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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3208 1.2314 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5665 0.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4085 2.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2505 2.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1094 1.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5564 2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7419 2.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4082 0.5935 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7417 1.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5054 3.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8295 3.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3207 -0.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0045 2.0823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1084 2.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0919 1.4445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2671 1.6268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2502 1.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0465 3.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3547 2.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0921 2.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8535 3.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0042 0.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4254 1.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9872 -0.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5128 1.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1090 2.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4255 3.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6709 0.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1966 3.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3546 0.9890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.6879 1.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7415 -0.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8996 -1.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2505 4.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9509 3.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6405 3.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2669 0.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5297 1.1714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4081 -0.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5662 -2.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5832 -0.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7754 0.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6173 1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3205 -1.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6428 4.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3716 2.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1086 -0.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7752 -0.6210 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.0381 1.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4592 3.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5294 -0.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7924 2.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2134 3.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8801 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3541 -1.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2666 -2.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 45 2 0 0 0 0 2 46 2 0 0 0 0 3 53 2 0 0 0 0 4 56 2 0 0 0 0 5 60 2 0 0 0 0 6 64 2 0 0 0 0 7 71 2 0 0 0 0 8 79 2 0 0 0 0 9 85 2 0 0 0 0 10 87 2 0 0 0 0 11 93 2 0 0 0 0 12 99 1 0 0 0 0 13103 1 0 0 0 0 14103 2 0 0 0 0 15104 2 0 0 0 0 16109 2 0 0 0 0 17113 1 0 0 0 0 18116 1 0 0 0 0 19117 2 0 0 0 0 20 41 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 49 21 1 1 0 0 0 47 22 1 6 0 0 0 22 56 1 0 0 0 0 23 53 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 60 1 0 0 0 0 59 26 1 6 0 0 0 26 64 1 0 0 0 0 63 27 1 6 0 0 0 27 71 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 70 29 1 6 0 0 0 29 79 1 0 0 0 0 75 30 1 6 0 0 0 30 85 1 0 0 0 0 77 31 1 1 0 0 0 31 87 1 0 0 0 0 32 73 1 0 0 0 0 32 96 1 0 0 0 0 78 33 1 6 0 0 0 33 93 1 0 0 0 0 34 89 1 0 0 0 0 34107 1 0 0 0 0 92 35 1 1 0 0 0 35104 1 0 0 0 0 36 98 1 0 0 0 0 36107 2 0 0 0 0 100 37 1 6 0 0 0 37109 1 0 0 0 0 38 96 1 0 0 0 0 39 96 2 0 0 0 0 110 40 1 6 0 0 0 40117 1 0 0 0 0 41 42 1 0 0 0 0 41 46 1 6 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 50 1 0 0 0 0 49 51 1 0 0 0 0 49 53 1 0 0 0 0 50 52 1 0 0 0 0 51 54 1 0 0 0 0 51 55 1 0 0 0 0 52 57 1 0 0 0 0 56 58 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 62 66 1 0 0 0 0 62 67 2 0 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 65 69 1 0 0 0 0 66 68 1 0 0 0 0 66 72 2 0 0 0 0 68 76 2 0 0 0 0 69 73 1 0 0 0 0 70 71 1 0 0 0 0 70 74 1 0 0 0 0 72 80 1 0 0 0 0 74 86 1 0 0 0 0 75 79 1 0 0 0 0 75 82 1 0 0 0 0 76 83 1 0 0 0 0 77 84 1 0 0 0 0 77 85 1 0 0 0 0 78 81 1 0 0 0 0 78 87 1 0 0 0 0 80 83 2 0 0 0 0 81 88 1 0 0 0 0 82 89 1 0 0 0 0 84 90 1 0 0 0 0 86 94 2 0 0 0 0 86 95 1 0 0 0 0 88 91 1 0 0 0 0 89 98 2 0 0 0 0 90103 1 0 0 0 0 91 97 1 0 0 0 0 92 93 1 0 0 0 0 92 99 1 0 0 0 0 94101 1 0 0 0 0 95102 2 0 0 0 0 100104 1 0 0 0 0 100105 1 0 0 0 0 101106 2 0 0 0 0 102106 1 0 0 0 0 105108 1 0 0 0 0 108111 2 0 0 0 0 108112 1 0 0 0 0 109110 1 0 0 0 0 110113 1 0 0 0 0 111114 1 0 0 0 0 112115 2 0 0 0 0 114116 2 0 0 0 0 115116 1 0 0 0 0 117118 1 0 0 0 0 M END > DB04931 > drugbank > CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O > InChI=1S/C78H111N21O19/c1-5-6-19-52(91-75(116)61(41-101)97-72(113)57(34-46-24-26-49(103)27-25-46)94-74(115)60(40-100)88-44(4)102)68(109)92-54(28-29-64(105)106)70(111)96-59(36-48-38-83-42-87-48)73(114)93-56(33-45-16-8-7-9-17-45)71(112)90-53(22-14-31-84-78(81)82)69(110)95-58(35-47-37-85-51-20-11-10-18-50(47)51)67(108)86-39-63(104)89-55(21-12-13-30-79)77(118)99-32-15-23-62(99)76(117)98-65(43(2)3)66(80)107/h7-11,16-18,20,24-27,37-38,42-43,52-62,65,85,100-101,103H,5-6,12-15,19,21-23,28-36,39-41,79H2,1-4H3,(H2,80,107)(H,83,87)(H,86,108)(H,88,102)(H,89,104)(H,90,112)(H,91,116)(H,92,109)(H,93,114)(H,94,115)(H,95,110)(H,96,111)(H,97,113)(H,98,117)(H,105,106)(H4,81,82,84)/t52-,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,65-/m0/s1 > UAHFGYDRQSXQEB-LEBBXHLNSA-N > C78H111N21O19 > 1646.8452 > 1645.836510475 > 24 > 229 > 171.61197105001241 > 0 > 23 > 0 > 0 > (4S)-4-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-[({[(2S)-6-amino-1-[(2S)-2-{[(1S)-1-carbamoyl-2-methylpropyl]carbamoyl}pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl}methyl)carbamoyl]-2-(1H-indol-3-yl)ethyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-acetamido-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]hexanamido]butanoic acid > -1.41 > -8.175742803850767 > -4.86 > 1 > 6 > 2 > 9.421880719859917 > 3.459156656573151 > 11.584605907148232 > 642.9799999999996 > 434.3508000000001 > 50 > 0 > 2.30e-02 g/l > 3-methyl-[1,2,4]triazino[3,4-a]phthalazin-4-one > 0 > DB04931 > approved; investigational > Afamelanotide > Afamelanotide; Melanotan 1; Melanotan I; Melanotan-1; MT-I > Scenesse > Afamelanotide acetate $$$$