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Summary Geometry Related PDB entries

IJH

Summary

Name:	(4S)-2,3-dimethyl-6-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]imidazo[1,2-b]pyridazine
Formula:	C20 H21 N5
Formal charge:	0
Formula weight:	331.414 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cn1cc(nc1CCc1ccc2nc(C)c(C)n2n1)c1ccccc1
InChI	InChI	1.03	InChI=1S/C20H21N5/c1-14-15(2)25-20(21-14)12-10-17(23-25)9-11-19-22-18(13-24(19)3)16-7-5-4-6-8-16/h4-8,10,12-13H,9,11H2,1-3H3
InChIKey	InChI	1.03	CJQVUNRRLHJYNZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(nc1CCc2ccc3nc(C)c(C)n3n2)c4ccccc4
SMILES	CACTVS	3.385	Cn1cc(nc1CCc2ccc3nc(C)c(C)n3n2)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(n2c(n1)ccc(n2)CCc3nc(cn3C)c4ccccc4)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(n2c(n1)ccc(n2)CCc3nc(cn3C)c4ccccc4)C

222415

数据于2024-07-10公开中

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