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- ChemComp-O3J: 1-[4-(3-phenylpropyl)piperazin-1-yl]ethan-1-one -

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Basic information

EntryDatabase: PDB chemical components / ID: O3J
NameName: 1-[4-(3-phenylpropyl)piperazin-1-yl]ethan-1-one

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Chemical information

Composition
Formula: C15H22N2O / Number of atoms: 40 / Formula weight: 246.348 / Formal charge: 0
Others

5qsw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: O3J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QSW
History
Create componentJun 6, 2019
Initial releaseAug 21, 2019
External linksUniChem / ChemSpider / Nikkaji / PubChem / 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 12.01N2(CCCc1ccccc1)CCN(C(C)=O)CC2
CACTVS 3.385CC(=O)N1CCN(CCCc2ccccc2)CC1
OpenEye OEToolkits 2.0.6CC(=O)N1CCN(CC1)CCCc2ccccc2

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SMILES CANONICAL

CACTVS 3.385CC(=O)N1CCN(CCCc2ccccc2)CC1
OpenEye OEToolkits 2.0.6CC(=O)N1CCN(CC1)CCCc2ccccc2

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InChI

InChI 1.03InChI=1S/C15H22N2O/c1-14(18)17-12-10-16(11-13-17)9-5-8-15-6-3-2-4-7-15/h2-4,6-7H,5,8-13H2,1H3

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InChIKey

InChI 1.03XQYKCRQRBYLELO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[4-(3-phenylpropyl)piperazin-1-yl]ethan-1-one
OpenEye OEToolkits 2.0.61-[4-(3-phenylpropyl)piperazin-1-yl]ethanone

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PDB entries

Showing all 4 items

PDB-5qsw:
PanDDA analysis group deposition -- Crystal Structure of human STAG1 in complex with Z2856434884

PDB-5rx8:
INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z2856434884

PDB-5s9z:
PanDDA analysis group deposition -- Crystal Structure of Trypanosoma brucei Trypanothione reductase in complex with Z2856434884

PDB-9f4n:
UP1 in complex with Z137811222

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