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

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Basic information

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

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Chemical information

Composition
Formula: C16H21N3O3 / Number of atoms: 43 / Formula weight: 303.356 / Formal charge: 0
Others

7lvh

Type: non-polymer / PDB classification: HETAIN / Three letter code: YFS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LVH
History
Create componentFeb 26, 2021
Initial releaseJul 28, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 12.01c1(ccc(cc1OC)NC(C(N)CC(C)C)=O)c2ocnc2
CACTVS 3.385COc1cc(NC(=O)[CH](N)CC(C)C)ccc1c2ocnc2
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)Nc1ccc(c(c1)OC)c2cnco2)N

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SMILES CANONICAL

CACTVS 3.385COc1cc(NC(=O)[C@H](N)CC(C)C)ccc1c2ocnc2
OpenEye OEToolkits 2.0.7CC(C)C[C@H](C(=O)Nc1ccc(c(c1)OC)c2cnco2)N

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InChI

InChI 1.03InChI=1S/C16H21N3O3/c1-10(2)6-13(17)16(20)19-11-4-5-12(14(7-11)21-3)15-8-18-9-22-15/h4-5,7-10,13H,6,17H2,1-3H3,(H,19,20)/t13-/m1/s1

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InChIKey

InChI 1.03SJVFDHNKYMMITG-CYBMUJFWSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-7lvh:
CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 ISOFORM 1 COMPLEXED WITH LIGAND N-[3-METHOXY-4-(1,3-OXAZOL-5-YL)PHENYL]-3-(PROPAN-2-YL)PIPERIDINE-2-CARBOXAMIDE

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