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C 0 0 0 0 0 0 0 0 0 0 0 0 3.6592 -4.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5735 -4.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0560 3.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6794 3.9810 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9555 -3.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2867 4.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3068 -5.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3777 -1.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5735 -5.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6592 -5.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 4.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4931 -2.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5386 4.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9047 5.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8000 -2.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2973 -4.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6592 -2.2317 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3228 -6.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1819 5.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1111 4.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9958 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0 0 0 0 4.6244 -7.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1070 -0.5830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6901 -6.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5079 -1.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4287 -7.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9820 2.8550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1577 2.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5439 2.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4687 1.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5048 2.2318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8307 -1.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1070 0.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5344 -0.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3292 2.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2233 1.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4487 6.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8307 1.4878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2583 -1.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8519 1.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1070 1.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2318 -0.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1070 2.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5344 1.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4032 3.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4032 3.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6858 -1.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2412 -0.3217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5682 -2.3323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2318 -5.2275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1915 4.2222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6285 -6.4741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2814 5.8106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1016 -3.3174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3577 -3.2974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5640 3.1968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9355 -7.2180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7958 3.8402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9408 -0.7439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5841 7.1778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0656 -0.7238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7662 3.7397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9217 4.0413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2730 0.4021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5545 6.7556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9915 7.4392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9821 -0.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0720 5.4085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6741 0.5025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7894 0.5025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3979 -0.7439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0921 2.9957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9969 2.9757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6794 4.9059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2371 4.1418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4096 -0.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8519 -0.8444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1282 -2.0910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 49 2 0 0 0 0 2 50 2 0 0 0 0 3 51 2 0 0 0 0 4 52 2 0 0 0 0 5 57 2 0 0 0 0 6 65 2 0 0 0 0 7 67 2 0 0 0 0 8 90 2 0 0 0 0 9 97 2 0 0 0 0 10110 2 0 0 0 0 11115 2 0 0 0 0 12126 2 0 0 0 0 13 40 1 0 0 0 0 13 45 1 0 0 0 0 13 51 1 0 0 0 0 14 41 1 0 0 0 0 14 47 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 54 15 1 6 0 0 0 15130 1 0 0 0 0 48 16 1 6 0 0 0 16 57 1 0 0 0 0 16131 1 0 0 0 0 17 52 1 0 0 0 0 59 17 1 6 0 0 0 17132 1 0 0 0 0 53 18 1 1 0 0 0 18 65 1 0 0 0 0 18133 1 0 0 0 0 19 69 1 0 0 0 0 19 71 1 0 0 0 0 19134 1 0 0 0 0 20 73 1 0 0 0 0 20 76 1 0 0 0 0 20135 1 0 0 0 0 21 67 1 0 0 0 0 79 21 1 1 0 0 0 21136 1 0 0 0 0 22 74 1 0 0 0 0 22 77 1 0 0 0 0 22137 1 0 0 0 0 66 23 1 1 0 0 0 23 90 1 0 0 0 0 23138 1 0 0 0 0 24 83 1 0 0 0 0 24 86 1 0 0 0 0 24139 1 0 0 0 0 88 25 1 6 0 0 0 25110 1 0 0 0 0 25140 1 0 0 0 0 26 97 1 0 0 0 0 105 26 1 6 0 0 0 26141 1 0 0 0 0 27 96 1 0 0 0 0 27119 1 0 0 0 0 27142 1 0 0 0 0 28107 1 0 0 0 0 28124 1 0 0 0 0 28143 1 0 0 0 0 109 29 1 6 0 0 0 29144 1 0 0 0 0 29145 1 0 0 0 0 30115 1 0 0 0 0 120 30 1 1 0 0 0 30146 1 0 0 0 0 31119 1 0 0 0 0 31147 1 0 0 0 0 31148 1 0 0 0 0 32121 1 0 0 0 0 32129 1 0 0 0 0 32149 1 0 0 0 0 33119 2 0 0 0 0 33150 1 0 0 0 0 34124 1 0 0 0 0 34151 1 0 0 0 0 34152 1 0 0 0 0 35124 2 0 0 0 0 35153 1 0 0 0 0 36126 1 0 0 0 0 36154 1 0 0 0 0 36155 1 0 0 0 0 37128 1 0 0 0 0 37156 1 0 0 0 0 37157 1 0 0 0 0 38129 1 0 0 0 0 38158 1 0 0 0 0 38159 1 0 0 0 0 39129 2 0 0 0 0 39160 1 0 0 0 0 40 42 1 0 0 0 0 40 50 1 1 0 0 0 41 43 1 0 0 0 0 41 52 1 6 0 0 0 42 44 1 0 0 0 0 43 46 1 0 0 0 0 44 45 1 0 0 0 0 46 47 1 0 0 0 0 48 49 1 0 0 0 0 48 55 1 0 0 0 0 51 53 1 0 0 0 0 53 56 1 0 0 0 0 54 57 1 0 0 0 0 54 58 1 0 0 0 0 55 60 1 0 0 0 0 56 61 1 0 0 0 0 58 62 1 0 0 0 0 59 63 1 0 0 0 0 59 67 1 0 0 0 0 60 64 1 0 0 0 0 60 69 2 0 0 0 0 61 68 1 0 0 0 0 61 73 2 0 0 0 0 62 70 1 0 0 0 0 62 74 2 0 0 0 0 63 72 1 0 0 0 0 64 71 1 0 0 0 0 64 78 2 0 0 0 0 65 66 1 0 0 0 0 66 75 1 0 0 0 0 68 76 1 0 0 0 0 68 82 2 0 0 0 0 70 77 1 0 0 0 0 70 85 2 0 0 0 0 71 84 2 0 0 0 0 72 80 1 0 0 0 0 72 83 2 0 0 0 0 75 81 1 0 0 0 0 76 89 2 0 0 0 0 77 92 2 0 0 0 0 78 91 1 0 0 0 0 79 87 1 0 0 0 0 79 97 1 0 0 0 0 80 86 1 0 0 0 0 80 98 2 0 0 0 0 81 96 1 0 0 0 0 82 95 1 0 0 0 0 84 93 1 0 0 0 0 85 99 1 0 0 0 0 86104 2 0 0 0 0 87101 1 0 0 0 0 88 90 1 0 0 0 0 88 94 1 0 0 0 0 89100 1 0 0 0 0 91 93 2 0 0 0 0 92102 1 0 0 0 0 94103 1 0 0 0 0 95100 2 0 0 0 0 98106 1 0 0 0 0 99102 2 0 0 0 0 101107 1 0 0 0 0 103111 1 0 0 0 0 103112 1 0 0 0 0 104108 1 0 0 0 0 105114 1 0 0 0 0 105115 1 0 0 0 0 106108 2 0 0 0 0 109110 1 0 0 0 0 109113 1 0 0 0 0 113117 1 0 0 0 0 113118 1 1 0 0 0 114116 1 0 0 0 0 116121 1 0 0 0 0 117122 1 0 0 0 0 120123 1 0 0 0 0 120126 1 0 0 0 0 123125 1 0 0 0 0 125127 1 0 0 0 0 127128 1 0 0 0 0 M END > DB06610 > drugbank > [H]N=C(N([H])[H])N([H])CCC[C@H](N([H])C(=O)[C@H](CCCN([H])C(=N[H])N([H])[H])N([H])C(=O)[C@H](CC1=CN([H])C2=CC=CC=C12)N([H])C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN([H])C2=CC=CC=C12)N([H])C(=O)[C@H](CC1=CN([H])C2=CC=CC=C12)N([H])C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN([H])C2=CC=CC=C12)N([H])C(=O)[C@H](CCCN([H])C(=N[H])N([H])[H])N([H])C(=O)[C@H](CC(C)C)N([H])C(=O)[C@@H](N([H])[H])[C@@H](C)CC)C(=O)N([H])[C@@H](CCCCN([H])[H])C(=O)N([H])[H] > InChI=1S/C90H127N27O12/c1-5-51(4)75(92)85(127)113-68(41-50(2)3)80(122)109-67(32-18-38-102-90(98)99)79(121)114-71(44-54-48-105-62-27-12-8-23-58(54)62)86(128)116-39-19-34-74(116)84(126)112-70(43-53-47-104-61-26-11-7-22-57(53)61)82(124)115-72(45-55-49-106-63-28-13-9-24-59(55)63)87(129)117-40-20-33-73(117)83(125)111-69(42-52-46-103-60-25-10-6-21-56(52)60)81(123)110-66(31-17-37-101-89(96)97)78(120)108-65(30-16-36-100-88(94)95)77(119)107-64(76(93)118)29-14-15-35-91/h6-13,21-28,46-51,64-75,103-106H,5,14-20,29-45,91-92H2,1-4H3,(H2,93,118)(H,107,119)(H,108,120)(H,109,122)(H,110,123)(H,111,125)(H,112,126)(H,113,127)(H,114,121)(H,115,124)(H4,94,95,100)(H4,96,97,101)(H4,98,99,102)/t51-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m0/s1 > MVPAMLBUDIFYGK-BHDRXCTLSA-N > C90H127N27O12 > 1779.183 > 1778.015752637 > 23 > 256 > 188.05519994863397 > 0 > 25 > 0 > 0 > (2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-3-(1H-indol-3-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-(1H-indol-3-yl)propanamido]-3-(1H-indol-3-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-(1H-indol-3-yl)propanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]hexanamide > 1.72 > 0.0018747413333375373 > -5.21 > 1 > 10 > 5 > 12.380092936740594 > 646.5099999999998 > 515.6509 > 49 > 0 > 1.11e-02 g/l > (2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-3-(1H-indol-3-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-(1H-indol-3-yl)propanamido]-3-(1H-indol-3-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-(1H-indol-3-yl)propanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]hexanamide > 0 > DB06610 > DB06574 > investigational > Omiganan > Omiganan $$$$