L-Alanyl-L-Seryl-L-Alanyl-L-Seryl-L-Seryl-L-Leucyl-L-Methionyl-L-alpha-Aspartyl-L-Lysyl-L-alpha-Glutamyl-L-Alanyl-L-Valyl-L-Tyrosyl-L-Phenylalanyl-L-Alanyl-L-Histidyl-L-Leucyl-L-alpha-Aspartyl-L-Isoleucyl-L-Isoleucyl-L-Tryptophan
[CAS# 121204-87-3]

Identification

• Classification: Biochemical >> Amino acids and their derivatives >> Alanine derivatives
• Name: L-Alanyl-L-Seryl-L-Alanyl-L-Seryl-L-Seryl-L-Leucyl-L-Methionyl-L-alpha-Aspartyl-L-Lysyl-L-alpha-Glutamyl-L-Alanyl-L-Valyl-L-Tyrosyl-L-Phenylalanyl-L-Alanyl-L-Histidyl-L-Leucyl-L-alpha-Aspartyl-L-Isoleucyl-L-Isoleucyl-L-Tryptophan
• Synonyms: 1,3,11,15-Ala-Endothelin-1; 1,3,11,15-Alanine-Endothelin 1; 4-Ala-Endothelin-1
• Molecular Formula: C₁₀₉H₁₆₃N₂₅O₃₂S
• Molecular Weight: 2367.70
• CAS Registry Number: 121204-87-3
• SMILES: [C@H](C(=O)OC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](N)CCSC)=O)CC(=O)O)=O)CCCCN)=O)CCC(=O)OC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](N)C)=O)CO)=O)C)=O)CO)=O)CO)=O)CC(C)C)=O)=O)C)=O)C(C)C)=O)CC1=CC=C(O)C=C1)=O)CC2=CC=CC=C2)=O)C)=O)CC3C=NC=N3)=O)CC(C)C)=O)CC(=O)O)=O)(NC([C@@H](NC([C@@H](N)[C@H](CC)C)=O)[C@H](CC)C)=O)CC4=C[NH]C5=CC=CC=C45
• InChI: 1S/C109H163N25O32S/c1-16-56(9)86(113)104(159)134-88(57(10)17-2)106(161)129-78(43-64-47-115-69-28-22-21-27-67(64)69)108(163)166-109(164)79(46-84(141)142)128-97(152)72(39-53(3)4)124-99(154)75(44-65-48-114-52-116-65)122-90(145)59(12)118-96(151)73(41-62-25-19-18-20-26-62)125-98(153)74(42-63-30-32-66(138)33-31-63)126-105(160)87(55(7)8)133-92(147)61(14)117-94(149)71(121-95(150)70(29-23-24-37-110)120-100(155)76(45-83(139)140)123-93(148)68(112)36-38-167-15)34-35-85(143)165-107(162)77(40-54(5)6)127-102(157)82(51-137)132-103(158)81(50-136)131-91(146)60(13)119-101(156)80(49-135)130-89(144)58(11)111/h18-22,25-28,30-33,47-48,52-61,65,68,70-82,86-88,115,135-138H,16-17,23-24,29,34-46,49-51,110-113H2,1-15H3,(H,117,149)(H,118,151)(H,119,156)(H,120,155)(H,121,150)(H,122,145)(H,123,148)(H,124,154)(H,125,153)(H,126,160)(H,127,157)(H,128,152)(H,129,161)(H,130,144)(H,131,146)(H,132,158)(H,133,147)(H,134,159)(H,139,140)(H,141,142)/t56-,57-,58-,59-,60-,61-,65?,68-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,86-,87-,88-/m0/s1
• InChIKey: KIYSPBOGUDIMPC-SCGUGKIPSA-N