A1H80

1-[2-[7-[2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanoylamino]heptanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide

Created:	2024-04-22
Last modified:	2024-09-11

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1 entries where A1H80 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	166
Chiral Atom Count	0
Bond Count	173
Aromatic Bond Count	32

2D diagram of A1H80

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Chemical Component Summary
Name	1-[2-[7-[2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanoylamino]heptanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Systematic Name (OpenEye OEToolkits)	1-[2-[7-[2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanoylamino]heptanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Formula	C₆₂ H₈₅ N₁₁ O₇ S
Molecular Weight	1,128.473
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CN(C)CCCOc1ccc(CCc2nc3cc(ccc3n2CCN4CCN(CC4)CC(=O)NCCCCCCC(=O)NC(C(=O)N5CC(O)CC5C(=O)NCc6ccc(cc6)c7scnc7C)C(C)(C)C)c8c(C)onc8C)cc1
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCN(CC4)CC(=O)NCCCCCCC(=O)NC(C(=O)N5CC(CC5C(=O)NCc6ccc(cc6)c7c(ncs7)C)O)C(C)(C)C)CCc8ccc(cc8)OCCCN(C)C
Canonical SMILES	CACTVS	3.385	CN(C)CCCOc1ccc(CCc2nc3cc(ccc3n2CCN4CCN(CC4)CC(=O)NCCCCCCC(=O)NC(C(=O)N5CC(O)CC5C(=O)NCc6ccc(cc6)c7scnc7C)C(C)(C)C)c8c(C)onc8C)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCN(CC4)CC(=O)NCCCCCCC(=O)NC(C(=O)N5CC(CC5C(=O)NCc6ccc(cc6)c7c(ncs7)C)O)C(C)(C)C)CCc8ccc(cc8)OCCCN(C)C
InChI	InChI	1.06	InChI=1S/C62H85N11O7S/c1-42-57(44(3)80-68-42)48-22-25-52-51(36-48)66-54(26-19-45-17-23-50(24-18-45)79-35-13-28-69(7)8)72(52)34-33-70-29-31-71(32-30-70)40-56(76)63-27-12-10-9-11-14-55(75)67-59(62(4,5)6)61(78)73-39-49(74)37-53(73)60(77)64-38-46-15-20-47(21-16-46)58-43(2)65-41-81-58/h15-18,20-25,36,41,49,53,59,74H,9-14,19,26-35,37-40H2,1-8H3,(H,63,76)(H,64,77)(H,67,75)
InChIKey	InChI	1.06	ITTBTKCGUXDYKB-UHFFFAOYSA-N

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