Acetyl-(ala11.15)-endothelin-1 (6-21)

Structural Information

Molecular Formula

C₉₆H₁₄₀N₂₀O₂₅S

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@H](C)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)C

InChI

InChI=1S/C96H140N20O25S/c1-15-52(9)79(94(138)113-74(96(140)141)42-59-46-99-63-27-21-20-26-62(59)63)116-95(139)80(53(10)16-2)115-92(136)73(45-77(123)124)111-88(132)68(39-50(5)6)108-90(134)71(43-60-47-98-48-100-60)107-81(125)54(11)102-86(130)69(40-57-24-18-17-19-25-57)109-89(133)70(41-58-29-31-61(118)32-30-58)112-93(137)78(51(7)8)114-82(126)55(12)101-83(127)65(33-34-75(119)120)105-84(128)64(28-22-23-36-97)104-91(135)72(44-76(121)122)110-85(129)66(35-37-142-14)106-87(131)67(38-49(3)4)103-56(13)117/h17-21,24-27,29-32,46-55,64-74,78-80,99,118H,15-16,22-23,28,33-45,97H2,1-14H3,(H,98,100)(H,101,127)(H,102,130)(H,103,117)(H,104,135)(H,105,128)(H,106,131)(H,107,125)(H,108,134)(H,109,133)(H,110,129)(H,111,132)(H,112,137)(H,113,138)(H,114,126)(H,115,136)(H,116,139)(H,119,120)(H,121,122)(H,123,124)(H,140,141)/t52-,53-,54-,55-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,78-,79-,80-/m0/s1

InChIKey

AYJUXFCWNAVJLN-FHOIYVHLSA-N

Compound name

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-6-aminohexanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16178853