Endothelin-2, human

Structural Information

Molecular Formula

C₁₁₅H₁₆₀N₂₆O₃₂S₄

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]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H]5CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4)CC6=CC=CC=C6)CC7=CC=C(C=C7)O)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC5=O)CO)CO)CC8=CNC9=CC=CC=C98)CC(C)C)CC(=O)O)CCCCN)CCC(=O)O)CO)N

InChI

InChI=1S/C115H160N26O32S4/c1-11-59(9)93(113(170)132-82(115(172)173)41-64-46-120-71-27-19-17-25-68(64)71)141-114(171)94(60(10)12-2)140-105(162)81(44-91(150)151)130-99(156)75(37-57(5)6)125-103(160)79(42-65-47-118-55-121-65)128-109(166)86-52-175-174-51-69(117)95(152)133-83(48-142)108(165)138-87-53-176-177-54-88(111(168)139-92(58(7)8)112(169)131-77(39-62-29-31-66(145)32-30-62)100(157)126-76(101(158)137-86)38-61-22-14-13-15-23-61)136-97(154)73(33-34-89(146)147)123-96(153)72(28-20-21-35-116)122-104(161)80(43-90(148)149)129-98(155)74(36-56(3)4)124-102(159)78(40-63-45-119-70-26-18-16-24-67(63)70)127-106(163)84(49-143)134-107(164)85(50-144)135-110(87)167/h13-19,22-27,29-32,45-47,55-60,69,72-88,92-94,119-120,142-145H,11-12,20-21,28,33-44,48-54,116-117H2,1-10H3,(H,118,121)(H,122,161)(H,123,153)(H,124,159)(H,125,160)(H,126,157)(H,127,163)(H,128,166)(H,129,155)(H,130,156)(H,131,169)(H,132,170)(H,133,152)(H,134,164)(H,135,167)(H,136,154)(H,137,158)(H,138,165)(H,139,168)(H,140,162)(H,141,171)(H,146,147)(H,148,149)(H,150,151)(H,172,173)/t59-,60-,69-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,92-,93-,94-/m0/s1

InChIKey

MLFJHYIHIKEBTQ-IYRKOGFYSA-N

Compound name

(3S)-3-[[(2S)-2-[[(2S)-2-[[(1R,4S,7S,10S,13S,16S,19S,22S,25R,28S,31R,36R,39S,42S,45S)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-13-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(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]-4-oxobutanoic acid

Related CIDs

• CID 16133808
• CID 138107514