A1ERS

~{N}-[[3-[4-(6-azanyl-8-oxidanylidene-9-piperidin-4-yl-purin-7-yl)phenoxy]phenyl]methyl]ethanamide

Created:	2025-06-10
Last modified:	2025-09-24

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1 entries where A1ERS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	62
Chiral Atom Count	0
Bond Count	66
Aromatic Bond Count	18

2D diagram of A1ERS

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Chemical Component Summary
Name	~{N}-[[3-[4-(6-azanyl-8-oxidanylidene-9-piperidin-4-yl-purin-7-yl)phenoxy]phenyl]methyl]ethanamide
Systematic Name (OpenEye OEToolkits)	~{N}-[[3-[4-(6-azanyl-8-oxidanylidene-9-piperidin-4-yl-purin-7-yl)phenoxy]phenyl]methyl]ethanamide
Formula	C₂₅ H₂₇ N₇ O₃
Molecular Weight	473.527
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(=O)NCc1cccc(Oc2ccc(cc2)N3C(=O)N(C4CCNCC4)c5ncnc(N)c35)c1
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)NCc1cccc(c1)Oc2ccc(cc2)N3c4c(ncnc4N(C3=O)C5CCNCC5)N
Canonical SMILES	CACTVS	3.385	CC(=O)NCc1cccc(Oc2ccc(cc2)N3C(=O)N(C4CCNCC4)c5ncnc(N)c35)c1
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(=O)NCc1cccc(c1)Oc2ccc(cc2)N3c4c(ncnc4N(C3=O)C5CCNCC5)N
InChI	InChI	1.06	InChI=1S/C25H27N7O3/c1-16(33)28-14-17-3-2-4-21(13-17)35-20-7-5-18(6-8-20)31-22-23(26)29-15-30-24(22)32(25(31)34)19-9-11-27-12-10-19/h2-8,13,15,19,27H,9-12,14H2,1H3,(H,28,33)(H2,26,29,30)
InChIKey	InChI	1.06	RAUAFLDCBPAPHJ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	176730652

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.