formula weight: 339.337 / Formal charge: 0
Others

7rj8

Type: non-polymer / PDB classification: HETAIN / Three letter code: 5QI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RJ8
History
Create componentJul 21, 2021
Initial releaseFeb 23, 2022
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 12.01CC(C)CC(N)C(=O)Nc1cc(OC(F)F)c(cc1)c1cnco1
CACTVS 3.385CC(C)C[CH](N)C(=O)Nc1ccc(c2ocnc2)c(OC(F)F)c1
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)Nc1ccc(c(c1)OC(F)F)c2cnco2)N

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@@H](N)C(=O)Nc1ccc(c2ocnc2)c(OC(F)F)c1
OpenEye OEToolkits 2.0.7CC(C)C[C@H](C(=O)Nc1ccc(c(c1)OC(F)F)c2cnco2)N

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InChI

InChI 1.03InChI=1S/C16H19F2N3O3/c1-9(2)5-12(19)15(22)21-10-3-4-11(14-7-20-8-23-14)13(6-10)24-16(17)18/h3-4,6-9,12,16H,5,19H2,1-2H3,(H,21,22)/t12-/m1/s1

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InChIKey

InChI 1.03GCTFTMWXZFLTRR-GFCCVEGCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[3-(difluoromethoxy)-4-(1,3-oxazol-5-yl)phenyl]-D-leucinamide
OpenEye OEToolkits 2.0.7(2~{R})-2-azanyl-~{N}-[3-[bis(fluoranyl)methoxy]-4-(1,3-oxazol-5-yl)phenyl]-4-methyl-pentanamide

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PDB entries

Showing all 1 items

PDB-7rj8:
CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 ISOFORM 1 COMPLEXED WITH LIGAND (2R)-2-AMINO-N-[3-(DIFLUOROM ETHOXY)-4-(1,3-OXAZOL-5-YL)PHENYL]-4-METHYLPENTANAMIDE

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