English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

V5Z

Summary

Name:	DMHBO+
Synonyms:	[4-[(4Z)-4-[(3,5-dimethoxy-4-oxidanyl-phenyl)methylidene]-2-[(Z)-hydroxyiminomethyl]-5-oxidanylidene-imidazol-1-yl]phenyl]-trimethyl-azanium
Formula:	C22 H25 N4 O5
Formal charge:	1
Formula weight:	425.458 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-[(~{Z})-hydroxyiminomethyl]-5-oxidanylidene-imidazol-1-yl]phenyl]-trimethyl-azanium

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H24N4O5/c1-26(2,3)16-8-6-15(7-9-16)25-20(13-23-29)24-17(22(25)28)10-14-11-18(30-4)21(27)19(12-14)31-5/h6-13H,1-5H3,(H-,23,24,27,28,29)/p+1
InChIKey	InChI	1.03	GYWNIEJGWAVLAZ-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	COc1cc(cc(OC)c1O)\C=C\2N=C(\C=N/O)N(C\2=O)c3ccc(cc3)[N+](C)(C)C
SMILES	CACTVS	3.385	COc1cc(cc(OC)c1O)C=C2N=C(C=NO)N(C2=O)c3ccc(cc3)[N+](C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[N+](C)(C)c1ccc(cc1)N2C(=N/C(=C\c3cc(c(c(c3)OC)O)OC)/C2=O)/C=N\O
SMILES	OpenEye OEToolkits	2.0.7	C[N+](C)(C)c1ccc(cc1)N2C(=NC(=Cc3cc(c(c(c3)OC)O)OC)C2=O)C=NO

223532

PDB entries from 2024-08-07

PDB statistics

PDBj update info

Contact PDBj

numon