4-ala-endothelin-1

Structural Information

Molecular Formula

C₁₀₉H₁₆₃N₂₅O₃₂S

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)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3C=NC=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)OC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)N)N

InChI

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

Compound name

(3S)-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]oxy-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4H-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-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]oxy-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid

Related CIDs

• CID 16131131