Big endothelin-3 (22-41) amide (human)

Structural Information

Molecular Formula

C₁₀₂H₁₅₆N₃₀O₃₁

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)N

InChI

InChI=1S/C102H156N30O31/c1-9-51(6)79(106)97(160)126-68(44-75(105)141)92(155)130-82(53(8)136)100(163)132-38-16-21-71(132)95(158)121-62(32-34-78(144)145)86(149)120-61(31-33-73(103)139)87(150)129-81(52(7)135)98(161)128-80(50(4)5)99(162)131-37-15-22-72(131)96(159)125-64(41-55-23-27-57(137)28-24-55)85(148)115-45-76(142)116-63(39-49(2)3)88(151)127-70(48-134)94(157)124-67(43-74(104)140)91(154)122-66(42-56-25-29-58(138)30-26-56)90(153)119-60(20-14-36-113-102(110)111)84(147)114-46-77(143)117-69(47-133)93(156)123-65(40-54-17-11-10-12-18-54)89(152)118-59(83(107)146)19-13-35-112-101(108)109/h10-12,17-18,23-30,49-53,59-72,79-82,133-138H,9,13-16,19-22,31-48,106H2,1-8H3,(H2,103,139)(H2,104,140)(H2,105,141)(H2,107,146)(H,114,147)(H,115,148)(H,116,142)(H,117,143)(H,118,152)(H,119,153)(H,120,149)(H,121,158)(H,122,154)(H,123,156)(H,124,157)(H,125,159)(H,126,160)(H,127,151)(H,128,161)(H,129,150)(H,130,155)(H,144,145)(H4,108,109,112)(H4,110,111,113)/t51-,52+,53+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,79-,80-,81-,82-/m0/s1

InChIKey

QPJAXAGEWPXNDK-GUIBJIPFSA-N

Compound name

(4S)-5-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-1-[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

Related CIDs

• CID 131636717