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- ChemComp-8U4: N-[(3-chlorophenyl)methyl]acetamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 8U4
NameName: N-[(3-chlorophenyl)methyl]acetamide

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Chemical information

Composition
Formula: C9H10ClNO / Number of atoms: 22 / Formula weight: 183.635 / Formal charge: 0
Others

5pot

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8U4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5POT
History
Create componentMar 3, 2017
Initial releaseMar 15, 2017
External linksUniChem / ChemSpider / Nikkaji / 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 12.01N(C(C)=O)Cc1cccc(c1)Cl
CACTVS 3.385CC(=O)NCc1cccc(Cl)c1
OpenEye OEToolkits 2.0.6CC(=O)NCc1cccc(c1)Cl

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SMILES CANONICAL

CACTVS 3.385CC(=O)NCc1cccc(Cl)c1
OpenEye OEToolkits 2.0.6CC(=O)NCc1cccc(c1)Cl

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InChI

InChI 1.03InChI=1S/C9H10ClNO/c1-7(12)11-6-8-3-2-4-9(10)5-8/h2-5H,6H2,1H3,(H,11,12)

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InChIKey

InChI 1.03LYHALKPDXBYGLK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(3-chlorophenyl)methyl]acetamide
OpenEye OEToolkits 2.0.6~{N}-[(3-chlorophenyl)methyl]ethanamide

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PDB entries

Showing all 1 items

PDB-5pot:
PanDDA analysis group deposition -- Crystal Structure of BRD1 in complex with N10931a

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