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Summary Geometry Related PDB entries

M2O

Summary

Name:	[2,6-dimethoxy-4-(1,2,5-trimethyl-6-oxidanylidene-pyridin-3-yl)phenyl]methyl-dimethyl-azanium
Formula:	C19 H27 N2 O3
Formal charge:	1
Formula weight:	331.429 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	[2,6-dimethoxy-4-(1,2,5-trimethyl-6-oxidanylidene-pyridin-3-yl)phenyl]methyl-dimethyl-azanium

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H26N2O3/c1-12-8-15(13(2)21(5)19(12)22)14-9-17(23-6)16(11-20(3)4)18(10-14)24-7/h8-10H,11H2,1-7H3/p+1
InChIKey	InChI	1.06	GQTWFQWDINXZPP-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	COc1cc(cc(OC)c1C[NH+](C)C)C2=C(C)N(C)C(=O)C(=C2)C
SMILES	CACTVS	3.385	COc1cc(cc(OC)c1C[NH+](C)C)C2=C(C)N(C)C(=O)C(=C2)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=CC(=C(N(C1=O)C)C)c2cc(c(c(c2)OC)C[NH+](C)C)OC
SMILES	OpenEye OEToolkits	2.0.7	CC1=CC(=C(N(C1=O)C)C)c2cc(c(c(c2)OC)C[NH+](C)C)OC

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