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- ChemComp-54W: N-(2-phenylethyl)acetamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 54W
NameName: N-(2-phenylethyl)acetamide

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Chemical information

Composition
Formula: C10H13NO / Number of atoms: 25 / Formula weight: 163.216 / Formal charge: 0
Others

5cuc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 54W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5CUC
History
Create componentJul 24, 2015
Initial releaseSep 9, 2015
External linksUniChem / ChemSpider / Brenda / ChEBI / ChemicalBook / CompTox / HMDB / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / Rhea / 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 12.01c1(ccccc1)CCNC(=O)C
CACTVS 3.385CC(=O)NCCc1ccccc1
OpenEye OEToolkits 1.9.2CC(=O)NCCc1ccccc1

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SMILES CANONICAL

CACTVS 3.385CC(=O)NCCc1ccccc1
OpenEye OEToolkits 1.9.2CC(=O)NCCc1ccccc1

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InChI

InChI 1.03InChI=1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12)

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InChIKey

InChI 1.03MODKMHXGCGKTLE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(2-phenylethyl)acetamide
OpenEye OEToolkits 1.9.2N-(2-phenylethyl)ethanamide

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PDB entries

Showing all 4 items

PDB-5cuc:
Crystal structure of the bromodomain of bromodomain adjacent to zinc finger domain protein 2B (BAZ2B) in complex with N-Acetyl-2-phenylethylamine (SGC - Diamond I04-1 fragment screening)

PDB-5gi7:
Crystal Structure of Drosophila melanogaster Dopamine N-Acetyltransferase in Ternary Complex with CoA and Acetyl-phenylethylamine

PDB-5gih:
Crystal Structure of Drosophila melanogaster E47D Dopamine N-Acetyltransferase in Ternary Complex with CoA and Acetyl-phenylethylamine

PDB-5gii:
Crystal Structure of Drosophila melanogaster E47N Dopamine N-Acetyltransferase in Ternary Complex with CoA and Acetyl-phenylethylamine

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