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Summary Geometry Related PDB entries

V6T

Summary

Name:	DMHBI+
Synonyms:	5-[(3,5-dimethoxy-4-oxidanyl-phenyl)methyl]-2-methyl-3-[4-(trimethyl-$l^{4}-azanyl)phenyl]-2~{H}-imidazol-4-one
Formula:	C22 H26 N3 O4
Formal charge:	1
Formula weight:	396.46 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	[4-[(4~{Z})-4-[(3,5-dimethoxy-4-oxidanyl-phenyl)methylidene]-2-methyl-5-oxidanylidene-imidazol-1-yl]phenyl]-trimethyl-azanium

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H25N3O4/c1-14-23-18(11-15-12-19(28-5)21(26)20(13-15)29-6)22(27)24(14)16-7-9-17(10-8-16)25(2,3)4/h7-13H,1-6H3/p+1
InChIKey	InChI	1.03	SMSBZPALSUJZFM-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	COc1cc(cc(OC)c1O)/C=C/2N=C(C)N(C/2=O)c3ccc(cc3)[N+](C)(C)C
SMILES	CACTVS	3.385	COc1cc(cc(OC)c1O)C=C2N=C(C)N(C2=O)c3ccc(cc3)[N+](C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=N/C(=C\c2cc(c(c(c2)OC)O)OC)/C(=O)N1c3ccc(cc3)[N+](C)(C)C
SMILES	OpenEye OEToolkits	2.0.7	CC1=NC(=Cc2cc(c(c(c2)OC)O)OC)C(=O)N1c3ccc(cc3)[N+](C)(C)C

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