A1IBE

~{N}-[(2~{S})-3-azanyl-2-oxidanyl-propyl]-2-fluoranyl-benzenesulfonamide

Created:	2024-05-10
Last modified:	2024-07-03

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1 entries where A1IBE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	29
Chiral Atom Count	1
Bond Count	29
Aromatic Bond Count	6

2D diagram of A1IBE

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Chemical Component Summary
Name	~{N}-[(2~{S})-3-azanyl-2-oxidanyl-propyl]-2-fluoranyl-benzenesulfonamide
Systematic Name (OpenEye OEToolkits)	~{N}-[(2~{S})-3-azanyl-2-oxidanyl-propyl]-2-fluoranyl-benzenesulfonamide
Formula	C₉ H₁₃ F N₂ O₃ S
Molecular Weight	248.275
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	NC[CH](O)CN[S](=O)(=O)c1ccccc1F
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)F)S(=O)(=O)NCC(CN)O
Canonical SMILES	CACTVS	3.385	NC[C@H](O)CN[S](=O)(=O)c1ccccc1F
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)F)S(=O)(=O)NC[C@H](CN)O
InChI	InChI	1.06	InChI=1S/C9H13FN2O3S/c10-8-3-1-2-4-9(8)16(14,15)12-6-7(13)5-11/h1-4,7,12-13H,5-6,11H2/t7-/m0/s1
InChIKey	InChI	1.06	XRJZVFBXOJFVLU-ZETCQYMHSA-N

Related Resource References

Resource Name	Reference
PubChem	171714587

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.