A1IBR

~{N}-[(2~{S})-2-azanyl-2-phenyl-ethyl]-3,5-bis(fluoranyl)-~{N}-methyl-benzenesulfonamide

Created:	2024-05-14
Last modified:	2024-07-03

Find Related PDB Entry
1 entries where A1IBR 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	38
Chiral Atom Count	1
Bond Count	39
Aromatic Bond Count	12

2D diagram of A1IBR

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	~{N}-[(2~{S})-2-azanyl-2-phenyl-ethyl]-3,5-bis(fluoranyl)-~{N}-methyl-benzenesulfonamide
Systematic Name (OpenEye OEToolkits)	~{N}-[(2~{S})-2-azanyl-2-phenyl-ethyl]-3,5-bis(fluoranyl)-~{N}-methyl-benzenesulfonamide
Formula	C₁₅ H₁₆ F₂ N₂ O₂ S
Molecular Weight	326.362
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CN(C[CH](N)c1ccccc1)[S](=O)(=O)c2cc(F)cc(F)c2
SMILES	OpenEye OEToolkits	2.0.7	CN(CC(c1ccccc1)N)S(=O)(=O)c2cc(cc(c2)F)F
Canonical SMILES	CACTVS	3.385	CN(C[C@@H](N)c1ccccc1)[S](=O)(=O)c2cc(F)cc(F)c2
Canonical SMILES	OpenEye OEToolkits	2.0.7	CN(C[C@H](c1ccccc1)N)S(=O)(=O)c2cc(cc(c2)F)F
InChI	InChI	1.06	InChI=1S/C15H16F2N2O2S/c1-19(10-15(18)11-5-3-2-4-6-11)22(20,21)14-8-12(16)7-13(17)9-14/h2-9,15H,10,18H2,1H3/t15-/m1/s1
InChIKey	InChI	1.06	FNCHZOWWNSAAOH-OAHLLOKOSA-N

Related Resource References

Resource Name	Reference
PubChem	171714592

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.