BBJ

N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3-carboximidamide

Created:	2017-08-07
Last modified:	2017-12-06

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4 entries where BBJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	0
Bond Count	39
Aromatic Bond Count	11

2D diagram of BBJ

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Chemical Component Summary
Name	N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3-carboximidamide
Systematic Name (OpenEye OEToolkits)	~{N}-(3-bromanyl-4-fluoranyl-phenyl)-~{N}'-oxidanyl-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
Formula	C₁₁ H₁₃ Br F N₇ O₄ S
Molecular Weight	438.233
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(cc(Br)c(c1)F)NC(=N/O)\c2nonc2NCCNS(N)(=O)=O
SMILES	CACTVS	3.385	N[S](=O)(=O)NCCNc1nonc1C(Nc2ccc(F)c(Br)c2)=NO
SMILES	OpenEye OEToolkits	2.0.6	c1cc(c(cc1NC(=NO)c2c(non2)NCCNS(=O)(=O)N)Br)F
Canonical SMILES	CACTVS	3.385	N[S](=O)(=O)NCCNc1nonc1C(/Nc2ccc(F)c(Br)c2)=N/O
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc(c(cc1N/C(=N\O)/c2c(non2)NCCNS(=O)(=O)N)Br)F
InChI	InChI	1.03	InChI=1S/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23)
InChIKey	InChI	1.03	FBKMWOJEPMPVTQ-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB11717
Name	Epacadostat
Groups	investigational
Description	Epacadostat has been used in trials studying the treatment of HL, Melanoma, Glioblastoma, Mucosal Melanoma, and Ovarian Carcinoma, among others.
Synonyms	Epacadostatum Epacadostat
Categories	Amides Amines Antineoplastic Agents Antineoplastic and Immunomodulating Agents Hydroxylamines Sulfones Sulfur Compounds
ATC-Code	L01XX58
CAS number	1204669-58-8

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3545369
PubChem	135564890
ChEMBL	CHEMBL3545369
CCDC/CSD	EYALUO

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.