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- ChemComp-JU6: (8S)-5-[(3S)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: JU6
NameName: (8S)-5-[(3S)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

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Chemical information

Composition
Formula: C24H26FN7O / Number of atoms: 59 / Formula weight: 447.508 / Formal charge: 0
Others

5six

Type: non-polymer / PDB classification: HETAIN / Three letter code: JU6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SIX
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 12.01FC1CCN(C1)c1cc(NC2CCOCC2)n2nc(cc2n1)c1nc2ccccc2nc1C
CACTVS 3.385Cc1nc2ccccc2nc1c3cc4nc(cc(NC5CCOCC5)n4n3)N6CC[CH](F)C6
OpenEye OEToolkits 2.0.7Cc1c(nc2ccccc2n1)c3cc4nc(cc(n4n3)NC5CCOCC5)N6CCC(C6)F

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SMILES CANONICAL

CACTVS 3.385Cc1nc2ccccc2nc1c3cc4nc(cc(NC5CCOCC5)n4n3)N6CC[C@@H](F)C6
OpenEye OEToolkits 2.0.7Cc1c(nc2ccccc2n1)c3cc4nc(cc(n4n3)NC5CCOCC5)N6CC[C@H](C6)F

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InChI

InChI 1.03InChI=1S/C24H26FN7O/c1-15-24(28-19-5-3-2-4-18(19)26-15)20-12-22-29-21(31-9-6-16(25)14-31)13-23(32(22)30-20)27-17-7-10-33-11-8-17/h2-5,12-13,16-17,27H,6-11,14H2,1H3

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InChIKey

InChI 1.03WJHNQPZRFNFKBI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(8S)-5-[(3S)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
OpenEye OEToolkits 2.0.75-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)-~{N}-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

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PDB entries

Showing all 1 items

PDB-5six:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(cc(nc2cc(nn12)c3c(nc4c(n3)cccc4)C)N5CC[C@H](C5)F)NC6CCOCC6, micromolar IC50=0.007291

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