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Summary Geometry Related PDB entries

EKJ

Summary

Name:	4-[(3-{2-[(2-methoxyethyl)amino]-2-oxoethyl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium
Formula:	C23 H25 N3 O2 S
Formal charge:	2
Formula weight:	407.529 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(3-{2-[(2-methoxyethyl)amino]-2-oxoethyl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium
OpenEye OEToolkits	2.0.6	~{N}-(2-methoxyethyl)-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4(Cc1cc[n+](C)c2ccccc12)[n+](CC(NCCOC)=O)c3c(cccc3)s4
InChI	InChI	1.03	InChI=1S/C23H24N3O2S/c1-25-13-11-17(18-7-3-4-8-19(18)25)15-23-26(16-22(27)24-12-14-28-2)20-9-5-6-10-21(20)29-23/h3-11,13H,12,14-16H2,1-2H3/q+1/p+1
InChIKey	InChI	1.03	WEFGJTSJMBBARG-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	COCCNC(=O)C[n+]1c(Cc2cc[n+](C)c3ccccc23)sc4ccccc14
SMILES	CACTVS	3.385	COCCNC(=O)C[n+]1c(Cc2cc[n+](C)c3ccccc23)sc4ccccc14
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[n+]1ccc(c2c1cccc2)Cc3[n+](c4ccccc4s3)CC(=O)NCCOC
SMILES	OpenEye OEToolkits	2.0.6	C[n+]1ccc(c2c1cccc2)Cc3[n+](c4ccccc4s3)CC(=O)NCCOC

219140

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