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Summary Geometry Related PDB entries

PO5

Summary

Name:	(2S)-1-(dimethylamino)-3-(4-{[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino}phenoxy)propan-2-ol
Formula:	C25 H30 N8 O3
Formal charge:	0
Formula weight:	490.558 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2S)-1-(dimethylamino)-3-(4-{[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino}phenoxy)propan-2-ol
OpenEye OEToolkits	1.5.0	(2S)-1-dimethylamino-3-[4-[[4-(6-morpholin-4-ylpyrazolo[5,1-f]pyridazin-3-yl)pyrimidin-2-yl]amino]phenoxy]propan-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n4n3ncc(c1nc(ncc1)Nc2ccc(OCC(O)CN(C)C)cc2)c3ccc4N5CCOCC5
SMILES_CANONICAL	CACTVS	3.341	CN(C)C[C@H](O)COc1ccc(Nc2nccc(n2)c3cnn4nc(ccc34)N5CCOCC5)cc1
SMILES	CACTVS	3.341	CN(C)C[CH](O)COc1ccc(Nc2nccc(n2)c3cnn4nc(ccc34)N5CCOCC5)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CN(C)C[C@@H](COc1ccc(cc1)Nc2nccc(n2)c3cnn4c3ccc(n4)N5CCOCC5)O
SMILES	OpenEye OEToolkits	1.5.0	CN(C)CC(COc1ccc(cc1)Nc2nccc(n2)c3cnn4c3ccc(n4)N5CCOCC5)O
InChI	InChI	1.03	InChI=1S/C25H30N8O3/c1-31(2)16-19(34)17-36-20-5-3-18(4-6-20)28-25-26-10-9-22(29-25)21-15-27-33-23(21)7-8-24(30-33)32-11-13-35-14-12-32/h3-10,15,19,34H,11-14,16-17H2,1-2H3,(H,26,28,29)/t19-/m0/s1
InChIKey	InChI	1.03	GBRORGYPYNNDGL-IBGZPJMESA-N

218853

PDB entries from 2024-04-24

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