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Summary Geometry Related PDB entries

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Summary

Name:	(2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol
Formula:	C17 H21 N5 O
Formal charge:	0
Formula weight:	311.382 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol
OpenEye OEToolkits	1.5.0	(2S)-2-[[3-(3-aminophenyl)imidazo[2,1-f]pyridazin-6-yl]amino]-3-methyl-butan-1-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1cc(n2nc(ccc12)NC(C(C)C)CO)c3cccc(N)c3
SMILES_CANONICAL	CACTVS	3.341	CC(C)[C@@H](CO)Nc1ccc2ncc(n2n1)c3cccc(N)c3
SMILES	CACTVS	3.341	CC(C)[CH](CO)Nc1ccc2ncc(n2n1)c3cccc(N)c3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)[C@@H](CO)Nc1ccc2ncc(n2n1)c3cccc(c3)N
SMILES	OpenEye OEToolkits	1.5.0	CC(C)C(CO)Nc1ccc2ncc(n2n1)c3cccc(c3)N
InChI	InChI	1.03	InChI=1S/C17H21N5O/c1-11(2)14(10-23)20-16-6-7-17-19-9-15(22(17)21-16)12-4-3-5-13(18)8-12/h3-9,11,14,23H,10,18H2,1-2H3,(H,20,21)/t14-/m1/s1
InChIKey	InChI	1.03	PUMVONFFLKPPIM-CQSZACIVSA-N

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