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- ChemComp-JS0: [8-[3-(4-prop-2-ynylpiperazin-1-yl)propoxy]quinolin-2-yl]methanol -

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Basic information

EntryDatabase: PDB chemical components / ID: JS0
NameName: [8-[3-(4-prop-2-ynylpiperazin-1-yl)propoxy]quinolin-2-yl]methanol
Synonyms: 8-(3-(4-(prop-2-yn-1-yl)piperazin-1-yl)propoxy)quinoline-2-carbaldehyde

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Chemical information

Composition
Formula: C20H25N3O2 / Number of atoms: 50 / Formula weight: 339.431 / Formal charge: 0
Others

7zpb

Type: non-polymer / PDB classification: HETAIN / Three letter code: JS0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZPB
History
Create componentMay 9, 2022
Modify descriptorAug 22, 2022
Initial releaseFeb 1, 2023
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

CACTVS 3.385OCc1ccc2cccc(OCCCN3CCN(CC3)CC#C)c2n1
OpenEye OEToolkits 2.0.7C#CCN1CCN(CC1)CCCOc2cccc3c2nc(cc3)CO

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SMILES CANONICAL

CACTVS 3.385OCc1ccc2cccc(OCCCN3CCN(CC3)CC#C)c2n1
OpenEye OEToolkits 2.0.7C#CCN1CCN(CC1)CCCOc2cccc3c2nc(cc3)CO

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InChI

InChI 1.06InChI=1S/C20H25N3O2/c1-2-9-22-11-13-23(14-12-22)10-4-15-25-19-6-3-5-17-7-8-18(16-24)21-20(17)19/h1,3,5-8,24H,4,9-16H2

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InChIKey

InChI 1.06CFRADSLCUQTFCF-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7zpb:
Structure of hemiacetylated human butyrylcholinesterase upon reaction with 8-(3-(4-(prop-2-yn-1-yl)piperazin-1-yl)propoxy)quinoline-2-carbaldehyde

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