1-(L-2-Aminobutanoic Acid)-3-L-Isoleucine-4-(2-Mercapto-L-Tryptophan)-alpha-Amanitin De-S-Oxide
[CAS# 129274-06-2]

Identification

• Name: 1-(L-2-Aminobutanoic Acid)-3-L-Isoleucine-4-(2-Mercapto-L-Tryptophan)-alpha-Amanitin De-S-Oxide
• Synonyms: 1-S-Deoxo-Abu-3-Ile-Amaninamide; Amaninamide, S-Deoxo-Abu(1)-Ile(3)-; Amaninamide, S-Deoxo-Alpha-Aminobutyryl Acid(1)-Isoleucine(3)-
• Molecular Formula: C₃₉H₅₅N₉O₉S
• Molecular Weight: 825.98
• CAS Registry Number: 129274-06-2
• SMILES: [C@@H]15N(C(=O)[C@@H](NC(=O)[C@H]2NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)C(NC(=O)[C@@H](NC1=O)[C@H](CC)C)CC3=C(SC2)[NH]C4=CC=CC=C34)[C@H](CC)C)CC)C[C@H](O)C5
• InChI: 1S/C39H55N9O9S/c1-6-19(4)31-36(55)41-15-29(50)42-27-18-58-38-23(22-11-9-10-12-25(22)45-38)14-26(33(52)40-16-30(51)46-31)44-37(56)32(20(5)7-2)47-35(54)28-13-21(49)17-48(28)39(57)24(8-3)43-34(27)53/h9-12,19-21,24,26-28,31-32,45,49H,6-8,13-18H2,1-5H3,(H,40,52)(H,41,55)(H,42,50)(H,43,53)(H,44,56)(H,46,51)(H,47,54)/t19-,20-,21+,24-,26?,27-,28-,31-,32-/m0/s1
• InChIKey: OMOWRDIQAIEEMH-HFIVCSRHSA-N