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- ChemComp-IYN: 2-methyl-3-{2-[(3S)-1-(pyridin-2-yl)pyrrolidin-3-yl]ethyl}quinoxaline -

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Basic information

EntryDatabase: PDB chemical components / ID: IYN
NameName: 2-methyl-3-{2-[(3S)-1-(pyridin-2-yl)pyrrolidin-3-yl]ethyl}quinoxaline

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Chemical information

Composition
Formula: C20H22N4 / Number of atoms: 46 / Formula weight: 318.415 / Formal charge: 0
Others

5sgs

Type: non-polymer / PDB classification: HETAIN / Three letter code: IYN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SGS
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 12.01Cc1nc2ccccc2nc1CCC1CCN(C1)c1ncccc1
CACTVS 3.385Cc1nc2ccccc2nc1CC[CH]3CCN(C3)c4ccccn4
OpenEye OEToolkits 2.0.7Cc1c(nc2ccccc2n1)CCC3CCN(C3)c4ccccn4

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SMILES CANONICAL

CACTVS 3.385Cc1nc2ccccc2nc1CC[C@H]3CCN(C3)c4ccccn4
OpenEye OEToolkits 2.0.7Cc1c(nc2ccccc2n1)CC[C@H]3CCN(C3)c4ccccn4

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InChI

InChI 1.03InChI=1S/C20H22N4/c1-15-17(23-19-7-3-2-6-18(19)22-15)10-9-16-11-13-24(14-16)20-8-4-5-12-21-20/h2-8,12,16H,9-11,13-14H2,1H3

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InChIKey

InChI 1.03KEKGJMMCJBCGDQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-methyl-3-{2-[(3S)-1-(pyridin-2-yl)pyrrolidin-3-yl]ethyl}quinoxaline
OpenEye OEToolkits 2.0.72-methyl-3-[2-[(3~{S})-1-pyridin-2-ylpyrrolidin-3-yl]ethyl]quinoxaline

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PDB entries

Showing all 1 items

PDB-5sgs:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1nc(ccc1)N4C[C@@H](CCc3nc2ccccc2nc3C)CC4, micromolar IC50=0.102832

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