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- ChemComp-UAU: (4S)-N-{4-[(2S)-2-methylmorpholin-4-yl]pyridin-3-yl}-2-phenylimid... -

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Basic information

EntryDatabase: PDB chemical components / ID: UAU
NameName: (4S)-N-{4-[(2S)-2-methylmorpholin-4-yl]pyridin-3-yl}-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide

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Chemical information

Composition
Formula: C23H22N6O2 / Number of atoms: 53 / Formula weight: 414.46 / Formal charge: 0
Others

8djc

Type: non-polymer / PDB classification: HETAIN / Three letter code: UAU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8DJC
History
Create componentAug 15, 2022
Initial releaseMar 22, 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

ACDLabs 12.01O=C(Nc1cnccc1N1CC(C)OCC1)c1ccnn2cc(nc21)c1ccccc1
CACTVS 3.385C[CH]1CN(CCO1)c2ccncc2NC(=O)c3ccnn4cc(nc34)c5ccccc5
OpenEye OEToolkits 2.0.7CC1CN(CCO1)c2ccncc2NC(=O)c3ccnn4c3nc(c4)c5ccccc5

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CN(CCO1)c2ccncc2NC(=O)c3ccnn4cc(nc34)c5ccccc5
OpenEye OEToolkits 2.0.7CC1CN(CCO1)c2ccncc2NC(=O)c3ccnn4c3nc(c4)c5ccccc5

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InChI

InChI 1.06InChI=1S/C23H22N6O2/c1-16-14-28(11-12-31-16)21-8-9-24-13-19(21)27-23(30)18-7-10-25-29-15-20(26-22(18)29)17-5-3-2-4-6-17/h2-10,13,15-16H,11-12,14H2,1H3,(H,27,30)/t16-/m0/s1

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InChIKey

InChI 1.06MENVSADYTLLXLP-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S)-N-{4-[(2S)-2-methylmorpholin-4-yl]pyridin-3-yl}-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide
OpenEye OEToolkits 2.0.7~{N}-[4-(2-methylmorpholin-4-yl)pyridin-3-yl]-2-phenyl-imidazo[1,2-b]pyridazine-8-carboxamide

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PDB entries

Showing all 1 items

PDB-8djc:
CRYSTAL STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH (4S)-N-{4-[(2S)-2-methylmorpholin-4-yl] pyridin-3-yl}-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide

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