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- ChemComp-WL4: N-(3-cyanophenyl)-2-methylpropanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: WL4
NameName: N-(3-cyanophenyl)-2-methylpropanamide

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Chemical information

Composition
Formula: C11H12N2O / Number of atoms: 26 / Formula weight: 188.226 / Formal charge: 0
Others

5rxq

Type: non-polymer / PDB classification: HETAIN / Three letter code: WL4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RXQ
History
Create componentOct 30, 2020
Initial releaseNov 11, 2020
External linksUniChem / ChemSpider / PubChem / 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 12.01c1ccc(NC(C(C)C)=O)cc1C#N
CACTVS 3.385CC(C)C(=O)Nc1cccc(c1)C#N
OpenEye OEToolkits 2.0.7CC(C)C(=O)Nc1cccc(c1)C#N

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SMILES CANONICAL

CACTVS 3.385CC(C)C(=O)Nc1cccc(c1)C#N
OpenEye OEToolkits 2.0.7CC(C)C(=O)Nc1cccc(c1)C#N

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InChI

InChI 1.03InChI=1S/C11H12N2O/c1-8(2)11(14)13-10-5-3-4-9(6-10)7-12/h3-6,8H,1-2H3,(H,13,14)

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InChIKey

InChI 1.03JWBISRKEEZGPFB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(3-cyanophenyl)-2-methylpropanamide
OpenEye OEToolkits 2.0.7~{N}-(3-cyanophenyl)-2-methyl-propanamide

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PDB entries

Showing all 1 items

PDB-5rxq:
INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z26548083

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