A1L58

~{N}-[(2~{S})-1-[[6-(1-methylpiperidin-4-yl)oxypyridin-3-yl]amino]-1-oxidanylidene-hexan-2-yl]-3-(pyridin-4-ylamino)benzamide

Created:	2024-11-22
Last modified:	2025-05-21

Find Related PDB Entry
1 entries where A1L58 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	74
Chiral Atom Count	1
Bond Count	77
Aromatic Bond Count	18

2D diagram of A1L58

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	~{N}-[(2~{S})-1-[[6-(1-methylpiperidin-4-yl)oxypyridin-3-yl]amino]-1-oxidanylidene-hexan-2-yl]-3-(pyridin-4-ylamino)benzamide
Systematic Name (OpenEye OEToolkits)	~{N}-[(2~{S})-1-[[6-(1-methylpiperidin-4-yl)oxypyridin-3-yl]amino]-1-oxidanylidene-hexan-2-yl]-3-(pyridin-4-ylamino)benzamide
Formula	C₂₉ H₃₆ N₆ O₃
Molecular Weight	516.635
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCCC[CH](NC(=O)c1cccc(Nc2ccncc2)c1)C(=O)Nc3ccc(OC4CCN(C)CC4)nc3
SMILES	OpenEye OEToolkits	2.0.7	CCCCC(C(=O)Nc1ccc(nc1)OC2CCN(CC2)C)NC(=O)c3cccc(c3)Nc4ccncc4
Canonical SMILES	CACTVS	3.385	CCCC[C@H](NC(=O)c1cccc(Nc2ccncc2)c1)C(=O)Nc3ccc(OC4CCN(C)CC4)nc3
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCCC[C@@H](C(=O)Nc1ccc(nc1)OC2CCN(CC2)C)NC(=O)c3cccc(c3)Nc4ccncc4
InChI	InChI	1.06	InChI=1S/C29H36N6O3/c1-3-4-8-26(34-28(36)21-6-5-7-23(19-21)32-22-11-15-30-16-12-22)29(37)33-24-9-10-27(31-20-24)38-25-13-17-35(2)18-14-25/h5-7,9-12,15-16,19-20,25-26H,3-4,8,13-14,17-18H2,1-2H3,(H,30,32)(H,33,37)(H,34,36)/t26-/m0/s1
InChIKey	InChI	1.06	AGGUHEVKATZJAQ-SANMLTNESA-N

Related Resource References

Resource Name	Reference
PubChem	170263850

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.