A1A50

7-methyl-N-[6-(methylamino)pyridin-3-yl]-1-benzothiophene-2-sulfonamide

Created:	2024-09-10
Last modified:	2025-06-11

Find Related PDB Entry
1 entries where A1A50 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	37
Chiral Atom Count	0
Bond Count	39
Aromatic Bond Count	16

2D diagram of A1A50

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	7-methyl-N-[6-(methylamino)pyridin-3-yl]-1-benzothiophene-2-sulfonamide
Systematic Name (OpenEye OEToolkits)	7-methyl-~{N}-[6-(methylamino)pyridin-3-yl]-1-benzothiophene-2-sulfonamide
Formula	C₁₅ H₁₅ N₃ O₂ S₂
Molecular Weight	333.429
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CNc1ccc(cn1)NS(=O)(=O)c1cc2cccc(C)c2s1
SMILES	CACTVS	3.385	CNc1ccc(N[S](=O)(=O)c2sc3c(C)cccc3c2)cn1
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cccc2c1sc(c2)S(=O)(=O)Nc3ccc(nc3)NC
Canonical SMILES	CACTVS	3.385	CNc1ccc(N[S](=O)(=O)c2sc3c(C)cccc3c2)cn1
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cccc2c1sc(c2)S(=O)(=O)Nc3ccc(nc3)NC
InChI	InChI	1.06	InChI=1S/C15H15N3O2S2/c1-10-4-3-5-11-8-14(21-15(10)11)22(19,20)18-12-6-7-13(16-2)17-9-12/h3-9,18H,1-2H3,(H,16,17)
InChIKey	InChI	1.06	YGNNZSHHLLSWRD-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.