GXU

1-(2-methoxyethyl)-2-methyl-3-(pyrazin-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione

Created:	2020-10-08
Last modified:	2021-04-21

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1 entries where GXU is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	46
Chiral Atom Count	0
Bond Count	49
Aromatic Bond Count	17

2D diagram of GXU

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Chemical Component Summary
Name	1-(2-methoxyethyl)-2-methyl-3-(pyrazin-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione
Systematic Name (OpenEye OEToolkits)	1-(2-methoxyethyl)-2-methyl-3-(pyrazin-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione
Formula	C₂₀ H₁₉ N₄ O₃
Molecular Weight	363.39
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COCCn1c(C)[n+](Cc2cnccn2)c3C(=O)c4ccccc4C(=O)c13
SMILES	OpenEye OEToolkits	2.0.7	Cc1n(c2c([n+]1Cc3cnccn3)C(=O)c4ccccc4C2=O)CCOC
Canonical SMILES	CACTVS	3.385	COCCn1c(C)[n+](Cc2cnccn2)c3C(=O)c4ccccc4C(=O)c13
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1n(c2c([n+]1Cc3cnccn3)C(=O)c4ccccc4C2=O)CCOC
InChI	InChI	1.03	InChI=1S/C20H19N4O3/c1-13-23(9-10-27-2)17-18(24(13)12-14-11-21-7-8-22-14)20(26)16-6-4-3-5-15(16)19(17)25/h3-8,11H,9-10,12H2,1-2H3/q+1
InChIKey	InChI	1.03	OTSOOHRUMBRSHZ-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB17062
Name	Sepantronium
Groups	investigational
Description	Sepantronium is a compound that suppresses survivin expression in a dose and time-dependent manner, and causes broad-range apoptosis.[A253167]
Synonyms	1h-naphth(2,3-d)imidazolium, 4,9-dihydro-1-(2-methoxyethyl)-2-methyl-4,9-dioxo-3-(2-pyrazinylmethyl)- Sepantronium bromide Sepantronium Sepantronium ion Sepantronium cation
Categories	Naphthalenes Quinones
CAS number	753440-91-4

Related Resource References

Resource Name	Reference
PubChem	10126189
ChEMBL	CHEMBL2110734
ChEBI	CHEBI:94552

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.