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- ChemComp-IYZ: 1-(3-{6-[(CYCLOPROPYLMETHYL)AMINO]IMIDAZO[1,2-B]PYRIDAZIN-3-YL}PH... -

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Basic information

EntryDatabase: PDB chemical components / ID: IYZ
NameName: 1-(3-{6-[(cyclopropylmethyl)amino]imidazo[1,2-B]pyridazin-3-yl}phenyl)ethanone
Synonyms: IMIDAZOPYRIDAZIN 1

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Chemical information

Composition
Formula: C18H18N4O / Number of atoms: 41 / Formula weight: 306.362 / Formal charge: 0
Others

2c3i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IYZ / Model coordinates PDB-ID: 2C3I
History
Create componentOct 7, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04O=C(c4cccc(c1cnc2ccc(nn12)NCC3CC3)c4)C
CACTVS 3.341CC(=O)c1cccc(c1)c2cnc3ccc(NCC4CC4)nn23
OpenEye OEToolkits 1.5.0CC(=O)c1cccc(c1)c2cnc3n2nc(cc3)NCC4CC4

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SMILES CANONICAL

CACTVS 3.341CC(=O)c1cccc(c1)c2cnc3ccc(NCC4CC4)nn23
OpenEye OEToolkits 1.5.0CC(=O)c1cccc(c1)c2cnc3n2nc(cc3)NCC4CC4

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InChI

InChI 1.03InChI=1S/C18H18N4O/c1-12(23)14-3-2-4-15(9-14)16-11-20-18-8-7-17(21-22(16)18)19-10-13-5-6-13/h2-4,7-9,11,13H,5-6,10H2,1H3,(H,19,21)

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InChIKey

InChI 1.03IVUBNTNWKIPCPS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-(3-{6-[(cyclopropylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl}phenyl)ethanone
OpenEye OEToolkits 1.5.01-[3-[6-(cyclopropylmethylamino)imidazo[2,3-f]pyridazin-3-yl]phenyl]ethanone

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PDB entries

Showing all 3 items

PDB-2c3i:
CRYSTAL STRUCTURE OF HUMAN PIM1 IN COMPLEX WITH IMIDAZOPYRIDAZIN I

PDB-4dym:
Crystal structure of the ACVR1 kinase domain in complex with the imidazo[1,2-b]pyridazine inhibitor K00135

PDB-6yta:
CLK1 bound with imidazopyridazine (Cpd 1)

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