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Summary Geometry Related PDB entries

507

Summary

Name:	1-{3-[6-(tetrahydro-2H-pyran-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl}ethanone
Formula:	C19 H20 N4 O2
Formal charge:	0
Formula weight:	336.388 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-{3-[6-(tetrahydro-2H-pyran-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl}ethanone
OpenEye OEToolkits	1.7.0	1-[3-[6-(oxan-4-ylamino)imidazo[2,1-f]pyridazin-3-yl]phenyl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1cccc(c1)c2cnc3ccc(nn23)NC4CCOCC4)C
SMILES_CANONICAL	CACTVS	3.370	CC(=O)c1cccc(c1)c2cnc3ccc(NC4CCOCC4)nn23
SMILES	CACTVS	3.370	CC(=O)c1cccc(c1)c2cnc3ccc(NC4CCOCC4)nn23
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CC(=O)c1cccc(c1)c2cnc3n2nc(cc3)NC4CCOCC4
SMILES	OpenEye OEToolkits	1.7.0	CC(=O)c1cccc(c1)c2cnc3n2nc(cc3)NC4CCOCC4
InChI	InChI	1.03	InChI=1S/C19H20N4O2/c1-13(24)14-3-2-4-15(11-14)17-12-20-19-6-5-18(22-23(17)19)21-16-7-9-25-10-8-16/h2-6,11-12,16H,7-10H2,1H3,(H,21,22)
InChIKey	InChI	1.03	DTUZIVBPPQTBFT-UHFFFAOYSA-N

227561

PDB entries from 2024-11-20

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