Showing metabocard for Setmelanotide (HMDB0304856)
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Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2021-09-24 20:06:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2021-09-24 20:06:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0304856 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Setmelanotide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Setmelanotide belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on Setmelanotide. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0304856 (Setmelanotide)Mrv1652310201622402D 78 82 0 0 1 0 999 V2000 5.2019 -1.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4202 -1.1698 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4042 -0.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7276 0.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1838 -0.0749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6815 -0.7328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5598 -0.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6480 -0.1215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8298 -1.7213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6400 -1.8772 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9100 -2.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3699 -3.2804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7201 -2.8127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9902 -3.5923 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8003 -3.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3404 -3.1245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0704 -4.5277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5303 -5.1514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7201 -4.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4501 -4.2159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1801 -5.6191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3699 -5.4632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0999 -4.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2897 -4.5277 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0197 -3.7482 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2096 -3.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9395 -2.8127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1294 -2.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5893 -3.2804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8593 -1.8772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3994 -3.4363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6695 -4.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4796 -4.3718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1294 -4.8395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3193 -4.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -5.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9690 -5.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 -5.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 -6.2427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3488 -4.8395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3994 -5.6191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2096 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7497 -5.1514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4796 -6.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8298 -6.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0197 -5.9309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 -6.8664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8003 -5.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6105 -6.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2128 -5.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9351 -5.9217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7792 -6.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9605 -6.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6396 -7.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1373 -8.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9560 -8.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2769 -7.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5303 -2.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2602 -2.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8003 -1.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5303 -0.7859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0704 -0.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8003 0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8805 -0.3181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1801 -1.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9100 -0.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 -0.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8298 0.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3699 1.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1801 0.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4501 0.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1325 -0.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7597 0.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9452 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8181 1.6401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5541 2.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1360 1.4281 0.0000 N 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 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 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 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 2 30 1 0 0 0 0 27 31 1 1 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 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 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 34 42 1 1 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 22 46 1 6 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 18 49 1 1 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 50 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 53 58 2 0 0 0 0 14 59 1 6 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 10 66 1 6 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 67 72 1 0 0 0 0 6 73 1 6 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 77 78 1 0 0 0 0 74 78 1 0 0 0 0 M END 3D MOL for HMDB0304856 (Setmelanotide)HMDB0304856 RDKit 3D Setmelanotide 146150 0 0 0 0 0 0 0 0999 V2000 9.6543 0.8359 3.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8394 1.2360 1.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6465 2.4605 1.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3318 0.2645 1.0975 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5413 0.6021 -0.0581 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0953 -0.0071 -1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4945 0.4706 -1.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5521 1.9642 -1.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9266 2.3721 -1.9809 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9388 2.2742 -0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1125 1.8261 -1.2264 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6254 2.6974 0.3372 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1575 0.1315 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8866 -0.3976 1.3052 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1431 0.2769 -0.7601 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7605 -0.1881 -0.5122 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8349 0.9308 -0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6163 2.5597 -0.9106 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0237 3.9665 -1.2723 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9885 3.9916 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3415 4.6710 0.0112 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1304 6.1044 0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3996 6.4298 1.7138 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4186 7.0443 -0.3290 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8856 4.6439 -1.3043 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6043 3.6568 -1.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 3.2395 -3.1112 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8665 2.9820 -1.5110 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6431 3.8008 -0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0234 5.0915 -1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7474 5.5824 -2.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2982 6.8290 -2.5013 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9212 7.1564 -1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6193 8.2766 -0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1661 8.3390 0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0238 7.2895 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3199 6.1857 0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7540 6.0747 -0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4688 1.6812 -1.0635 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1090 0.4384 -1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5273 -0.4939 -1.8693 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4435 0.1800 -0.5447 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4906 0.5395 0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8266 0.4004 1.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4715 -0.9298 1.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7428 -0.8276 2.3042 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5864 -1.9519 2.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9803 -2.2772 3.6549 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0299 -2.7503 1.3756 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9098 -1.1382 -0.8706 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5826 -2.4289 -0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6172 -3.2577 -0.4134 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3285 -3.1349 -0.2036 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8371 -3.8829 -1.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8517 -4.8776 -1.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8227 -6.1435 -1.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7828 -7.0645 -1.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8042 -6.7346 -2.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8375 -5.4535 -3.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8584 -4.5425 -2.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3476 -2.5527 0.5935 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4521 -3.1405 1.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3187 -2.6291 2.7206 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6036 -4.3273 1.3371 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0544 -5.5205 2.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1455 -6.6820 1.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1922 -7.9139 2.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7894 -8.7036 1.9805 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4396 -7.9485 1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8634 -6.7256 1.0289 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7935 -4.0065 1.7040 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5634 -3.0361 1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2955 -2.3114 1.7882 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5939 -2.7936 -0.4304 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6296 -1.6909 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9256 -2.6017 -0.9622 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5528 -1.4079 -1.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0177 -1.3280 -2.5324 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7294 1.0497 3.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3096 1.4250 4.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4716 -0.2326 3.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5247 -0.7487 1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5088 1.7182 -0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0301 -1.1151 -1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4510 0.3285 -2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1508 0.2409 -0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9486 0.0051 -2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2277 2.5112 -0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9373 2.1944 -2.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1844 2.7503 -2.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8375 1.7622 -0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8977 3.4334 0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1170 2.2817 1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3889 0.7233 -1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7750 -0.4414 0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3675 0.7412 -1.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0032 0.9282 -0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5157 4.4311 1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7968 2.9234 0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9888 4.2512 0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1873 7.1078 1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0441 5.9477 2.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7098 5.5301 -1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5194 2.9648 -2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2714 3.8521 0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6398 3.2484 -0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1907 5.1119 -3.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2656 7.4593 -3.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7740 9.1360 -1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7265 9.2015 0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4329 7.3161 2.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2060 5.3686 1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4987 1.6657 -0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0762 0.9841 -1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0379 1.5379 1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8043 -0.1619 1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5545 1.0946 1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8211 0.8727 2.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8451 -1.0896 0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8996 -1.7589 1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0025 0.0855 2.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5887 -3.0667 3.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4891 -3.5363 0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9718 -2.5515 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7297 -1.0845 -1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6261 -4.0983 0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8959 -3.0874 -2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8194 -4.1951 -1.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0273 -6.4015 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7863 -8.0849 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5614 -7.4738 -2.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6324 -5.1953 -3.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9444 -3.5611 -3.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1878 -1.5003 0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5300 -4.7235 0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0592 -5.8039 1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9391 -5.2970 3.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8606 -8.2865 3.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2755 -8.3104 0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 -5.9529 0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1815 -4.5508 2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1355 -3.7321 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3394 -2.0836 -1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5475 -0.9737 -0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1047 -1.2624 -1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4737 -3.5174 -1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 3 10 12 1 0 5 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 2 0 21 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 28 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 2 3 47 49 1 0 42 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 53 54 1 0 54 55 1 0 55 56 2 0 56 57 1 0 57 58 2 0 58 59 1 0 59 60 2 0 53 61 1 0 61 62 1 0 62 63 2 0 62 64 1 0 64 65 1 0 65 66 1 0 66 67 2 0 67 68 1 0 68 69 2 0 69 70 1 0 64 71 1 0 71 72 1 0 72 73 2 0 72 74 1 0 74 75 1 0 74 76 1 0 76 77 1 0 77 78 2 0 77 16 1 0 38 30 1 0 60 55 1 0 70 66 1 0 38 33 1 0 1 79 1 0 1 80 1 0 1 81 1 0 4 82 1 0 5 83 1 6 6 84 1 0 6 85 1 0 7 86 1 0 7 87 1 0 8 88 1 0 8 89 1 0 9 90 1 0 11 91 1 0 12 92 1 0 12 93 1 0 15 94 1 0 16 95 1 1 17 96 1 0 17 97 1 0 20 98 1 0 20 99 1 0 21100 1 1 23101 1 0 23102 1 0 25103 1 0 28104 1 6 29105 1 0 29106 1 0 31107 1 0 32108 1 0 34109 1 0 35110 1 0 36111 1 0 37112 1 0 39113 1 0 42114 1 6 43115 1 0 43116 1 0 44117 1 0 44118 1 0 45119 1 0 45120 1 0 46121 1 0 48122 1 0 49123 1 0 49124 1 0 50125 1 0 53126 1 1 54127 1 0 54128 1 0 56129 1 0 57130 1 0 58131 1 0 59132 1 0 60133 1 0 61134 1 0 64135 1 6 65136 1 0 65137 1 0 67138 1 0 69139 1 0 70140 1 0 71141 1 0 74142 1 6 75143 1 0 75144 1 0 75145 1 0 76146 1 0 M END 3D SDF for HMDB0304856 (Setmelanotide)Mrv1652310201622402D 78 82 0 0 1 0 999 V2000 5.2019 -1.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4202 -1.1698 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4042 -0.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7276 0.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1838 -0.0749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6815 -0.7328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5598 -0.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6480 -0.1215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8298 -1.7213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6400 -1.8772 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9100 -2.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3699 -3.2804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7201 -2.8127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9902 -3.5923 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8003 -3.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3404 -3.1245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0704 -4.5277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5303 -5.1514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7201 -4.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4501 -4.2159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1801 -5.6191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3699 -5.4632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0999 -4.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2897 -4.5277 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0197 -3.7482 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2096 -3.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9395 -2.8127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1294 -2.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5893 -3.2804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8593 -1.8772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3994 -3.4363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6695 -4.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4796 -4.3718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1294 -4.8395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3193 -4.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -5.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9690 -5.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 -5.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 -6.2427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3488 -4.8395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3994 -5.6191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2096 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7497 -5.1514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4796 -6.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8298 -6.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0197 -5.9309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 -6.8664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8003 -5.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6105 -6.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2128 -5.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9351 -5.9217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7792 -6.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9605 -6.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6396 -7.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1373 -8.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9560 -8.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2769 -7.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5303 -2.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2602 -2.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8003 -1.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5303 -0.7859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0704 -0.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8003 0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8805 -0.3181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1801 -1.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9100 -0.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 -0.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8298 0.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3699 1.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1801 0.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4501 0.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1325 -0.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7597 0.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9452 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8181 1.6401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5541 2.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1360 1.4281 0.0000 N 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 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 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 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 2 30 1 0 0 0 0 27 31 1 1 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 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 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 34 42 1 1 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 22 46 1 6 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 18 49 1 1 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 50 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 53 58 2 0 0 0 0 14 59 1 6 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 10 66 1 6 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 67 72 1 0 0 0 0 6 73 1 6 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 77 78 1 0 0 0 0 74 78 1 0 0 0 0 M END > <DATABASE_ID> HMDB0304856 > <DATABASE_NAME> hmdb > <SMILES> C[C@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CN=CN2)NC1=O)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O > <INCHI_IDENTIFIER> InChI=1S/C49H68N18O9S2/c1-26-41(70)63-37(20-30-22-55-25-59-30)46(75)64-35(18-28-10-4-3-5-11-28)44(73)62-34(15-9-17-57-49(53)54)43(72)65-36(19-29-21-58-32-13-7-6-12-31(29)32)45(74)66-38(40(50)69)23-77-78-24-39(47(76)60-26)67-42(71)33(61-27(2)68)14-8-16-56-48(51)52/h3-7,10-13,21-22,25-26,33-39,58H,8-9,14-20,23-24H2,1-2H3,(H2,50,69)(H,55,59)(H,60,76)(H,61,68)(H,62,73)(H,63,70)(H,64,75)(H,65,72)(H,66,74)(H,67,71)(H4,51,52,56)(H4,53,54,57)/t26-,33+,34+,35-,36+,37+,38+,39+/m1/s1 > <INCHI_KEY> HDHDTKMUACZDAA-PHNIDTBTSA-N > <FORMULA> C49H68N18O9S2 > <MOLECULAR_WEIGHT> 1117.32 > <EXACT_MASS> 1116.48580819 > <JCHEM_ACCEPTOR_COUNT> 16 > <JCHEM_ATOM_COUNT> 146 > <JCHEM_AVERAGE_POLARIZABILITY> 114.33128691698701 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 17 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (4R,7S,10S,13R,16S,19R,22R)-13-benzyl-22-[(2S)-5-carbamimidamido-2-acetamidopentanamido]-10-(3-carbamimidamidopropyl)-16-[(1H-imidazol-5-yl)methyl]-7-[(1H-indol-3-yl)methyl]-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosane-4-carboxamide > <ALOGPS_LOGP> -0.46 > <JCHEM_LOGP> -5.427870443624778 > <ALOGPS_LOGS> -4.64 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 3 > <JCHEM_PKA> 12.268944261275902 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.97639001185886 > <JCHEM_PKA_STRONGEST_BASIC> 11.684318419866154 > <JCHEM_POLAR_SURFACE_AREA> 444.1599999999999 > <JCHEM_REFRACTIVITY> 311.4601 > <JCHEM_ROTATABLE_BOND_COUNT> 18 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.59e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (4R,7S,10S,13R,16S,19R,22R)-13-benzyl-22-[(2S)-5-carbamimidamido-2-acetamidopentanamido]-10-(3-carbamimidamidopropyl)-16-(3H-imidazol-4-ylmethyl)-7-(1H-indol-3-ylmethyl)-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosane-4-carboxamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0304856 (Setmelanotide)HMDB0304856 RDKit 3D Setmelanotide 146150 0 0 0 0 0 0 0 0999 V2000 9.6543 0.8359 3.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8394 1.2360 1.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6465 2.4605 1.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3318 0.2645 1.0975 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5413 0.6021 -0.0581 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0953 -0.0071 -1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4945 0.4706 -1.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5521 1.9642 -1.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9266 2.3721 -1.9809 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9388 2.2742 -0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1125 1.8261 -1.2264 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6254 2.6974 0.3372 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1575 0.1315 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8866 -0.3976 1.3052 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1431 0.2769 -0.7601 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7605 -0.1881 -0.5122 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8349 0.9308 -0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6163 2.5597 -0.9106 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0237 3.9665 -1.2723 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9885 3.9916 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3415 4.6710 0.0112 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1304 6.1044 0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3996 6.4298 1.7138 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4186 7.0443 -0.3290 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8856 4.6439 -1.3043 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6043 3.6568 -1.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 3.2395 -3.1112 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8665 2.9820 -1.5110 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6431 3.8008 -0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0234 5.0915 -1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7474 5.5824 -2.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2982 6.8290 -2.5013 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9212 7.1564 -1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6193 8.2766 -0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1661 8.3390 0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0238 7.2895 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3199 6.1857 0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7540 6.0747 -0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4688 1.6812 -1.0635 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1090 0.4384 -1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5273 -0.4939 -1.8693 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4435 0.1800 -0.5447 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4906 0.5395 0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8266 0.4004 1.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4715 -0.9298 1.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7428 -0.8276 2.3042 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5864 -1.9519 2.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9803 -2.2772 3.6549 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0299 -2.7503 1.3756 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9098 -1.1382 -0.8706 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5826 -2.4289 -0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6172 -3.2577 -0.4134 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3285 -3.1349 -0.2036 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8371 -3.8829 -1.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8517 -4.8776 -1.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8227 -6.1435 -1.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7828 -7.0645 -1.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8042 -6.7346 -2.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8375 -5.4535 -3.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8584 -4.5425 -2.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3476 -2.5527 0.5935 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4521 -3.1405 1.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3187 -2.6291 2.7206 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6036 -4.3273 1.3371 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0544 -5.5205 2.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1455 -6.6820 1.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1922 -7.9139 2.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7894 -8.7036 1.9805 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4396 -7.9485 1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8634 -6.7256 1.0289 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7935 -4.0065 1.7040 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5634 -3.0361 1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2955 -2.3114 1.7882 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5939 -2.7936 -0.4304 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6296 -1.6909 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9256 -2.6017 -0.9622 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5528 -1.4079 -1.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0177 -1.3280 -2.5324 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7294 1.0497 3.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3096 1.4250 4.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4716 -0.2326 3.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5247 -0.7487 1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5088 1.7182 -0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0301 -1.1151 -1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4510 0.3285 -2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1508 0.2409 -0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9486 0.0051 -2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2277 2.5112 -0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9373 2.1944 -2.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1844 2.7503 -2.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8375 1.7622 -0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8977 3.4334 0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1170 2.2817 1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3889 0.7233 -1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7750 -0.4414 0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3675 0.7412 -1.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0032 0.9282 -0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5157 4.4311 1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7968 2.9234 0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9888 4.2512 0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1873 7.1078 1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0441 5.9477 2.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7098 5.5301 -1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5194 2.9648 -2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2714 3.8521 0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6398 3.2484 -0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1907 5.1119 -3.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2656 7.4593 -3.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7740 9.1360 -1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7265 9.2015 0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4329 7.3161 2.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2060 5.3686 1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4987 1.6657 -0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0762 0.9841 -1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0379 1.5379 1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8043 -0.1619 1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5545 1.0946 1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8211 0.8727 2.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8451 -1.0896 0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8996 -1.7589 1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0025 0.0855 2.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5887 -3.0667 3.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4891 -3.5363 0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9718 -2.5515 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7297 -1.0845 -1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6261 -4.0983 0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8959 -3.0874 -2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8194 -4.1951 -1.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0273 -6.4015 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7863 -8.0849 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5614 -7.4738 -2.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6324 -5.1953 -3.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9444 -3.5611 -3.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1878 -1.5003 0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5300 -4.7235 0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0592 -5.8039 1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9391 -5.2970 3.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8606 -8.2865 3.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2755 -8.3104 0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 -5.9529 0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1815 -4.5508 2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1355 -3.7321 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3394 -2.0836 -1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5475 -0.9737 -0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1047 -1.2624 -1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4737 -3.5174 -1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 3 10 12 1 0 5 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 2 0 21 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 28 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 2 3 47 49 1 0 42 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 53 54 1 0 54 55 1 0 55 56 2 0 56 57 1 0 57 58 2 0 58 59 1 0 59 60 2 0 53 61 1 0 61 62 1 0 62 63 2 0 62 64 1 0 64 65 1 0 65 66 1 0 66 67 2 0 67 68 1 0 68 69 2 0 69 70 1 0 64 71 1 0 71 72 1 0 72 73 2 0 72 74 1 0 74 75 1 0 74 76 1 0 76 77 1 0 77 78 2 0 77 16 1 0 38 30 1 0 60 55 1 0 70 66 1 0 38 33 1 0 1 79 1 0 1 80 1 0 1 81 1 0 4 82 1 0 5 83 1 6 6 84 1 0 6 85 1 0 7 86 1 0 7 87 1 0 8 88 1 0 8 89 1 0 9 90 1 0 11 91 1 0 12 92 1 0 12 93 1 0 15 94 1 0 16 95 1 1 17 96 1 0 17 97 1 0 20 98 1 0 20 99 1 0 21100 1 1 23101 1 0 23102 1 0 25103 1 0 28104 1 6 29105 1 0 29106 1 0 31107 1 0 32108 1 0 34109 1 0 35110 1 0 36111 1 0 37112 1 0 39113 1 0 42114 1 6 43115 1 0 43116 1 0 44117 1 0 44118 1 0 45119 1 0 45120 1 0 46121 1 0 48122 1 0 49123 1 0 49124 1 0 50125 1 0 53126 1 1 54127 1 0 54128 1 0 56129 1 0 57130 1 0 58131 1 0 59132 1 0 60133 1 0 61134 1 0 64135 1 6 65136 1 0 65137 1 0 67138 1 0 69139 1 0 70140 1 0 71141 1 0 74142 1 6 75143 1 0 75144 1 0 75145 1 0 76146 1 0 M END PDB for HMDB0304856 (Setmelanotide)HEADER PROTEIN 20-OCT-16 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-OCT-16 0 HETATM 1 C UNK 0 9.710 -2.676 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 8.251 -2.184 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 8.221 -0.644 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 6.958 0.237 0.000 0.00 0.00 O+0 HETATM 5 N UNK 0 9.676 -0.140 0.000 0.00 0.00 N+0 HETATM 6 C UNK 0 10.605 -1.368 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 12.245 -1.758 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 12.410 -0.227 0.000 0.00 0.00 O+0 HETATM 9 N UNK 0 12.749 -3.213 0.000 0.00 0.00 N+0 HETATM 10 C UNK 0 14.261 -3.504 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 14.765 -4.959 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 13.757 -6.123 0.000 0.00 0.00 O+0 HETATM 13 N UNK 0 16.278 -5.250 0.000 0.00 0.00 N+0 HETATM 14 C UNK 0 16.782 -6.706 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 18.294 -6.997 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 19.302 -5.832 0.000 0.00 0.00 O+0 HETATM 17 N UNK 0 18.798 -8.452 0.000 0.00 0.00 N+0 HETATM 18 C UNK 0 17.790 -9.616 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 16.278 -9.325 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 15.774 -7.870 0.000 0.00 0.00 O+0 HETATM 21 N UNK 0 15.269 -10.489 0.000 0.00 0.00 N+0 HETATM 22 C UNK 0 13.757 -10.198 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 13.253 -8.743 0.000 0.00 0.00 C+0 HETATM 24 S UNK 0 11.741 -8.452 0.000 0.00 0.00 S+0 HETATM 25 S UNK 0 11.237 -6.997 0.000 0.00 0.00 S+0 HETATM 26 C UNK 0 9.725 -6.706 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 9.220 -5.250 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 7.708 -4.959 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 6.700 -6.123 0.000 0.00 0.00 O+0 HETATM 30 N UNK 0 7.204 -3.504 0.000 0.00 0.00 N+0 HETATM 31 N UNK 0 8.212 -6.415 0.000 0.00 0.00 N+0 HETATM 32 C UNK 0 8.716 -7.870 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 10.229 -8.161 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 7.708 -9.034 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 6.196 -8.743 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 5.188 -9.907 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 3.676 -9.616 0.000 0.00 0.00 C+0 HETATM 38 N UNK 0 2.667 -10.780 0.000 0.00 0.00 N+0 HETATM 39 C UNK 0 1.155 -10.489 0.000 0.00 0.00 C+0 HETATM 40 N UNK 0 0.147 -11.653 0.000 0.00 0.00 N+0 HETATM 41 N UNK 0 0.651 -9.034 0.000 0.00 0.00 N+0 HETATM 42 N UNK 0 8.212 -10.489 0.000 0.00 0.00 N+0 HETATM 43 C UNK 0 9.725 -10.780 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 10.733 -9.616 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 10.229 -12.235 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 12.749 -11.362 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 11.237 -11.071 0.000 0.00 0.00 O+0 HETATM 48 N UNK 0 13.253 -12.817 0.000 0.00 0.00 N+0 HETATM 49 C UNK 0 18.294 -11.071 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 19.806 -11.362 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 20.931 -10.310 0.000 0.00 0.00 C+0 HETATM 52 N UNK 0 22.279 -11.054 0.000 0.00 0.00 N+0 HETATM 53 C UNK 0 21.988 -12.566 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 20.460 -12.757 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 19.861 -14.175 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 20.790 -15.403 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 22.318 -15.213 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 22.917 -13.794 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 17.790 -5.541 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 17.286 -4.086 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 18.294 -2.922 0.000 0.00 0.00 C+0 HETATM 62 N UNK 0 17.790 -1.467 0.000 0.00 0.00 N+0 HETATM 63 C UNK 0 18.798 -0.303 0.000 0.00 0.00 C+0 HETATM 64 N UNK 0 18.294 1.152 0.000 0.00 0.00 N+0 HETATM 65 N UNK 0 20.310 -0.594 0.000 0.00 0.00 N+0 HETATM 66 C UNK 0 15.269 -2.340 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 14.765 -0.885 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 13.253 -0.594 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 12.749 0.861 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 13.757 2.025 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 15.269 1.734 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 15.774 0.279 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 11.447 -0.078 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 10.751 1.295 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 9.231 1.540 0.000 0.00 0.00 C+0 HETATM 76 N UNK 0 8.994 3.062 0.000 0.00 0.00 N+0 HETATM 77 C UNK 0 10.368 3.757 0.000 0.00 0.00 C+0 HETATM 78 N UNK 0 11.454 2.666 0.000 0.00 0.00 N+0 CONECT 1 2 CONECT 2 1 3 30 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 CONECT 6 5 7 73 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 CONECT 10 9 11 66 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 CONECT 14 13 15 59 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 CONECT 18 17 19 49 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 CONECT 22 21 23 46 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 31 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 2 CONECT 31 27 32 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 42 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 CONECT 42 34 43 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 CONECT 46 22 47 48 CONECT 47 46 CONECT 48 46 CONECT 49 18 50 CONECT 50 49 51 54 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 58 CONECT 54 53 50 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 53 CONECT 59 14 60 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 CONECT 66 10 67 CONECT 67 66 68 72 CONECT 68 67 69 CONECT 69 68 70 CONECT 70 69 71 CONECT 71 70 72 CONECT 72 71 67 CONECT 73 6 74 CONECT 74 73 75 78 CONECT 75 74 76 CONECT 76 75 77 CONECT 77 76 78 CONECT 78 77 74 MASTER 0 0 0 0 0 0 0 0 78 0 164 0 END 3D PDB for HMDB0304856 (Setmelanotide)COMPND HMDB0304856 HETATM 1 C1 UNL 1 9.654 0.836 3.156 1.00 0.00 C HETATM 2 C2 UNL 1 8.839 1.236 1.973 1.00 0.00 C HETATM 3 O1 UNL 1 8.646 2.461 1.822 1.00 0.00 O HETATM 4 N1 UNL 1 8.332 0.264 1.097 1.00 0.00 N HETATM 5 C3 UNL 1 7.541 0.602 -0.058 1.00 0.00 C HETATM 6 C4 UNL 1 8.095 -0.007 -1.306 1.00 0.00 C HETATM 7 C5 UNL 1 9.494 0.471 -1.552 1.00 0.00 C HETATM 8 C6 UNL 1 9.552 1.964 -1.728 1.00 0.00 C HETATM 9 N2 UNL 1 10.927 2.372 -1.981 1.00 0.00 N HETATM 10 C7 UNL 1 11.939 2.274 -0.988 1.00 0.00 C HETATM 11 N3 UNL 1 13.113 1.826 -1.226 1.00 0.00 N HETATM 12 N4 UNL 1 11.625 2.697 0.337 1.00 0.00 N HETATM 13 C8 UNL 1 6.157 0.132 0.214 1.00 0.00 C HETATM 14 O2 UNL 1 5.887 -0.398 1.305 1.00 0.00 O HETATM 15 N5 UNL 1 5.143 0.277 -0.760 1.00 0.00 N HETATM 16 C9 UNL 1 3.761 -0.188 -0.512 1.00 0.00 C HETATM 17 C10 UNL 1 2.835 0.931 -0.813 1.00 0.00 C HETATM 18 S1 UNL 1 3.616 2.560 -0.911 1.00 0.00 S HETATM 19 S2 UNL 1 2.024 3.966 -1.272 1.00 0.00 S HETATM 20 C11 UNL 1 0.988 3.992 0.181 1.00 0.00 C HETATM 21 C12 UNL 1 -0.341 4.671 0.011 1.00 0.00 C HETATM 22 C13 UNL 1 -0.130 6.104 0.436 1.00 0.00 C HETATM 23 N6 UNL 1 0.400 6.430 1.714 1.00 0.00 N HETATM 24 O3 UNL 1 -0.419 7.044 -0.329 1.00 0.00 O HETATM 25 N7 UNL 1 -0.886 4.644 -1.304 1.00 0.00 N HETATM 26 C14 UNL 1 -1.604 3.657 -1.969 1.00 0.00 C HETATM 27 O4 UNL 1 -1.179 3.240 -3.111 1.00 0.00 O HETATM 28 C15 UNL 1 -2.866 2.982 -1.511 1.00 0.00 C HETATM 29 C16 UNL 1 -3.643 3.801 -0.539 1.00 0.00 C HETATM 30 C17 UNL 1 -4.023 5.091 -1.131 1.00 0.00 C HETATM 31 C18 UNL 1 -3.747 5.582 -2.387 1.00 0.00 C HETATM 32 N8 UNL 1 -4.298 6.829 -2.501 1.00 0.00 N HETATM 33 C19 UNL 1 -4.921 7.156 -1.356 1.00 0.00 C HETATM 34 C20 UNL 1 -5.619 8.277 -0.960 1.00 0.00 C HETATM 35 C21 UNL 1 -6.166 8.339 0.312 1.00 0.00 C HETATM 36 C22 UNL 1 -6.024 7.289 1.200 1.00 0.00 C HETATM 37 C23 UNL 1 -5.320 6.186 0.769 1.00 0.00 C HETATM 38 C24 UNL 1 -4.754 6.075 -0.493 1.00 0.00 C HETATM 39 N9 UNL 1 -2.469 1.681 -1.064 1.00 0.00 N HETATM 40 C25 UNL 1 -3.109 0.438 -1.186 1.00 0.00 C HETATM 41 O5 UNL 1 -2.527 -0.494 -1.869 1.00 0.00 O HETATM 42 C26 UNL 1 -4.443 0.180 -0.545 1.00 0.00 C HETATM 43 C27 UNL 1 -4.491 0.540 0.911 1.00 0.00 C HETATM 44 C28 UNL 1 -5.827 0.400 1.565 1.00 0.00 C HETATM 45 C29 UNL 1 -6.472 -0.930 1.557 1.00 0.00 C HETATM 46 N10 UNL 1 -7.743 -0.828 2.304 1.00 0.00 N HETATM 47 C30 UNL 1 -8.586 -1.952 2.476 1.00 0.00 C HETATM 48 N11 UNL 1 -8.980 -2.277 3.655 1.00 0.00 N HETATM 49 N12 UNL 1 -9.030 -2.750 1.376 1.00 0.00 N HETATM 50 N13 UNL 1 -4.910 -1.138 -0.871 1.00 0.00 N HETATM 51 C31 UNL 1 -4.583 -2.429 -0.511 1.00 0.00 C HETATM 52 O6 UNL 1 -5.617 -3.258 -0.413 1.00 0.00 O HETATM 53 C32 UNL 1 -3.329 -3.135 -0.204 1.00 0.00 C HETATM 54 C33 UNL 1 -2.837 -3.883 -1.468 1.00 0.00 C HETATM 55 C34 UNL 1 -3.852 -4.878 -1.857 1.00 0.00 C HETATM 56 C35 UNL 1 -3.823 -6.143 -1.358 1.00 0.00 C HETATM 57 C36 UNL 1 -4.783 -7.064 -1.717 1.00 0.00 C HETATM 58 C37 UNL 1 -5.804 -6.735 -2.594 1.00 0.00 C HETATM 59 C38 UNL 1 -5.838 -5.454 -3.104 1.00 0.00 C HETATM 60 C39 UNL 1 -4.858 -4.543 -2.727 1.00 0.00 C HETATM 61 N14 UNL 1 -2.348 -2.553 0.594 1.00 0.00 N HETATM 62 C40 UNL 1 -1.452 -3.141 1.541 1.00 0.00 C HETATM 63 O7 UNL 1 -1.319 -2.629 2.721 1.00 0.00 O HETATM 64 C41 UNL 1 -0.604 -4.327 1.337 1.00 0.00 C HETATM 65 C42 UNL 1 -1.054 -5.520 2.203 1.00 0.00 C HETATM 66 C43 UNL 1 -0.145 -6.682 1.917 1.00 0.00 C HETATM 67 C44 UNL 1 -0.192 -7.914 2.510 1.00 0.00 C HETATM 68 N15 UNL 1 0.789 -8.704 1.981 1.00 0.00 N HETATM 69 C45 UNL 1 1.440 -7.949 1.058 1.00 0.00 C HETATM 70 N16 UNL 1 0.863 -6.726 1.029 1.00 0.00 N HETATM 71 N17 UNL 1 0.793 -4.007 1.704 1.00 0.00 N HETATM 72 C46 UNL 1 1.563 -3.036 1.030 1.00 0.00 C HETATM 73 O8 UNL 1 2.296 -2.311 1.788 1.00 0.00 O HETATM 74 C47 UNL 1 1.594 -2.794 -0.430 1.00 0.00 C HETATM 75 C48 UNL 1 0.630 -1.691 -0.858 1.00 0.00 C HETATM 76 N18 UNL 1 2.926 -2.602 -0.962 1.00 0.00 N HETATM 77 C49 UNL 1 3.553 -1.408 -1.336 1.00 0.00 C HETATM 78 O9 UNL 1 4.018 -1.328 -2.532 1.00 0.00 O HETATM 79 H1 UNL 1 10.729 1.050 3.003 1.00 0.00 H HETATM 80 H2 UNL 1 9.310 1.425 4.027 1.00 0.00 H HETATM 81 H3 UNL 1 9.472 -0.233 3.439 1.00 0.00 H HETATM 82 H4 UNL 1 8.525 -0.749 1.273 1.00 0.00 H HETATM 83 H5 UNL 1 7.509 1.718 -0.200 1.00 0.00 H HETATM 84 H6 UNL 1 8.030 -1.115 -1.303 1.00 0.00 H HETATM 85 H7 UNL 1 7.451 0.328 -2.172 1.00 0.00 H HETATM 86 H8 UNL 1 10.151 0.241 -0.664 1.00 0.00 H HETATM 87 H9 UNL 1 9.949 0.005 -2.454 1.00 0.00 H HETATM 88 H10 UNL 1 9.228 2.511 -0.839 1.00 0.00 H HETATM 89 H11 UNL 1 8.937 2.194 -2.629 1.00 0.00 H HETATM 90 H12 UNL 1 11.184 2.750 -2.926 1.00 0.00 H HETATM 91 H13 UNL 1 13.837 1.762 -0.488 1.00 0.00 H HETATM 92 H14 UNL 1 10.898 3.433 0.507 1.00 0.00 H HETATM 93 H15 UNL 1 12.117 2.282 1.156 1.00 0.00 H HETATM 94 H16 UNL 1 5.389 0.723 -1.666 1.00 0.00 H HETATM 95 H17 UNL 1 3.775 -0.441 0.581 1.00 0.00 H HETATM 96 H18 UNL 1 2.368 0.741 -1.808 1.00 0.00 H HETATM 97 H19 UNL 1 2.003 0.928 -0.073 1.00 0.00 H HETATM 98 H20 UNL 1 1.516 4.431 1.077 1.00 0.00 H HETATM 99 H21 UNL 1 0.797 2.923 0.484 1.00 0.00 H HETATM 100 H22 UNL 1 -0.989 4.251 0.811 1.00 0.00 H HETATM 101 H23 UNL 1 1.187 7.108 1.861 1.00 0.00 H HETATM 102 H24 UNL 1 -0.044 5.948 2.545 1.00 0.00 H HETATM 103 H25 UNL 1 -0.710 5.530 -1.887 1.00 0.00 H HETATM 104 H26 UNL 1 -3.519 2.965 -2.441 1.00 0.00 H HETATM 105 H27 UNL 1 -3.271 3.852 0.479 1.00 0.00 H HETATM 106 H28 UNL 1 -4.640 3.248 -0.426 1.00 0.00 H HETATM 107 H29 UNL 1 -3.191 5.112 -3.194 1.00 0.00 H HETATM 108 H30 UNL 1 -4.266 7.459 -3.324 1.00 0.00 H HETATM 109 H31 UNL 1 -5.774 9.136 -1.596 1.00 0.00 H HETATM 110 H32 UNL 1 -6.726 9.201 0.671 1.00 0.00 H HETATM 111 H33 UNL 1 -6.433 7.316 2.179 1.00 0.00 H HETATM 112 H34 UNL 1 -5.206 5.369 1.460 1.00 0.00 H HETATM 113 H35 UNL 1 -1.499 1.666 -0.575 1.00 0.00 H HETATM 114 H36 UNL 1 -5.076 0.984 -1.033 1.00 0.00 H HETATM 115 H37 UNL 1 -4.038 1.538 1.113 1.00 0.00 H HETATM 116 H38 UNL 1 -3.804 -0.162 1.485 1.00 0.00 H HETATM 117 H39 UNL 1 -6.555 1.095 1.015 1.00 0.00 H HETATM 118 H40 UNL 1 -5.821 0.873 2.595 1.00 0.00 H HETATM 119 H41 UNL 1 -6.845 -1.090 0.505 1.00 0.00 H HETATM 120 H42 UNL 1 -5.900 -1.759 1.960 1.00 0.00 H HETATM 121 H43 UNL 1 -8.003 0.085 2.699 1.00 0.00 H HETATM 122 H44 UNL 1 -9.589 -3.067 3.903 1.00 0.00 H HETATM 123 H45 UNL 1 -8.489 -3.536 0.961 1.00 0.00 H HETATM 124 H46 UNL 1 -9.972 -2.551 0.929 1.00 0.00 H HETATM 125 H47 UNL 1 -5.730 -1.084 -1.598 1.00 0.00 H HETATM 126 H48 UNL 1 -3.626 -4.098 0.414 1.00 0.00 H HETATM 127 H49 UNL 1 -2.896 -3.087 -2.275 1.00 0.00 H HETATM 128 H50 UNL 1 -1.819 -4.195 -1.451 1.00 0.00 H HETATM 129 H51 UNL 1 -3.027 -6.401 -0.674 1.00 0.00 H HETATM 130 H52 UNL 1 -4.786 -8.085 -1.333 1.00 0.00 H HETATM 131 H53 UNL 1 -6.561 -7.474 -2.870 1.00 0.00 H HETATM 132 H54 UNL 1 -6.632 -5.195 -3.788 1.00 0.00 H HETATM 133 H55 UNL 1 -4.944 -3.561 -3.166 1.00 0.00 H HETATM 134 H56 UNL 1 -2.188 -1.500 0.538 1.00 0.00 H HETATM 135 H57 UNL 1 -0.530 -4.723 0.335 1.00 0.00 H HETATM 136 H58 UNL 1 -2.059 -5.804 1.876 1.00 0.00 H HETATM 137 H59 UNL 1 -0.939 -5.297 3.269 1.00 0.00 H HETATM 138 H60 UNL 1 -0.861 -8.287 3.279 1.00 0.00 H HETATM 139 H61 UNL 1 2.275 -8.310 0.471 1.00 0.00 H HETATM 140 H62 UNL 1 1.151 -5.953 0.419 1.00 0.00 H HETATM 141 H63 UNL 1 1.181 -4.551 2.508 1.00 0.00 H HETATM 142 H64 UNL 1 1.136 -3.732 -0.894 1.00 0.00 H HETATM 143 H65 UNL 1 -0.339 -2.084 -1.223 1.00 0.00 H HETATM 144 H66 UNL 1 0.548 -0.974 -0.048 1.00 0.00 H HETATM 145 H67 UNL 1 1.105 -1.262 -1.791 1.00 0.00 H HETATM 146 H68 UNL 1 3.474 -3.517 -1.081 1.00 0.00 H CONECT 1 2 79 80 81 CONECT 2 3 3 4 CONECT 4 5 82 CONECT 5 6 13 83 CONECT 6 7 84 85 CONECT 7 8 86 87 CONECT 8 9 88 89 CONECT 9 10 90 CONECT 10 11 11 12 CONECT 11 91 CONECT 12 92 93 CONECT 13 14 14 15 CONECT 15 16 94 CONECT 16 17 77 95 CONECT 17 18 96 97 CONECT 18 19 CONECT 19 20 CONECT 20 21 98 99 CONECT 21 22 25 100 CONECT 22 23 24 24 CONECT 23 101 102 CONECT 25 26 103 CONECT 26 27 27 28 CONECT 28 29 39 104 CONECT 29 30 105 106 CONECT 30 31 31 38 CONECT 31 32 107 CONECT 32 33 108 CONECT 33 34 34 38 CONECT 34 35 109 CONECT 35 36 36 110 CONECT 36 37 111 CONECT 37 38 38 112 CONECT 39 40 113 CONECT 40 41 41 42 CONECT 42 43 50 114 CONECT 43 44 115 116 CONECT 44 45 117 118 CONECT 45 46 119 120 CONECT 46 47 121 CONECT 47 48 48 49 CONECT 48 122 CONECT 49 123 124 CONECT 50 51 125 CONECT 51 52 52 53 CONECT 53 54 61 126 CONECT 54 55 127 128 CONECT 55 56 56 60 CONECT 56 57 129 CONECT 57 58 58 130 CONECT 58 59 131 CONECT 59 60 60 132 CONECT 60 133 CONECT 61 62 134 CONECT 62 63 63 64 CONECT 64 65 71 135 CONECT 65 66 136 137 CONECT 66 67 67 70 CONECT 67 68 138 CONECT 68 69 69 CONECT 69 70 139 CONECT 70 140 CONECT 71 72 141 CONECT 72 73 73 74 CONECT 74 75 76 142 CONECT 75 143 144 145 CONECT 76 77 146 CONECT 77 78 78 END SMILES for HMDB0304856 (Setmelanotide)C[C@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CN=CN2)NC1=O)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O INCHI for HMDB0304856 (Setmelanotide)InChI=1S/C49H68N18O9S2/c1-26-41(70)63-37(20-30-22-55-25-59-30)46(75)64-35(18-28-10-4-3-5-11-28)44(73)62-34(15-9-17-57-49(53)54)43(72)65-36(19-29-21-58-32-13-7-6-12-31(29)32)45(74)66-38(40(50)69)23-77-78-24-39(47(76)60-26)67-42(71)33(61-27(2)68)14-8-16-56-48(51)52/h3-7,10-13,21-22,25-26,33-39,58H,8-9,14-20,23-24H2,1-2H3,(H2,50,69)(H,55,59)(H,60,76)(H,61,68)(H,62,73)(H,63,70)(H,64,75)(H,65,72)(H,66,74)(H,67,71)(H4,51,52,56)(H4,53,54,57)/t26-,33+,34+,35-,36+,37+,38+,39+/m1/s1 3D Structure for HMDB0304856 (Setmelanotide) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C49H68N18O9S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1117.32 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1116.48580819 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (4R,7S,10S,13R,16S,19R,22R)-13-benzyl-22-[(2S)-5-carbamimidamido-2-acetamidopentanamido]-10-(3-carbamimidamidopropyl)-16-[(1H-imidazol-5-yl)methyl]-7-[(1H-indol-3-yl)methyl]-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosane-4-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (4R,7S,10S,13R,16S,19R,22R)-13-benzyl-22-[(2S)-5-carbamimidamido-2-acetamidopentanamido]-10-(3-carbamimidamidopropyl)-16-(3H-imidazol-4-ylmethyl)-7-(1H-indol-3-ylmethyl)-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosane-4-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CN=CN2)NC1=O)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C49H68N18O9S2/c1-26-41(70)63-37(20-30-22-55-25-59-30)46(75)64-35(18-28-10-4-3-5-11-28)44(73)62-34(15-9-17-57-49(53)54)43(72)65-36(19-29-21-58-32-13-7-6-12-31(29)32)45(74)66-38(40(50)69)23-77-78-24-39(47(76)60-26)67-42(71)33(61-27(2)68)14-8-16-56-48(51)52/h3-7,10-13,21-22,25-26,33-39,58H,8-9,14-20,23-24H2,1-2H3,(H2,50,69)(H,55,59)(H,60,76)(H,61,68)(H,62,73)(H,63,70)(H,64,75)(H,65,72)(H,66,74)(H,67,71)(H4,51,52,56)(H4,53,54,57)/t26-,33+,34+,35-,36+,37+,38+,39+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | HDHDTKMUACZDAA-PHNIDTBTSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Oligopeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
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Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
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Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways |
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Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | DB11700 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FooDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 10166169 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |