S8B

~{N}-propan-2-yl-5-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide

Created:	2020-11-11
Last modified:	2020-12-02

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1 entries where S8B is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	0
Bond Count	36
Aromatic Bond Count	12

2D diagram of S8B

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Chemical Component Summary
Name	~{N}-propan-2-yl-5-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide
Systematic Name (OpenEye OEToolkits)	~{N}-propan-2-yl-5-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide
Formula	C₁₆ H₁₅ N₃ O
Molecular Weight	265.31
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)NC(=O)c1ccc(cn1)C#Cc2ccncc2
SMILES	OpenEye OEToolkits	2.0.7	CC(C)NC(=O)c1ccc(cn1)C#Cc2ccncc2
Canonical SMILES	CACTVS	3.385	CC(C)NC(=O)c1ccc(cn1)C#Cc2ccncc2
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)NC(=O)c1ccc(cn1)C#Cc2ccncc2
InChI	InChI	1.03	InChI=1S/C16H15N3O/c1-12(2)19-16(20)15-6-5-14(11-18-15)4-3-13-7-9-17-10-8-13/h5-12H,1-2H3,(H,19,20)
InChIKey	InChI	1.03	STAFRSGTRKNXHF-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2431212
PubChem	72551298
ChEMBL	CHEMBL2431212

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.