JNN

5-[2-[(3,4-dichlorophenyl)carbonylamino]ethyl]-~{N}-oxidanyl-1,2-oxazole-3-carboxamide

Created:	2019-03-13
Last modified:	2019-10-09

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1 entries where JNN is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	0
Bond Count	34
Aromatic Bond Count	11

2D diagram of JNN

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Chemical Component Summary
Name	5-[2-[(3,4-dichlorophenyl)carbonylamino]ethyl]-~{N}-oxidanyl-1,2-oxazole-3-carboxamide
Systematic Name (OpenEye OEToolkits)	5-[2-[(3,4-dichlorophenyl)carbonylamino]ethyl]-~{N}-oxidanyl-1,2-oxazole-3-carboxamide
Formula	C₁₃ H₁₁ Cl₂ N₃ O₄
Molecular Weight	344.15
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	ONC(=O)c1cc(CCNC(=O)c2ccc(Cl)c(Cl)c2)on1
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1C(=O)NCCc2cc(no2)C(=O)NO)Cl)Cl
Canonical SMILES	CACTVS	3.385	ONC(=O)c1cc(CCNC(=O)c2ccc(Cl)c(Cl)c2)on1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1C(=O)NCCc2cc(no2)C(=O)NO)Cl)Cl
InChI	InChI	1.03	InChI=1S/C13H11Cl2N3O4/c14-9-2-1-7(5-10(9)15)12(19)16-4-3-8-6-11(18-22-8)13(20)17-21/h1-2,5-6,21H,3-4H2,(H,16,19)(H,17,20)
InChIKey	InChI	1.03	JFGOILLZIAIYGA-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB18068
Name	AVS-100
Groups	investigational
Synonyms	AVS-100 5-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-N-hydroxy-3-isoxazolecarboxamide 3-Isoxazolecarboxamide, 5-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-N-hydroxy-
CAS number	2245942-72-5

Related Resource References

Resource Name	Reference
PubChem	135348858

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.