E4Z

Baloxavir acid

Created:	2018-02-19
Last modified:	2018-07-11

Find Related PDB Entry
10 entries where E4Z is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	2
Bond Count	58
Aromatic Bond Count	12

2D diagram of E4Z

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	Baloxavir acid
Systematic Name (OpenEye OEToolkits)	(3~{R})-2-[(11~{S})-7,8-bis(fluoranyl)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-oxidanyl-5-oxa-1,2,8-triazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-diene-9,12-dione
Formula	C₂₄ H₁₉ F₂ N₃ O₄ S
Molecular Weight	483.487
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC1=C2N(C=CC1=O)N([CH]3COCCN3C2=O)[CH]4c5ccc(F)c(F)c5CSc6ccccc46
SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)C(c3ccc(c(c3CS2)F)F)N4C5COCCN5C(=O)C6=C(C(=O)C=CN64)O
Canonical SMILES	CACTVS	3.385	OC1=C2N(C=CC1=O)N([C@@H]3COCCN3C2=O)[C@H]4c5ccc(F)c(F)c5CSc6ccccc46
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)[C@H](c3ccc(c(c3CS2)F)F)N4[C@@H]5COCCN5C(=O)C6=C(C(=O)C=CN64)O
InChI	InChI	1.03	InChI=1S/C24H19F2N3O4S/c25-16-6-5-13-15(20(16)26)12-34-18-4-2-1-3-14(18)21(13)29-19-11-33-10-9-27(19)24(32)22-23(31)17(30)7-8-28(22)29/h1-8,19,21,31H,9-12H2/t19-,21+/m1/s1
InChIKey	InChI	1.03	FIDLLEYNNRGVFR-CTNGQTDRSA-N

Drug Info: DrugBank

DrugBank ID	DB15675
Name	Baloxavir
Groups	investigational
Description	Baloxavir is under investigation in clinical trial NCT04327791 (Combination Therapy With Baloxavir and Oseltamavir 1 for Hospitalized Patients With Influenza (The COMBO Trial 1)).
Synonyms	Baloxavir
Categories	Anti-Infective Agents Antiviral Agents Baloxavir and prodrugs Chelating Activity Enzyme Inhibitors Heterocyclic Compounds, Fused-Ring Oxazines Polymerase Acidic Endonuclease Inhibitors Pyridines Sulfur Compounds Thiepins
CAS number	1985605-59-1

Related Resource References

Resource Name	Reference
PubChem	124081876
ChEMBL	CHEMBL4297215

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.