A1H1S

2-azanyl-4-(4-hydroxyphenyl)-6-(1~{H}-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile

Created:	2024-01-03
Last modified:	2024-06-19

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1 entries where A1H1S is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	0
Bond Count	39
Aromatic Bond Count	17

2D diagram of A1H1S

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Chemical Component Summary
Name	2-azanyl-4-(4-hydroxyphenyl)-6-(1~{H}-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
Systematic Name (OpenEye OEToolkits)	2-azanyl-4-(4-hydroxyphenyl)-6-(1~{H}-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
Formula	C₁₇ H₁₂ N₆ O S
Molecular Weight	348.382
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Nc1nc(SCc2[nH]ccn2)c(C#N)c(c3ccc(O)cc3)c1C#N
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2c(c(nc(c2C#N)SCc3[nH]ccn3)N)C#N)O
Canonical SMILES	CACTVS	3.385	Nc1nc(SCc2[nH]ccn2)c(C#N)c(c3ccc(O)cc3)c1C#N
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2c(c(nc(c2C#N)SCc3[nH]ccn3)N)C#N)O
InChI	InChI	1.06	InChI=1S/C17H12N6OS/c18-7-12-15(10-1-3-11(24)4-2-10)13(8-19)17(23-16(12)20)25-9-14-21-5-6-22-14/h1-6,24H,9H2,(H2,20,23)(H,21,22)
InChIKey	InChI	1.06	OFHKDLYFKPBXER-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL122622
PubChem	135543624
ChEMBL	CHEMBL122622

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.