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Summary Geometry Related PDB entries

5W9

Summary

Name:	~{N}-[2-[[6-chloranyl-3-(4-methoxy-3-morpholin-4-ylsulfonyl-phenyl)-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethyl]ethanamide
Formula:	C22 H27 Cl N6 O5 S
Formal charge:	0
Formula weight:	523.005 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.4	~{N}-[2-[[6-chloranyl-3-(4-methoxy-3-morpholin-4-ylsulfonyl-phenyl)-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H27ClN6O5S/c1-14-21(29-22(26-14)17(13-20(23)27-29)25-7-6-24-15(2)30)16-4-5-18(33-3)19(12-16)35(31,32)28-8-10-34-11-9-28/h4-5,12-13,25H,6-11H2,1-3H3,(H,24,30)
InChIKey	InChI	1.03	YJBQUXYOUNYKNC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1[S](=O)(=O)N2CCOCC2)c3n4nc(Cl)cc(NCCNC(C)=O)c4nc3C
SMILES	CACTVS	3.385	COc1ccc(cc1[S](=O)(=O)N2CCOCC2)c3n4nc(Cl)cc(NCCNC(C)=O)c4nc3C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	Cc1c(n2c(n1)c(cc(n2)Cl)NCCNC(=O)C)c3ccc(c(c3)S(=O)(=O)N4CCOCC4)OC
SMILES	OpenEye OEToolkits	2.0.4	Cc1c(n2c(n1)c(cc(n2)Cl)NCCNC(=O)C)c3ccc(c(c3)S(=O)(=O)N4CCOCC4)OC

222415

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