Mrv2304 07102321002D 99104 0 0 1 0 999 V2000 2.0133 -8.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2682 -7.2796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7162 -6.6665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0752 -7.1081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6272 -7.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3723 -8.5058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3301 -6.3235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7781 -5.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9711 -5.8819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0330 -4.9258 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2261 -5.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -4.4842 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9290 -3.6996 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7359 -3.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9909 -2.7434 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1839 -2.5719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6319 -3.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6319 -4.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8249 -3.0135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5700 -2.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2370 -2.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7890 -2.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5960 -2.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8510 -1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4920 -1.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2729 -3.6266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5341 -3.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2015 -2.9701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0861 -4.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8931 -3.8966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5186 -3.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9679 -2.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7918 -2.5128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6202 -1.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2333 -1.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0180 -1.4087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0618 -0.3468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5268 -2.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2187 -2.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1756 -3.4114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9825 -3.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5346 -3.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3415 -3.6815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2796 -4.6376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5501 -4.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1008 -4.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2769 -4.7953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4484 -5.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2331 -5.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4046 -6.6641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8462 -5.3051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5418 -5.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8499 -4.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7978 -2.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3499 -3.1850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0528 -1.7873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8598 -1.6157 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3077 -1.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5008 -1.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2458 -1.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4388 -2.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8868 -1.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0798 -1.6888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -0.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9487 -0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1147 -0.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5627 -0.2180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9217 -0.6596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4737 -1.2727 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2807 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5356 -0.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0507 0.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5356 1.0183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3202 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0347 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7492 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7492 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0347 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3202 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2188 -2.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4118 -2.2288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7708 -2.6704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5159 -3.4550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0679 -4.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8749 -3.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1298 -3.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9368 -2.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4888 -3.5535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7089 -3.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1569 -3.0135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4539 -4.4112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6470 -4.5827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1990 -5.1958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9441 -5.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0060 -5.0243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3920 -5.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4783 -6.1878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5851 -5.5389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 6 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 8 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 6 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 17 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 19 27 1 6 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 34 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 41 46 1 0 0 0 0 46 47 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 50 52 2 0 0 0 0 48 53 1 0 0 0 0 53 54 1 0 0 0 0 31 54 1 0 0 0 0 15 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 58 57 1 1 0 0 0 58 59 1 6 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 65 66 2 0 0 0 0 60 66 1 0 0 0 0 58 67 1 0 0 0 0 67 68 2 0 0 0 0 67 69 1 0 0 0 0 70 69 1 0 0 0 0 70 71 1 6 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 76 77 1 0 0 0 0 77 78 2 0 0 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 72 80 1 0 0 0 0 75 80 1 0 0 0 0 70 81 1 0 0 0 0 81 82 2 0 0 0 0 81 83 1 0 0 0 0 84 83 1 0 0 0 0 84 85 1 1 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 84 90 1 0 0 0 0 90 91 2 0 0 0 0 90 92 1 0 0 0 0 93 92 1 1 0 0 0 93 94 1 6 0 0 0 94 95 1 0 0 0 0 94 96 1 6 0 0 0 93 97 1 0 0 0 0 97 98 2 0 0 0 0 97 99 1 0 0 0 0 10 99 1 6 0 0 0 M END > DB17969 > drugbank > C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)CN2CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC2)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC2=CNC3=CC=CC=C23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1 > InChI=1S/C65H92N14O18S2/c1-39(81)51(36-80)72-64(96)53-38-99-98-37-52(73-60(92)48(28-41-10-4-3-5-11-41)68-54(84)32-76-20-22-77(33-55(85)86)24-26-79(35-57(89)90)27-25-78(23-21-76)34-56(87)88)63(95)70-49(29-42-15-17-44(83)18-16-42)61(93)71-50(30-43-31-67-46-13-7-6-12-45(43)46)62(94)69-47(14-8-9-19-66)59(91)75-58(40(2)82)65(97)74-53/h3-7,10-13,15-18,31,39-40,47-53,58,67,80-83H,8-9,14,19-30,32-38,66H2,1-2H3,(H,68,84)(H,69,94)(H,70,95)(H,71,93)(H,72,96)(H,73,92)(H,74,97)(H,75,91)(H,85,86)(H,87,88)(H,89,90)/t39-,40-,47+,48-,49+,50-,51-,52+,53+,58+/m1/s1 > RZHKDBRREKOZEW-UHVHPHPQSA-N > C65H92N14O18S2 > 1421.65 > 1420.615544526 > 23 > 191 > 12.586829757558654 > 145.40958199180403 > 0 > 17 > 0 > 0 > 2-[4-({[(1R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl}-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-[(1H-indol-3-yl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetic acid > -9.07836057597304 > 1 > -2 > 6 > -2 > 4.34691259119923 > 1.9788153312886914 > 10.205729081712887 > 480.3899999999999 > 364.9654000000001 > 26 > 0 > edotreotide > 0 > DB17969 > investigational > Edotreotide > Dotatoc; L-cysteinamide, n-((4,7,10-tris(carboxymetnyl)-1,4,7,10-tetraazacyclodec-1-yl)acetyl)-d-phenylalanyl-l-cysteinyl-l-tyrosyl-d-tryptophyl-l-lysyl-l-threonyl-n-((1r,2r)-2-hydroxy-1-(hydroxymethyl)propyl)-, cyclic(2->7)-disulfide; N-((4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacycoldodec-1-yl)acetyl-d-phenylalanyl-l-cysteinyl-l-tyrosyl-d-tryprophyl-l-lysyl-l-threonyl-n-((1r,2r)-2-hydroxy-1-(hydroxymethyl)propyl)-l-cysteinamide cyclic (2->7)-disulfide $$$$