A1H5L

~{N}-[2-[2-[2-[2-[2-[2-[2-[2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-4-yl]oxyethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[4-[[4-(trifluoromethyloxy)phenyl]carbamoylamino]cyclohexyl]oxy-benzamide

Created:	2024-02-29
Last modified:	2025-03-12

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1 entries where A1H5L is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	122
Chiral Atom Count	0
Bond Count	127
Aromatic Bond Count	18

2D diagram of A1H5L

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Chemical Component Summary
Name	~{N}-[2-[2-[2-[2-[2-[2-[2-[2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-4-yl]oxyethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[4-[[4-(trifluoromethyloxy)phenyl]carbamoylamino]cyclohexyl]oxy-benzamide
Systematic Name (OpenEye OEToolkits)	~{N}-[2-[2-[2-[2-[2-[2-[2-[2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-4-yl]oxyethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[4-[[4-(trifluoromethyloxy)phenyl]carbamoylamino]cyclohexyl]oxy-benzamide
Formula	C₄₆ H₅₃ F₃ N₆ O₁₄
Molecular Weight	970.94
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	FC(F)(F)Oc1ccc(NC(=O)N[CH]2CC[CH](CC2)Oc3ccc(cc3)C(=O)NCCOCCOCCOCCOCCNC(=O)COc4cccc5C(=O)N(C6CCC(=O)NC6=O)C(=O)c45)cc1
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)OCC(=O)NCCOCCOCCOCCOCCNC(=O)c3ccc(cc3)OC4CCC(CC4)NC(=O)Nc5ccc(cc5)OC(F)(F)F)C(=O)N(C2=O)C6CCC(=O)NC6=O
Canonical SMILES	CACTVS	3.385	FC(F)(F)Oc1ccc(NC(=O)N[C@H]2CC[C@@H](CC2)Oc3ccc(cc3)C(=O)NCCOCCOCCOCCOCCNC(=O)COc4cccc5C(=O)N(C6CCC(=O)NC6=O)C(=O)c45)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)OCC(=O)NCCOCCOCCOCCOCCNC(=O)c3ccc(cc3)OC4CCC(CC4)NC(=O)Nc5ccc(cc5)OC(F)(F)F)C(=O)N(C2=O)C6CCC(=O)NC6=O
InChI	InChI	1.06	InChI=1S/C46H53F3N6O14/c47-46(48,49)69-34-14-8-31(9-15-34)53-45(62)52-30-6-12-33(13-7-30)68-32-10-4-29(5-11-32)41(58)51-19-21-64-23-25-66-27-26-65-24-22-63-20-18-50-39(57)28-67-37-3-1-2-35-40(37)44(61)55(43(35)60)36-16-17-38(56)54-42(36)59/h1-5,8-11,14-15,30,33,36H,6-7,12-13,16-28H2,(H,50,57)(H,51,58)(H2,52,53,62)(H,54,56,59)/t30-,33-,36?
InChIKey	InChI	1.06	STGMSTZSBJPAMZ-YRLQYNNYSA-N

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.