Mrv0541 03201414452D 142149 0 0 0 0 999 V2000 8.3915 -1.1573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1477 -1.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6816 -1.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4789 -0.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3175 -2.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6981 -0.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9666 -1.1573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6816 -2.3970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2866 -0.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1045 -2.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7053 -2.8497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9666 -0.3342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1045 -3.3796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2516 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6816 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3895 -3.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5365 -0.3342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2516 0.9055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6816 0.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3895 -4.6142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6745 -3.3796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5365 -1.1573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3915 1.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9666 1.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6745 -5.0309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1045 -5.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8266 -1.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2516 -2.5051 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3915 2.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9666 2.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9595 -4.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8196 -4.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1116 -1.1573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8266 -2.3970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8863 -3.3847 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2187 -2.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6816 2.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2496 -5.0309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9595 -3.7911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5346 -5.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8196 -3.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1116 -0.3342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1044 -3.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5344 -4.6142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2496 -5.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2497 -4.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5346 -3.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3965 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8266 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1044 -4.6142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8194 -5.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5344 -6.2655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2497 -3.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6815 -0.3342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3965 0.9055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8266 0.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3894 -5.0309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8194 -5.8539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5951 -6.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9665 0.0825 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5365 1.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1116 1.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6743 -4.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 -7.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2514 -0.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9665 0.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5365 2.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1116 2.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6743 -3.7911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9592 -5.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4746 -7.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2514 -1.6203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5363 0.0825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2514 1.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6815 1.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8266 2.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9592 -3.3796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2916 -3.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8917 -8.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6701 -2.2016 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7812 -3.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0004 -2.3404 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4041 -7.9477 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0450 -1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1022 -2.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -4.6451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0662 -3.4054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6151 -7.1554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1191 -8.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 -2.2067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 -0.9670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0662 -5.0566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4963 -5.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -6.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8290 -7.9477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1191 -9.1823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 -1.7900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3512 -4.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4963 -5.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -5.9157 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0451 -7.1554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1901 -2.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 -0.9670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3639 -5.0566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3512 -3.8169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2062 -6.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8156 -5.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0451 -5.5041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8999 -1.7900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1849 -3.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2919 -0.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1849 -0.5554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3639 -5.8797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9864 -4.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2062 -7.1194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9212 -5.8797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1314 -5.5556 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0451 -4.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6202 -2.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4232 -0.5246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2919 0.7100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0789 -6.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9864 -3.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5810 -5.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.2644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7550 -4.2644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6202 -3.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8917 -6.1317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8629 -7.0885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3227 -3.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.4413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4041 -4.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8999 -3.4413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3032 -6.8468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3227 -3.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5450 -4.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8937 -2.8086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5450 -3.3847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8300 -4.6245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8266 -0.7457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 -1.3785 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 6 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 9 1 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 6 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 6 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 22141 1 1 0 0 0 23 29 1 0 0 0 0 24 30 2 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 27 34 2 0 0 0 0 28 35 1 6 0 0 0 28 36 1 0 0 0 0 29 37 2 0 0 0 0 30 37 1 0 0 0 0 31 38 1 0 0 0 0 31 39 2 0 0 0 0 32 40 2 0 0 0 0 32 41 1 0 0 0 0 33 42 1 0 0 0 0 35 43 1 0 0 0 0 38 44 1 0 0 0 0 38 45 1 6 0 0 0 40 46 1 0 0 0 0 41 47 2 0 0 0 0 42 48 1 0 0 0 0 42 49 1 6 0 0 0 50 43 1 1 0 0 0 44 51 1 0 0 0 0 45 52 1 0 0 0 0 46 53 2 0 0 0 0 47 53 1 0 0 0 0 48 54 1 0 0 0 0 48 55 2 0 0 0 0 49 56 1 0 0 0 0 50 51 1 0 0 0 0 50 57 1 0 0 0 0 51 58 2 0 0 0 0 52 59 1 0 0 0 0 54 60 1 0 0 0 0 56 61 2 0 0 0 0 56 62 1 0 0 0 0 57 63 1 0 0 0 0 59 64 1 0 0 0 0 60 65 1 0 0 0 0 60 66 1 6 0 0 0 61 67 1 0 0 0 0 62 68 2 0 0 0 0 63 69 1 0 0 0 0 63 70 2 0 0 0 0 64 71 1 0 0 0 0 65 72 1 0 0 0 0 65 73 2 0 0 0 0 66 74 1 0 0 0 0 66 75 1 0 0 0 0 67 76 2 0 0 0 0 68 76 1 0 0 0 0 69 77 1 0 0 0 0 69 78 1 6 0 0 0 71 79 1 0 0 0 0 72 80 1 0 0 0 0 77 81 1 0 0 0 0 78 82 1 0 0 0 0 79 83 1 0 0 0 0 80 84 1 0 0 0 0 80 85 1 1 0 0 0 81 86 1 0 0 0 0 81 87 2 0 0 0 0 82 85 1 0 0 0 0 83 88 1 0 0 0 0 83 89 1 1 0 0 0 84 90 1 0 0 0 0 84 91 2 0 0 0 0 86 92 1 0 0 0 0 86 93 1 6 0 0 0 88 94 1 0 0 0 0 89 95 1 0 0 0 0 89 96 2 0 0 0 0 90 97 1 0 0 0 0 92 98 1 0 0 0 0 93 99 1 0 0 0 0 94100 1 0 0 0 0 94101 2 0 0 0 0 97102 1 0 0 0 0 97103 1 0 0 0 0 97142 1 1 0 0 0 98104 1 0 0 0 0 98105 2 0 0 0 0 99106 1 0 0 0 0 100107 1 6 0 0 0 100108 1 0 0 0 0 102109 1 0 0 0 0 102110 2 0 0 0 0 103111 1 0 0 0 0 103112 1 1 0 0 0 104113 1 0 0 0 0 104114 1 1 0 0 0 106115 2 0 0 0 0 106116 1 0 0 0 0 107117 1 0 0 0 0 107118 1 0 0 0 0 108119 1 0 0 0 0 109120 1 0 0 0 0 111121 1 0 0 0 0 111122 2 0 0 0 0 113123 1 0 0 0 0 114124 1 0 0 0 0 117125 1 0 0 0 0 119126 1 0 0 0 0 119127 2 0 0 0 0 120128 1 0 0 0 0 123129 1 0 0 0 0 123130 2 0 0 0 0 124131 1 0 0 0 0 129125 1 1 0 0 0 126132 1 0 0 0 0 126133 1 1 0 0 0 128132 1 0 0 0 0 128134 2 0 0 0 0 129135 1 0 0 0 0 131136 1 0 0 0 0 133137 1 0 0 0 0 136138 1 0 0 0 0 137139 2 0 0 0 0 137140 1 0 0 0 0 M END > CHEBI:77834 > lancovutide > A 19-membered heterodetic cyclic peptide that is isolated from Streptoverticillium cinnamoneus. It exhibits antiproliferative properties and induces apoptosis in tumour cells and has been used for treatment of cystic fibrosis. > 3 > Moli1901; Leucopeptin; Duramycin; Antibiotic PA 48009 > lancovutide > C89H125N23O25S3 > 2013.27900 > 2011.83791 > 0 > CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3CNCCCC[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CSC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSC4C)C(=O)N[C@@H](CS[C@H]2C)C(=O)N3)NC1=O)[C@@H](O)C(O)=O)C(O)=O > InChI=1S/C89H125N23O25S3/c1-44(2)67-85(131)107-60-42-138-41-59-80(126)106-61-43-140-46(4)69(87(133)103-56(76(122)108-67)35-49-23-12-7-13-24-49)109-77(123)55(34-48-21-10-6-11-22-48)102-83(129)62-27-18-32-112(62)66(116)39-96-73(119)54(33-47-19-8-5-9-20-47)101-79(125)58(104-81(61)127)37-94-31-17-15-26-53(88(134)135)100-86(132)68(110-78(124)57(36-64(93)114)97-65(115)38-95-84(130)70(111-82(60)128)71(117)89(136)137)45(3)139-40-50(91)72(118)98-51(25-14-16-30-90)74(120)99-52(75(121)105-59)28-29-63(92)113/h5-13,19-24,44-46,50-62,67-71,94,117H,14-18,25-43,90-91H2,1-4H3,(H2,92,113)(H2,93,114)(H,95,130)(H,96,119)(H,97,115)(H,98,118)(H,99,120)(H,100,132)(H,101,125)(H,102,129)(H,103,133)(H,104,127)(H,105,121)(H,106,126)(H,107,131)(H,108,122)(H,109,123)(H,110,124)(H,111,128)(H,134,135)(H,136,137)/t45?,46-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59+,60-,61-,62-,67-,68+,69+,70-,71+/m0/s1 > SFWLDKQAUHFCBS-WWXQEMPQSA-N > 15778774 > DB05029 > 19747007; 20873825; 21091780; 22534031; 22543977; 23123139; 23804327 $$$$