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Summary Geometry Related PDB entries

4N1

Summary

Name:	4-methoxy-1-(5-methoxy-3H-imidazo[4,5-b]pyridin-2-yl)-3,5-dimethyl-2-(sulfanylmethyl)pyridin-1-ium
Formula:	C16 H19 N4 O2 S
Formal charge:	1
Formula weight:	331.413 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-methoxy-1-(5-methoxy-3H-imidazo[4,5-b]pyridin-2-yl)-3,5-dimethyl-2-(sulfanylmethyl)pyridin-1-ium
OpenEye OEToolkits	1.7.6	[4-methoxy-1-(5-methoxy-3H-imidazo[4,5-b]pyridin-2-yl)-3,5-dimethyl-pyridin-1-ium-2-yl]methanethiol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(OC)nc2c(cc1)nc(n2)[n+]3c(c(c(OC)c(c3)C)C)CS
InChI	InChI	1.03	InChI=1S/C16H18N4O2S/c1-9-7-20(12(8-23)10(2)14(9)22-4)16-17-11-5-6-13(21-3)18-15(11)19-16/h5-7H,8H2,1-4H3,(H-,17,18,19,23)/p+1
InChIKey	InChI	1.03	IOWWPLTUCPQFIL-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	COc1ccc2nc([nH]c2n1)[n+]3cc(C)c(OC)c(C)c3CS
SMILES	CACTVS	3.385	COc1ccc2nc([nH]c2n1)[n+]3cc(C)c(OC)c(C)c3CS
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1c[n+](c(c(c1OC)C)CS)c2[nH]c3c(n2)ccc(n3)OC
SMILES	OpenEye OEToolkits	1.7.6	Cc1c[n+](c(c(c1OC)C)CS)c2[nH]c3c(n2)ccc(n3)OC

219140

PDB entries from 2024-05-01

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