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Summary Geometry Related PDB entries

IJ0

Summary

Name:	(4S)-2-(difluoromethyl)-3-methyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine
Formula:	C20 H15 F2 N5
Formal charge:	0
Formula weight:	363.363 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-2-(difluoromethyl)-3-methyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine
OpenEye OEToolkits	2.0.7	2-[bis(fluoranyl)methyl]-3-methyl-6-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)c1nc2ccc(nn2c1C)C#Cc1nc(cn1C)c1ccccc1
InChI	InChI	1.03	InChI=1S/C20H15F2N5/c1-13-19(20(21)22)24-18-11-9-15(25-27(13)18)8-10-17-23-16(12-26(17)2)14-6-4-3-5-7-14/h3-7,9,11-12,20H,1-2H3
InChIKey	InChI	1.03	QFLLCXKNGXVARH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(nc1C#Cc2ccc3nc(C(F)F)c(C)n3n2)c4ccccc4
SMILES	CACTVS	3.385	Cn1cc(nc1C#Cc2ccc3nc(C(F)F)c(C)n3n2)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(nc2n1nc(cc2)C#Cc3nc(cn3C)c4ccccc4)C(F)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(nc2n1nc(cc2)C#Cc3nc(cn3C)c4ccccc4)C(F)F

221051

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