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- ChemComp-U6S: (4S)-3-[(cyclopropylmethyl)amino]-N-(4-phenylpyridin-3-yl)imidazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: U6S
NameName: (4S)-3-[(cyclopropylmethyl)amino]-N-(4-phenylpyridin-3-yl)imidazo[1,2-b]pyridazine-8-carboxamide

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Chemical information

Composition
Formula: C22H20N6O / Number of atoms: 49 / Formula weight: 384.434 / Formal charge: 0
Others

8dje

Type: non-polymer / PDB classification: HETAIN / Three letter code: U6S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8DJE
History
Create componentAug 8, 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(Nc1cnccc1c1ccccc1)c1ccnn2c(cnc12)NCC1CC1
CACTVS 3.385O=C(Nc1cnccc1c2ccccc2)c3ccnn4c(NCC5CC5)cnc34
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccncc2NC(=O)c3ccnn4c3ncc4NCC5CC5

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SMILES CANONICAL

CACTVS 3.385O=C(Nc1cnccc1c2ccccc2)c3ccnn4c(NCC5CC5)cnc34
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccncc2NC(=O)c3ccnn4c3ncc4NCC5CC5

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InChI

InChI 1.06InChI=1S/C22H20N6O/c29-22(27-19-13-23-10-8-17(19)16-4-2-1-3-5-16)18-9-11-26-28-20(14-25-21(18)28)24-12-15-6-7-15/h1-5,8-11,13-15,24H,6-7,12H2,(H,27,29)

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InChIKey

InChI 1.06UXFHOMCAQUWAHI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S)-3-[(cyclopropylmethyl)amino]-N-(4-phenylpyridin-3-yl)imidazo[1,2-b]pyridazine-8-carboxamide
OpenEye OEToolkits 2.0.73-(cyclopropylmethylamino)-~{N}-(4-phenylpyridin-3-yl)imidazo[1,2-b]pyridazine-8-carboxamide

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PDB entries

Showing all 1 items

PDB-8dje:
CRYSTAL STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH 3-[(CYCLOPROPYLMETHYL)AMINO] -N-(4-PHENYLPYRIDIN-3-YL)IMIDAZO[1,2-B]PYRIDAZINE-8-CARBOX AMIDE

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