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- ChemComp-WNY: 1-[4-(4-chlorophenyl)piperazin-1-yl]ethan-1-one -

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Basic information

EntryDatabase: PDB chemical components / ID: WNY
NameName: 1-[4-(4-chlorophenyl)piperazin-1-yl]ethan-1-one

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Chemical information

Composition
Formula: C12H15ClN2O / Number of atoms: 31 / Formula weight: 238.713 / Formal charge: 0
Others

5ry0

Type: non-polymer / PDB classification: HETAIN / Three letter code: WNY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RY0
History
Create componentOct 30, 2020
Initial releaseNov 11, 2020
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 12.01c2(N1CCN(C(C)=O)CC1)ccc(cc2)Cl
CACTVS 3.385CC(=O)N1CCN(CC1)c2ccc(Cl)cc2
OpenEye OEToolkits 2.0.7CC(=O)N1CCN(CC1)c2ccc(cc2)Cl

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SMILES CANONICAL

CACTVS 3.385CC(=O)N1CCN(CC1)c2ccc(Cl)cc2
OpenEye OEToolkits 2.0.7CC(=O)N1CCN(CC1)c2ccc(cc2)Cl

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InChI

InChI 1.03InChI=1S/C12H15ClN2O/c1-10(16)14-6-8-15(9-7-14)12-4-2-11(13)3-5-12/h2-5H,6-9H2,1H3

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InChIKey

InChI 1.03UVYFWYMZWQBGAQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[4-(4-chlorophenyl)piperazin-1-yl]ethan-1-one
OpenEye OEToolkits 2.0.71-[4-(4-chlorophenyl)piperazin-1-yl]ethanone

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PDB entries

Showing all 4 items

PDB-5ry0:
INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z275165822

PDB-5s4p:
Tubulin-Z275165822-complex

PDB-7hoa:
PanDDA analysis group deposition -- Crystal Structure of TRIM21 in complex with Z275165822

PDB-7hsy:
PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z275165822

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