Mrv1652303102016492D 116121 0 0 1 0 999 V2000 2.3806 -8.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2049 -8.6052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6466 -7.9084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5874 -9.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1456 -10.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4117 -9.3703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8534 -8.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6778 -8.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0603 -9.4387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1195 -8.0110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9438 -8.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0442 -7.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2747 -6.4342 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6292 -5.6892 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0987 -5.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6709 -4.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3310 -3.9217 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0620 -3.5391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8449 -3.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6484 -2.4776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6593 -3.1475 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5940 -2.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2735 -1.8572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4843 -3.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2986 -3.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4969 -2.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0808 -3.5439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8108 -3.9282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4697 -4.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0176 -3.8077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0405 -5.0203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.6802 -4.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4512 -4.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0910 -4.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8620 -4.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9934 -5.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3537 -5.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5826 -5.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5084 -5.6998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8612 -6.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6329 -6.1540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0898 -7.2383 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.1882 -8.0574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1541 -8.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9729 -8.9821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9881 -9.6898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.7802 -9.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9767 -10.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7689 -10.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9653 -11.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7575 -11.9838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6946 -10.4609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2812 -11.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9596 -11.6443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7587 -11.8133 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.3531 -12.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1457 -12.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4267 -11.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2513 -11.4088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4799 -12.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2219 -12.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2807 -13.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5974 -13.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8554 -13.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7966 -12.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1405 -12.3596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4427 -12.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8252 -13.5307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6834 -13.1222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9437 -13.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3959 -14.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6562 -15.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1084 -15.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3002 -15.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0399 -14.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5878 -14.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8821 -13.3187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0597 -13.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0587 -14.2091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2375 -13.3167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1041 -14.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3324 -14.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1991 -15.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4274 -15.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7889 -15.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9223 -14.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6940 -13.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4367 -13.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6780 -12.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2938 -13.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9813 -12.3523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4849 -13.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6660 -12.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3435 -12.1514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1697 -13.5698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3644 -11.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8434 -11.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1639 -11.6327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4317 -10.4498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6860 -10.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0076 -10.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2618 -10.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5834 -10.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8376 -10.5693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1401 -9.6781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9761 -8.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1569 -8.9680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8983 -7.0742 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.1605 -6.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4447 -7.6924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4051 -2.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9102 -2.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2242 -2.6868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8909 -3.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2752 -2.4938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0666 -3.2561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 1 0 0 0 11 12 1 0 0 0 0 11106 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17114 1 1 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 1 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27111 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 1 0 0 0 31 39 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 38 2 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42108 1 1 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 1 0 0 0 46 52 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 55 56 1 1 0 0 0 55 66 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 57 65 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 65 2 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 67 69 1 0 0 0 0 69 70 1 1 0 0 0 69 77 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 71 76 2 0 0 0 0 72 73 2 0 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 75 76 1 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 80 81 1 1 0 0 0 80 88 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 82 87 2 0 0 0 0 83 84 2 0 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 86 87 1 0 0 0 0 88 89 1 0 0 0 0 89 90 2 0 0 0 0 89 91 1 0 0 0 0 91 92 1 1 0 0 0 91 96 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 93 95 2 0 0 0 0 96 97 1 0 0 0 0 97 98 2 0 0 0 0 97 99 1 0 0 0 0 99100 1 1 0 0 0 99105 1 0 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 103104 1 0 0 0 0 105106 1 0 0 0 0 106107 2 0 0 0 0 108109 1 6 0 0 0 108110 1 0 0 0 0 111112 1 0 0 0 0 111113 1 0 0 0 0 114115 1 0 0 0 0 114116 2 0 0 0 0 M END > BMDB0096018 > bmdb > C[C@H](O)[C@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)C(CSSCC[C@H](NC(=O)[C@@H](CO)NC(=O)C(NC(=O)[C@@H](CC2=CC=CC=C2)NC1=O)C(C)O)C(O)=O)NC(=O)CNC(=O)[C@@H](C)N > InChI=1S/C77H106N18O19S2/c1-42(80)65(101)83-39-62(100)84-60-41-116-115-32-29-53(77(113)114)87-73(109)59(40-96)93-76(112)64(44(3)98)95-72(108)56(35-47-23-11-6-12-24-47)92-75(111)63(43(2)97)94-67(103)52(28-16-18-31-79)85-70(106)57(36-48-38-82-50-26-14-13-25-49(48)50)90-69(105)55(34-46-21-9-5-10-22-46)88-68(104)54(33-45-19-7-4-8-20-45)89-71(107)58(37-61(81)99)91-66(102)51(86-74(60)110)27-15-17-30-78/h4-14,19-26,38,42-44,51-60,63-64,82,96-98H,15-18,27-37,39-41,78-80H2,1-3H3,(H2,81,99)(H,83,101)(H,84,100)(H,85,106)(H,86,110)(H,87,109)(H,88,104)(H,89,107)(H,90,105)(H,91,102)(H,92,111)(H,93,112)(H,94,103)(H,95,108)(H,113,114)/t42-,43+,44?,51-,52-,53+,54-,55-,56-,57-,58-,59-,60?,63-,64?/m1/s1 > KTEPWBJBSMMZIC-LJTSQLRWSA-N > C77H106N18O19S2 > 1651.905 > 1650.73230468 > 22 > 222 > 168.82193981102392 > 0 > 22 > 0 > 0 > (5S,8R,14R,17R,20R,23R,26R,29R,32R,35R)-20,35-bis(4-aminobutyl)-38-{2-[(2R)-2-aminopropanamido]acetamido}-14,26,29-tribenzyl-32-(carbamoylmethyl)-11-(1-hydroxyethyl)-17-[(1S)-1-hydroxyethyl]-8-(hydroxymethyl)-23-[(1H-indol-3-yl)methyl]-7,10,13,16,19,22,25,28,31,34,37-undecaoxo-1,2-dithia-6,9,12,15,18,21,24,27,30,33,36-undecaazacyclononatriacontane-5-carboxylic acid > -1.81 > -7.944072403972267 > -4.91 > 1 > 6 > 2 > 11.455930509384988 > 3.0124599583263905 > 10.469825208737547 > 613.2299999999999 > 425.01500000000016 > 26 > 0 > 2.05e-02 g/l > (5S,8R,14R,17R,20R,23R,26R,29R,32R,35R)-20,35-bis(4-aminobutyl)-38-{2-[(2R)-2-aminopropanamido]acetamido}-14,26,29-tribenzyl-32-(carbamoylmethyl)-11-(1-hydroxyethyl)-17-[(1S)-1-hydroxyethyl]-8-(hydroxymethyl)-23-(1H-indol-3-ylmethyl)-7,10,13,16,19,22,25,28,31,34,37-undecaoxo-1,2-dithia-6,9,12,15,18,21,24,27,30,33,36-undecaazacyclononatriacontane-5-carboxylic acid > 0 > BMDB0096018 > Somatostatin $$$$