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Summary Geometry Related PDB entries

UAU

Summary

Name:	(4S)-N-{4-[(2S)-2-methylmorpholin-4-yl]pyridin-3-yl}-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide
Formula:	C23 H22 N6 O2
Formal charge:	0
Formula weight:	414.46 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1cnccc1N1CC(C)OCC1)c1ccnn2cc(nc21)c1ccccc1
InChI	InChI	1.06	InChI=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
InChIKey	InChI	1.06	MENVSADYTLLXLP-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1CN(CCO1)c2ccncc2NC(=O)c3ccnn4cc(nc34)c5ccccc5
SMILES	CACTVS	3.385	C[CH]1CN(CCO1)c2ccncc2NC(=O)c3ccnn4cc(nc34)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1CN(CCO1)c2ccncc2NC(=O)c3ccnn4c3nc(c4)c5ccccc5
SMILES	OpenEye OEToolkits	2.0.7	CC1CN(CCO1)c2ccncc2NC(=O)c3ccnn4c3nc(c4)c5ccccc5

221716

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