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- ChemComp-IWC: 2-{(E)-2-[4-methyl-6-(pyrrolidin-1-yl)pyrimidin-2-yl]ethenyl}quinoline -

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Basic information

EntryDatabase: PDB chemical components / ID: IWC
NameName: 2-{(E)-2-[4-methyl-6-(pyrrolidin-1-yl)pyrimidin-2-yl]ethenyl}quinoline

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Chemical information

Composition
Formula: C20H20N4 / Number of atoms: 44 / Formula weight: 316.4 / Formal charge: 0
Others

5sg9

Type: non-polymer / PDB classification: HETAIN / Three letter code: IWC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SG9
History
Create componentFeb 1, 2022
Initial releaseOct 12, 2022
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 12.01Cc1nc(nc(c1)N1CCCC1)/C=C/c1ccc2ccccc2n1
CACTVS 3.385Cc1cc(nc(C=Cc2ccc3ccccc3n2)n1)N4CCCC4
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)C=Cc2ccc3ccccc3n2)N4CCCC4

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SMILES CANONICAL

CACTVS 3.385Cc1cc(nc(\C=C\c2ccc3ccccc3n2)n1)N4CCCC4
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)/C=C/c2ccc3ccccc3n2)N4CCCC4

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InChI

InChI 1.03InChI=1S/C20H20N4/c1-15-14-20(24-12-4-5-13-24)23-19(21-15)11-10-17-9-8-16-6-2-3-7-18(16)22-17/h2-3,6-11,14H,4-5,12-13H2,1H3/b11-10+

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InChIKey

InChI 1.03WQNHXIPMGCIKNP-ZHACJKMWSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{(E)-2-[4-methyl-6-(pyrrolidin-1-yl)pyrimidin-2-yl]ethenyl}quinoline
OpenEye OEToolkits 2.0.72-[(~{E})-2-(4-methyl-6-pyrrolidin-1-yl-pyrimidin-2-yl)ethenyl]quinoline

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PDB entries

Showing all 1 items

PDB-5sg9:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(cc(nc(n1)\\C=C\\c3nc2ccccc2cc3)C)N4CCCC4, micromolar IC50=0.536555

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