A1AQS

N-(4-{[(4S)-3-amino[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}phenyl)acetamide

Created:	2024-05-03
Last modified:	2024-05-15

Find Related PDB Entry
2 entries where A1AQS 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	33
Chiral Atom Count	0
Bond Count	35
Aromatic Bond Count	16

2D diagram of A1AQS

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	N-(4-{[(4S)-3-amino[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}phenyl)acetamide
Systematic Name (OpenEye OEToolkits)	~{N}-[4-[(3-azanyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]phenyl]ethanamide
Formula	C₁₃ H₁₂ N₆ O S
Molecular Weight	300.339
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(=O)Nc1ccc(cc1)Sc1ccc2nnc(N)n2n1
SMILES	CACTVS	3.385	CC(=O)Nc1ccc(Sc2ccc3nnc(N)n3n2)cc1
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)Nc1ccc(cc1)Sc2ccc3nnc(n3n2)N
Canonical SMILES	CACTVS	3.385	CC(=O)Nc1ccc(Sc2ccc3nnc(N)n3n2)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(=O)Nc1ccc(cc1)Sc2ccc3nnc(n3n2)N
InChI	InChI	1.06	InChI=1S/C13H12N6OS/c1-8(20)15-9-2-4-10(5-3-9)21-12-7-6-11-16-17-13(14)19(11)18-12/h2-7H,1H3,(H2,14,17)(H,15,20)
InChIKey	InChI	1.06	DDVAGHQEXKJINC-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	32299980

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.