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Compound Report Overview

Compound Name: ENDOTHELIN-2, HUMAN

Compound Identifier: 700136

Mol Structure 2D: 700136

Molecular Weight: 2547

Formula: C115 H160 N26 O32 S4

Development Status: Biochemical standard

SMILES: CCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C2CSSCC(N)C(=O)NC(CO)C(=O)NC3CSSCC(NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(Cc4c[nH]c5ccccc45)NC(=O)C(CO)NC(=O)C(CO)NC3=O)C(=O)NC(C(C)C)C(=O)NC(Cc6ccc(O)cc6)C(=O)NC(Cc7ccccc7)C(=O)N2)C(=O)NC(C(C)CC)C(=O)NC(Cc8c[nH]c9ccccc89)C(=O)O

Activities CAS Curations Identifiers Literature Properties Similarities SMILES Structures Synonyms Targets

Compound Structures

>^ ISISHOST06100222102D 0 0.00000 0.00000 0^^177185 0 1 0 999 V2000^ -1.0708 -0.3792 0.0000 N 0 0 0 0 0 0 0 0 0^ -0.8625 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0^ 0.8250 0.7625 0.0000 N 0 0 0 0 0 0 0 0 0^ -1.4833 0.0625 0.0000 N 0 0 0 0 0 0 0 0 0^ 1.0542 1.4375 0.0000 N 0 0 0 0 0 0 0 0 0^ 1.0625 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0^ 0.3792 0.2208 0.0000 N 0 0 0 0 0 0 0 0 0^ -0.5000 -2.0167 0.0000 N 0 0 0 0 0 0 0 0 0^ -1.2708 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0^ -0.8625 -1.2167 0.0000 N 0 0 0 0 0 0 0 0 0^ 1.0542 1.1750 0.0000 C 0 0 0 0 0 0 0 0 0^ 0.6167 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0^ -0.6458 1.0208 0.0000 N 0 0 0 0 0 0 0 0 0^ 0.6042 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0^ 0.1292 1.9875 0.0000 N 0 0 0 0 0 0 0 0 0^ -0.9333 -1.7625 0.0000 N 0 0 0 0 0 0 0 0 0^ 1.2750 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0^ 0.8375 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0^ 1.6917 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0^ -1.6833 0.6250 0.0000 N 0 0 0 0 0 0 0 0 0^ -1.2875 1.1250 0.0000 N 0 0 0 0 0 0 0 0 0^ 0.1542 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0^ -1.2708 -0.0417 0.0000 C 0 0 2 0 0 0 0 0 0^ 0.8250 1.0375 0.0000 C 0 0 2 0 0 0 0 0 0^ -1.0958 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0^ -0.7000 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0^ 0.1292 2.2333 0.0000 C 0 0 0 0 0 0 0 0 0^ -1.1458 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0^ -0.0875 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0^ 1.2167 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0^ 1.6917 -0.9292 0.0000 N 0 0 0 0 0 0 0 0 0^ -1.4750 0.2958 0.0000 C 0 0 0 0 0 0 0 0 0^ 0.1417 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0^ 0.5375 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0^ -0.2833 -2.1375 0.0000 C 0 0 2 0 0 0 0 0 0^ -1.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0^ 1.2750 1.5708 0.0000 C 0 0 2 0 0 0 0 0 0^ 1.0625 2.2583 0.0000 C 0 0 2 0 0 0 0 0 0^ 0.6042 0.3458 0.0000 C 0 0 2 0 0 0 0 0 0^ 1.9042 -1.5792 0.0000 N 0 0 0 0 0 0 0 0 0^ -0.2833 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0^ -1.0708 -0.7375 0.0000 C 0 0 2 0 0 0 0 0 0^ -0.9125 1.1333 0.0000 C 0 0 2 0 0 0 0 0 0^ 1.0542 -2.1125 0.0000 C 0 0 0 0 0 0 0 0 0^ 0.3792 2.3833 0.0000 C 0 0 2 0 0 0 0 0 0^ 0.1792 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0^ 0.8250 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0^ -1.1458 -1.3667 0.0000 C 0 0 2 0 0 0 0 0 0^ -0.9208 -2.0375 0.0000 C 0 0 2 0 0 0 0 0 0^ -0.0875 1.8500 0.0000 C 0 0 2 0 0 0 0 0 0^ 1.0000 -0.8167 0.0000 N 0 0 0 0 0 0 0 0 0^ -0.3333 2.8833 0.0000 N 0 0 0 0 0 0 0 0 0^ 0.4167 -0.0667 0.0000 N 0 0 0 0 0 0 0 0 0^ -0.0583 -2.5042 0.0000 N 0 0 0 0 0 0 0 0 0^ 0.8292 -2.4792 0.0000 N 0 0 0 0 0 0 0 0 0^ 1.9042 -1.3292 0.0000 C 0 0 1 0 0 0 0 0 0^ 0.3875 -2.7542 0.0000 N 0 0 0 0 0 0 0 0 0^ 1.4792 -0.8125 0.0000 C 0 0 1 0 0 0 0 0 0^ 1.0542 -2.3792 0.0000 C 0 0 1 0 0 0 0 0 0^ 0.3375 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0^ -0.1375 2.6750 0.0000 C 0 0 0 0 0 0 0 0 0^ -0.0583 -2.7667 0.0000 C 0 0 1 0 0 0 0 0 0^ -0.9083 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0^ -1.6833 0.3958 0.0000 C 0 0 2 0 0 0 0 0 0^ 1.2625 -2.5167 0.0000 C 0 0 0 0 0 0 0 0 0^ -0.0625 0.2208 0.0000 C 0 0 2 0 0 0 0 0 0^ -0.4625 -3.3042 0.0000 N 0 0 0 0 0 0 0 0 0^ 0.7667 -0.9542 0.0000 C 0 0 2 0 0 0 0 0 0^ 0.6167 -2.8792 0.0000 C 0 0 1 0 0 0 0 0 0^ -1.5000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0^ 0.3792 2.6750 0.0000 C 0 0 0 0 0 0 0 0 0^ 0.1000 3.0583 0.0000 C 0 0 0 0 0 0 0 0 0^ 0.7542 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0^ 0.7667 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0^ 0.5375 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0^ -0.2625 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0^ -0.2833 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0^ -1.1208 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0^ 1.4917 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0^ -0.1458 -3.5375 0.0000 N 0 0 0 0 0 0 0 0 0^ -0.3833 -3.5417 0.0000 C 0 0 0 0 0 0 0 0 0^ -1.0875 0.4833 0.0000 S 0 0 0 0 0 0 0 0 0^ -0.2000 1.0625 0.0000 S 0 0 0 0 0 0 0 0 0^ -0.0583 -1.1250 0.0000 S 0 0 0 0 0 0 0 0 0^ -0.3208 -0.7792 0.0000 S 0 0 0 0 0 0 0 0 0^ 0.6792 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0^ -0.1875 3.1083 0.0000 C 0 0 0 0 0 0 0 0 0^ -2.0458 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0^ -0.6333 -0.7292 0.0000 O 0 0 0 0 0 0 0 0 0^ 1.4667 -1.3167 0.0000 O 0 0 0 0 0 0 0 0 0^ 1.2167 -1.2250 0.0000 O 0 0 0 0 0 0 0 0 0^ -1.4708 -0.3792 0.0000 O 0 0 0 0 0 0 0 0 0^ 1.3000 1.0333 0.0000 O 0 0 0 0 0 0 0 0 0^ 1.4875 1.9625 0.0000 O 0 0 0 0 0 0 0 0 0^ 0.3667 0.7333 0.0000 O 0 0 0 0 0 0 0 0 0^ 0.8292 2.6708 0.0000 O 0 0 0 0 0 0 0 0 0^ 0.1542 0.6208 0.0000 O 0 0 0 0 0 0 0 0 0^ -1.3958 -1.7792 0.0000 O 0 0 0 0 0 0 0 0 0^ -0.1458 2.3458 0.0000 O 0 0 0 0 0 0 0 0 0^ -0.7000 -2.4375 0.0000 O 0 0 0 0 0 0 0 0 0^ 0.2000 1.3208 0.0000 O 0 0 0 0 0 0 0 0 0^ -1.0833 0.8083 0.0000 O 0 0 0 0 0 0 0 0 0^ -1.2833 0.4208 0.0000 O 0 0 0 0 0 0 0 0 0^ -1.2833 0.6458 0.0000 O 0 0 0 0 0 0 0 0 0^ -0.0625 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0^ -1.3833 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0^ -0.4833 -2.5250 0.0000 O 0 0 0 0 0 0 0 0 0^ -1.1208 -2.1625 0.0000 C 0 0 0 0 0 0 0 0 0^ 0.8292 -1.9792 0.0000 O 0 0 0 0 0 0 0 0 0^ 0.1792 -3.1292 0.0000 O 0 0 0 0 0 0 0 0 0^ 1.0292 -2.8667 0.0000 O 0 0 0 0 0 0 0 0 0^ 0.6000 1.1875 0.0000 C 0 0 0 0 0 0 0 0 0^ -1.0875 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0^ -0.0583 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0^ -0.3208 1.9833 0.0000 C 0 0 0 0 0 0 0 0 0^ 0.5375 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0^ 0.6167 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0^ -0.0625 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0^ -1.1208 1.6708 0.0000 O 0 0 0 0 0 0 0 0 0^ 1.7167 -2.5500 0.0000 O 0 0 0 0 0 0 0 0 0^ -2.2500 0.0458 0.0000 O 0 0 0 0 0 0 0 0 0^ -1.8833 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0^ -0.2958 0.3583 0.0000 N 0 0 0 0 0 0 0 0 0^ -1.2833 -0.8542 0.0000 C 0 0 3 0 0 0 0 0 0^ 1.4792 -0.5542 0.0000 C 0 0 2 0 0 0 0 0 0^ 2.1167 -1.2042 0.0000 C 0 0 2 0 0 0 0 0 0^ -1.8833 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0^ -1.6333 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0^ 0.9917 -1.3292 0.0000 O 0 0 0 0 0 0 0 0 0^ -2.0958 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0^ -1.3000 1.3833 0.0000 O 0 0 0 0 0 0 0 0 0^ 1.4917 -2.1625 0.0000 O 0 0 0 0 0 0 0 0 0^ -2.0458 -0.2792 0.0000 O 0 0 0 0 0 0 0 0 0^ 0.8500 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0^ 1.5167 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0^ 1.3000 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0^ -1.1208 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0^ -1.8708 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0^ -1.6333 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0^ -1.3458 1.9000 0.0000 N 0 0 0 0 0 0 0 0 0^ -1.8583 -1.7917 0.0000 C 0 0 0 0 0 0 0 0 0^ -2.0958 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0^ -2.3208 -1.7917 0.0000 O 0 0 0 0 0 0 0 0 0^ 1.3000 2.6583 0.0000 O 0 0 0 0 0 0 0 0 0^ 1.7292 1.5750 0.0000 O 0 0 0 0 0 0 0 0 0^ 1.0792 0.3458 0.0000 O 0 0 0 0 0 0 0 0 0^ 1.0125 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0^ 0.2792 3.2583 0.0000 C 0 0 0 0 0 0 0 0 0^ -1.7125 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0^ -0.5500 1.8708 0.0000 C 0 0 3 0 0 0 0 0 0^ 0.8292 -3.2542 0.0000 C 0 0 3 0 0 0 0 0 0^ -0.2583 3.3833 0.0000 C 0 0 0 0 0 0 0 0 0^ 0.8667 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0^ -1.5250 1.7583 0.0000 C 0 0 0 0 0 0 0 0 0^ 2.3500 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0^ 1.6917 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0^ -1.2833 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0^ -1.4958 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0^ 2.1167 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0^ 1.2542 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0^ -1.3375 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0^ -0.8958 -2.5792 0.0000 C 0 0 0 0 0 0 0 0 0^ -1.7083 1.3708 0.0000 C 0 0 0 0 0 0 0 0 0^ -1.5250 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0^ -0.5583 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0^ 1.0542 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0^ 0.8292 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0^ -0.7708 2.0375 0.0000 C 0 0 0 0 0 0 0 0 0^ 1.9250 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0^ 2.3500 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0^ 0.2042 3.5333 0.0000 C 0 0 0 0 0 0 0 0 0^ 1.1917 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0^ -0.0708 3.5958 0.0000 C 0 0 0 0 0 0 0 0 0^ 1.1292 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0^ -1.3375 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0^ -0.8958 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0^ -1.0875 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0^ 2 42 1 0 0 0^ 24 3 1 1 0 0^ 23 4 1 1 0 0^ 5 11 1 0 0 0^ 6 17 1 0 0 0^ 39 7 1 6 0 0^ 8 26 1 0 0 0^ 9 1 1 0 0 0^ 10 2 1 0 0 0^ 11 24 1 0 0 0^ 12 18 1 0 0 0^ 43 13 1 6 0 0^ 14 3 1 0 0 0^ 50 15 1 6 0 0^ 16 28 1 0 0 0^ 17 37 1 0 0 0^ 18 38 1 0 0 0^ 19 56 1 0 0 0^ 64 20 1 6 0 0^ 70 21 1 6 0 0^ 22 7 1 0 0 0^ 23 9 1 0 0 0^ 24112 1 0 0 0^ 25 21 1 0 0 0^ 26 49 1 0 0 0^ 27 15 1 0 0 0^ 28 48 1 0 0 0^ 29 13 1 0 0 0^ 30 58 1 0 0 0^ 31 19 1 0 0 0^ 32 4 1 0 0 0^ 33 71 1 0 0 0^ 34 75 1 0 0 0^ 35 8 1 1 0 0^ 36 20 1 0 0 0^ 37 5 1 6 0 0^ 38 6 1 6 0 0^ 39 14 1 0 0 0^ 40 44 1 0 0 0^ 41 35 1 0 0 0^ 42 1 1 6 0 0^ 43 25 1 0 0 0^ 44 59 1 0 0 0^ 45 12 1 6 0 0^ 46 62 1 0 0 0^ 47 69 1 0 0 0^ 48 10 1 6 0 0^ 49 16 1 6 0 0^ 50 29 1 0 0 0^ 51 30 1 0 0 0^ 52 61 1 0 0 0^ 53 60 1 0 0 0^ 54 41 1 0 0 0^ 55 47 1 0 0 0^ 56 40 1 6 0 0^ 57 46 1 0 0 0^ 58 31 1 6 0 0^ 59 55 1 6 0 0^ 60 34 2 0 0 0^ 61 33 2 0 0 0^ 62 54 1 6 0 0^ 63 43 1 0 0 0^ 64 32 1 0 0 0^ 65 59 1 0 0 0^ 66 22 1 0 0 0^ 67 76 1 0 0 0^ 68 51 1 6 0 0^ 69 57 1 6 0 0^ 70 36 1 0 0 0^ 71 45 1 0 0 0^ 72 33 1 0 0 0^ 73 34 1 0 0 0^ 74 68 1 0 0 0^ 75 68 1 0 0 0^ 76 77 1 0 0 0^ 77 62 1 0 0 0^ 78 63 1 0 0 0^ 79 65 1 0 0 0^ 80105 1 0 0 0^ 81 67 2 0 0 0^ 82113 1 0 0 0^ 83 82 1 0 0 0^ 84114 1 0 0 0^ 85 84 1 0 0 0^ 86 73 2 0 0 0^ 87 72 2 0 0 0^ 88127 1 0 0 0^ 89 2 2 0 0 0^ 90 19 2 0 0 0^ 91 30 2 0 0 0^ 92 9 2 0 0 0^ 93 11 2 0 0 0^ 94 17 2 0 0 0^ 95 14 2 0 0 0^ 96 18 2 0 0 0^ 97 22 2 0 0 0^ 98 28 2 0 0 0^ 99 27 2 0 0 0^100 26 2 0 0 0^101 29 2 0 0 0^102 25 2 0 0 0^103 32 2 0 0 0^104 36 2 0 0 0^105 76 2 0 0 0^106 48 1 0 0 0^107 41 2 0 0 0^108 49 1 0 0 0^109 44 2 0 0 0^110 46 2 0 0 0^111 47 2 0 0 0^112 83 1 0 0 0^113 23 1 0 0 0^114 35 1 0 0 0^115 50 1 0 0 0^116 74 2 0 0 0^117 69 1 0 0 0^118 85 1 0 0 0^119 78 2 0 0 0^120 79 2 0 0 0^121 88 2 0 0 0^122 64 1 0 0 0^ 66123 1 6 0 0^124 42 1 0 0 0^125 58 1 0 0 0^126 56 1 0 0 0^127122 1 0 0 0^128106 1 0 0 0^129 74 1 0 0 0^130141 1 0 0 0^131 78 1 0 0 0^132 79 1 0 0 0^133 88 1 0 0 0^134 39 1 0 0 0^135 37 1 0 0 0^136 38 1 0 0 0^137108 1 0 0 0^138128 2 0 0 0^139128 1 0 0 0^140154 1 0 0 0^141139 2 0 0 0^142138 1 0 0 0^143130 1 0 0 0^144136 1 0 0 0^145135 1 0 0 0^146134 1 0 0 0^147 73 1 0 0 0^148 72 1 0 0 0^149 70 1 0 0 0^150115 1 0 0 0^151117 1 0 0 0^152 87 1 0 0 0^153 86 1 0 0 0^154164 1 0 0 0^155126 1 0 0 0^156125 1 0 0 0^157124 1 0 0 0^158124 1 0 0 0^126159 1 1 0 0^125160 1 1 0 0^161137 2 0 0 0^162137 1 0 0 0^163149 1 0 0 0^164163 1 0 0 0^165150 1 0 0 0^166151 1 0 0 0^167151 1 0 0 0^168150 1 0 0 0^169156 1 0 0 0^170155 1 0 0 0^171148 2 0 0 0^172147 2 0 0 0^173171 1 0 0 0^174172 1 0 0 0^175161 1 0 0 0^176162 2 0 0 0^177176 1 0 0 0^142130 2 0 0 0^175177 2 0 0 0^ 66118 1 0 0 0^ 45 27 1 0 0 0^ 80 81 1 0 0 0^ 87 52 1 0 0 0^152173 2 0 0 0^ 86 53 1 0 0 0^153174 2 0 0 0^M END^^

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