A1JJK

2-ethylsulfanyl-~{N}-[1-[(4-fluorophenyl)methyl]indazol-3-yl]ethanamide

Created:	2025-07-04
Last modified:	2025-10-22

Find Related PDB Entry
1 entries where A1JJK is covalently linked to polymer or other heterogen groups

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	42
Chiral Atom Count	0
Bond Count	44
Aromatic Bond Count	16

2D diagram of A1JJK

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-ethylsulfanyl-~{N}-[1-[(4-fluorophenyl)methyl]indazol-3-yl]ethanamide
Systematic Name (OpenEye OEToolkits)	2-ethylsulfanyl-~{N}-[1-[(4-fluorophenyl)methyl]indazol-3-yl]ethanamide
Formula	C₁₈ H₁₈ F N₃ O S
Molecular Weight	343.418
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCSCC(=O)Nc1nn(Cc2ccc(F)cc2)c3ccccc13
SMILES	OpenEye OEToolkits	2.0.7	CCSCC(=O)Nc1c2ccccc2n(n1)Cc3ccc(cc3)F
Canonical SMILES	CACTVS	3.385	CCSCC(=O)Nc1nn(Cc2ccc(F)cc2)c3ccccc13
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCSCC(=O)Nc1c2ccccc2n(n1)Cc3ccc(cc3)F
InChI	InChI	1.06	InChI=1S/C18H18FN3OS/c1-2-24-12-17(23)20-18-15-5-3-4-6-16(15)22(21-18)11-13-7-9-14(19)10-8-13/h3-10H,2,11-12H2,1H3,(H,20,21,23)
InChIKey	InChI	1.06	NOBRUCRPWOWGNN-UHFFFAOYSA-N

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.