Mrv1572004121621332D 81 84 0 0 0 0 999 V2000 1.7182 -3.8234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7281 -4.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4277 -3.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1469 -3.8063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4178 -2.5774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2471 -4.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0561 -4.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4600 -4.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9007 -3.4565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8986 -2.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6120 -2.2172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1831 -2.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3275 -2.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0410 -2.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7565 -2.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0389 -1.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8944 -0.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8923 -0.1565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1810 -1.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6058 0.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1768 0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1747 1.0792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4634 -0.1601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8882 1.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8861 2.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6037 1.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4592 1.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4571 2.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7416 2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1706 2.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0282 2.3113 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0303 1.4863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3127 2.7220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3106 3.5470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4049 3.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0240 3.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4069 4.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2244 2.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6263 1.5757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6475 3.0045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4512 1.5634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2033 0.8674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3784 0.8796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0446 0.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8695 0.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3573 -0.5492 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1822 -0.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6052 0.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5841 -1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4072 -1.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8091 -2.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3860 -2.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5568 -2.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1588 -1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7869 -3.4389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6118 -3.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8743 2.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6992 2.2596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4724 2.9923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1222 2.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1011 1.5391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9260 1.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9471 2.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3701 3.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3490 2.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6781 0.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8573 0.0262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8532 0.8430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6159 -0.3076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5376 -1.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7322 -1.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3130 -0.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3276 0.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3219 0.9347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0449 -0.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7565 0.1195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0505 -1.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3993 3.4242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6099 -1.3922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5123 2.7127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3165 -4.3633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 3 1 0 0 0 0 3 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 1 0 0 0 0 9 4 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 6 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 1 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 6 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 6 0 0 0 35 37 1 0 0 0 0 39 38 1 0 0 0 0 38 40 2 0 0 0 0 39 41 1 6 0 0 0 42 39 1 0 0 0 0 42 48 1 6 0 0 0 42 43 1 0 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 47 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 49 1 0 0 0 0 52 55 1 0 0 0 0 55 56 1 0 0 0 0 46 1 1 0 0 0 0 41 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 2 0 0 0 0 58 60 1 6 0 0 0 58 61 1 0 0 0 0 61 62 1 0 0 0 0 60 63 1 0 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 61 66 1 0 0 0 0 67 66 1 6 0 0 0 66 68 2 0 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 67 1 0 0 0 0 69 73 1 0 0 0 0 73 74 2 0 0 0 0 73 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 33 78 1 1 0 0 0 11 79 1 0 0 0 0 17 79 1 0 0 0 0 33 80 1 0 0 0 0 38 80 1 0 0 0 0 4 81 1 6 0 0 0 M END > DB04977 > drugbank > [H][C@@]12CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@@H](OC(=O)C[C@H](O)[C@]([H])(NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]1CCCN1C(=O)C(C)=O)[C@@H](C)OC(=O)[C@H](CC1=CC=C(OC)C=C1)N(C)C2=O)[C@@H](C)CC)C(C)C > InChI=1S/C57H87N7O15/c1-15-33(8)46-44(66)29-45(67)79-49(32(6)7)48(68)34(9)50(69)58-39(26-30(2)3)54(73)64-25-17-19-41(64)56(75)62(13)43(28-37-20-22-38(77-14)23-21-37)57(76)78-36(11)47(52(71)59-46)60-51(70)42(27-31(4)5)61(12)55(74)40-18-16-24-63(40)53(72)35(10)65/h20-23,30-34,36,39-44,46-47,49,66H,15-19,24-29H2,1-14H3,(H,58,69)(H,59,71)(H,60,70)/t33-,34-,36+,39-,40-,41-,42+,43-,44-,46+,47-,49-/m0/s1 > UUSZLLQJYRSZIS-LXNNNBEUSA-N > C57H87N7O15 > 1110.357 > 1109.626015129 > 13 > 166 > 117.16534090624663 > 0 > 4 > 0 > 0 > (2R)-N-[(3S,6R,7S,10R,11S,15S,17S,20S,25aS)-10-[(2S)-butan-2-yl]-11-hydroxy-3-[(4-methoxyphenyl)methyl]-2,6,17-trimethyl-20-(2-methylpropyl)-1,4,8,13,16,18,21-heptaoxo-15-(propan-2-yl)-docosahydro-1H-pyrrolo[2,1-f]1,15-dioxa-4,7,10,20-tetraazacyclotricosan-7-yl]-4-methyl-2-{N-methyl-1-[(2S)-1-(2-oxopropanoyl)pyrrolidin-2-yl]formamido}pentanamide > 3.07 > 3.9754653939999987 > -4.74 > 1 > 4 > 0 > 11.967698706083844 > 10.90762446015096 > -3.0995749908983656 > 284.73999999999995 > 288.1391000000001 > 15 > 0 > 2.01e-02 g/l > (2R)-N-[(3S,6R,7S,10R,11S,15S,17S,20S,25aS)-10-[(2S)-butan-2-yl]-11-hydroxy-15-isopropyl-3-[(4-methoxyphenyl)methyl]-2,6,17-trimethyl-20-(2-methylpropyl)-1,4,8,13,16,18,21-heptaoxo-tetradecahydro-3H-pyrrolo[2,1-f]1,15-dioxa-4,7,10,20-tetraazacyclotricosan-7-yl]-4-methyl-2-{N-methyl-1-[(2S)-1-(2-oxopropanoyl)pyrrolidin-2-yl]formamido}pentanamide > 0 > DB04977 > investigational > Plitidepsin > Dehydrodidemnin B; Plitidepsin; Plitidepsina; Plitidepsine; Plitidepsium > Aplidin; Aplidine $$$$