A1AA8

2-(methylsulfanyl)pyridine-3-carboxamide

Created:	2024-01-04
Last modified:	2024-01-24

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1 entries where A1AA8 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	19
Chiral Atom Count	0
Bond Count	19
Aromatic Bond Count	6

2D diagram of A1AA8

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Chemical Component Summary
Name	2-(methylsulfanyl)pyridine-3-carboxamide
Systematic Name (OpenEye OEToolkits)	2-methylsulfanylpyridine-3-carboxamide
Formula	C₇ H₈ N₂ O S
Molecular Weight	168.216
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CSc1ncccc1C(N)=O
SMILES	CACTVS	3.385	CSc1ncccc1C(N)=O
SMILES	OpenEye OEToolkits	2.0.7	CSc1c(cccn1)C(=O)N
Canonical SMILES	CACTVS	3.385	CSc1ncccc1C(N)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CSc1c(cccn1)C(=O)N
InChI	InChI	1.06	InChI=1S/C7H8N2OS/c1-11-7-5(6(8)10)3-2-4-9-7/h2-4H,1H3,(H2,8,10)
InChIKey	InChI	1.06	YDYXNHSKBIZKFD-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	2774544
ChEBI	CHEBI:228655

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.