A1H5M

~{N}-[[4-[3-[1-[2-[2-[2-[[2-[2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-5-yl]amino]-2-oxidanylidene-ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]propylsulfonylamino]-2-(trifluoromethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide

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

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1 entries where A1H5M is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	117
Chiral Atom Count	0
Bond Count	124
Aromatic Bond Count	33

2D diagram of A1H5M

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Chemical Component Summary
Name	~{N}-[[4-[3-[1-[2-[2-[2-[[2-[2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-5-yl]amino]-2-oxidanylidene-ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]propylsulfonylamino]-2-(trifluoromethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide
Systematic Name (OpenEye OEToolkits)	~{N}-[[4-[3-[1-[2-[2-[2-[[2-[2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-5-yl]amino]-2-oxidanylidene-ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]propylsulfonylamino]-2-(trifluoromethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide
Formula	C₄₈ H₄₅ F₄ N₉ O₁₀ S
Molecular Weight	1,015.984
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Fc1cccc(Cn2ccc3cc(ccc23)C(=O)NCc4ccc(N[S](=O)(=O)CCCc5cn(CCOCCOCC(=O)Nc6ccc7C(=O)N(C8CCC(=O)NC8=O)C(=O)c7c6)nn5)cc4C(F)(F)F)c1
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)F)Cn2ccc3c2ccc(c3)C(=O)NCc4ccc(cc4C(F)(F)F)NS(=O)(=O)CCCc5cn(nn5)CCOCCOCC(=O)Nc6ccc7c(c6)C(=O)N(C7=O)C8CCC(=O)NC8=O
Canonical SMILES	CACTVS	3.385	Fc1cccc(Cn2ccc3cc(ccc23)C(=O)NCc4ccc(N[S](=O)(=O)CCCc5cn(CCOCCOCC(=O)Nc6ccc7C(=O)N(C8CCC(=O)NC8=O)C(=O)c7c6)nn5)cc4C(F)(F)F)c1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)F)Cn2ccc3c2ccc(c3)C(=O)NCc4ccc(cc4C(F)(F)F)NS(=O)(=O)CCCc5cn(nn5)CCOCCOCC(=O)Nc6ccc7c(c6)C(=O)N(C7=O)C8CCC(=O)NC8=O
InChI	InChI	1.06	InChI=1S/C48H45F4N9O10S/c49-33-4-1-3-29(21-33)26-59-15-14-30-22-31(7-11-40(30)59)44(64)53-25-32-6-8-35(24-39(32)48(50,51)52)57-72(68,69)20-2-5-36-27-60(58-56-36)16-17-70-18-19-71-28-43(63)54-34-9-10-37-38(23-34)47(67)61(46(37)66)41-12-13-42(62)55-45(41)65/h1,3-4,6-11,14-15,21-24,27,41,57H,2,5,12-13,16-20,25-26,28H2,(H,53,64)(H,54,63)(H,55,62,65)
InChIKey	InChI	1.06	LLKXZXOMWQVKAU-UHFFFAOYSA-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.