R8U

Zoliflodacin

Created:	2022-11-26
Last modified:	2023-02-08

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1 entries where R8U is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	4
Bond Count	62
Aromatic Bond Count	10

2D diagram of R8U

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Chemical Component Summary
Name	Zoliflodacin
Synonyms	(4'~{R},6'~{S},7'~{S})-17'-fluoranyl-4',6'-dimethyl-13'-[(4~{S})-4-methyl-2-oxidanylidene-1,3-oxazolidin-3-yl]spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
Systematic Name (OpenEye OEToolkits)	(4'~{R},6'~{S},7'~{S})-17'-fluoranyl-4',6'-dimethyl-13'-[(4~{S})-4-methyl-2-oxidanylidene-1,3-oxazolidin-3-yl]spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
Formula	C₂₂ H₂₂ F N₅ O₇
Molecular Weight	487.438
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH]1CN2[CH]([CH](C)O1)C3(Cc4cc5c(onc5N6[CH](C)COC6=O)c(F)c24)C(=O)NC(=O)NC3=O
SMILES	OpenEye OEToolkits	3.1.0.0	CC1CN2c3c(cc4c(c3F)onc4N5C(COC5=O)C)CC6(C2C(O1)C)C(=O)NC(=O)NC6=O
Canonical SMILES	CACTVS	3.385	C[C@@H]1CN2[C@H]([C@H](C)O1)C3(Cc4cc5c(onc5N6[C@@H](C)COC6=O)c(F)c24)C(=O)NC(=O)NC3=O
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	C[C@@H]1CN2c3c(cc4c(c3F)onc4N5[C@H](COC5=O)C)CC6([C@H]2[C@@H](O1)C)C(=O)NC(=O)NC6=O
InChI	InChI	1.06	InChI=1S/C22H22FN5O7/c1-8-7-33-21(32)28(8)17-12-4-11-5-22(18(29)24-20(31)25-19(22)30)16-10(3)34-9(2)6-27(16)14(11)13(23)15(12)35-26-17/h4,8-10,16H,5-7H2,1-3H3,(H2,24,25,29,30,31)/t8-,9+,10-,16+/m0/s1
InChIKey	InChI	1.06	ZSWMIFNWDQEXDT-ZESJGQACSA-N

Drug Info: DrugBank

DrugBank ID	DB12817
Name	Zoliflodacin
Groups	investigational
Description	Zoliflodacin has been used in trials studying the basic science and treatment of Gonorrhoea.
Synonyms	Zoliflodacin
Categories	Antineoplastic Agents Enzyme Inhibitors Oxazines Oxazoles Pyrimidines Pyrimidinones Topoisomerase II Inhibitors Topoisomerase Inhibitors
CAS number	1620458-09-4

Related Resource References

Resource Name	Reference
PubChem	76685216
ChEMBL	CHEMBL3544978
CCDC/CSD	SUMZEH

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.