Ketcher 08211512042D 1 1.00000 0.00000 0 83 90 0 1 0 999 V2000 12.8095 -3.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4248 -2.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9698 -4.4110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1711 -2.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6433 -4.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4190 -1.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1361 -3.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9642 -5.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6375 -5.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4829 -3.9337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2964 -4.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1361 -2.9561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4656 -5.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2964 -5.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4626 -3.9165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4714 -6.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5021 -6.6294 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.4569 -5.8486 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6230 -4.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4626 -2.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3225 -7.2288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6319 -7.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2850 -7.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4507 -6.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7892 -3.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6230 -5.3599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1621 -6.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6433 -8.2179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7865 -6.7572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2850 -8.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9553 -4.3880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7950 -2.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0073 -7.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1562 -5.7566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8095 -8.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4511 -8.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1245 -8.7355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9553 -5.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0189 -8.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8527 -6.7285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9584 -8.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8209 -9.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6000 -8.2524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4511 -9.7246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1245 -9.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1100 -5.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7835 -5.8429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8584 -8.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1792 -8.6837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6981 -7.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9526 -7.2576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7662 -8.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6000 -7.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1100 -6.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2819 -5.3483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7038 -8.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5377 -6.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1336 -9.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4390 -9.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9265 -8.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9439 -7.2863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4366 -5.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5492 -8.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3888 -7.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1624 -11.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0756 -8.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6085 -5.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4366 -6.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3945 -8.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6085 -4.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7689 -5.8198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7747 -3.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4481 -3.8991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9351 -5.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9351 -4.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0955 -5.8142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1071 -3.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2674 -5.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2674 -4.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3022 -3.4391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8097 -6.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0232 -6.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9929 -6.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 6 0 0 1 5 1 0 0 0 2 4 1 0 0 0 2 6 1 6 0 0 3 7 1 0 0 0 3 8 1 0 0 0 5 9 1 0 0 0 5 10 2 0 0 0 7 11 1 0 0 0 7 12 2 0 0 0 9 13 1 0 0 0 11 14 1 0 0 0 11 15 1 0 0 0 11 80 1 1 0 0 16 13 1 1 0 0 14 17 1 0 0 0 14 18 1 1 0 0 15 19 1 0 0 0 15 20 1 0 0 0 16 21 1 0 0 0 16 22 1 0 0 0 17 23 1 0 0 0 18 24 1 0 0 0 19 25 1 0 0 0 19 26 2 0 0 0 21 27 1 0 0 0 22 28 1 0 0 0 22 29 2 0 0 0 30 23 1 6 0 0 25 31 1 0 0 0 25 32 1 1 0 0 27 33 1 0 0 0 27 34 2 0 0 0 28 35 1 0 0 0 30 36 1 0 0 0 30 37 1 0 0 0 31 38 1 0 0 0 33 39 2 0 0 0 33 40 1 0 0 0 35 41 1 0 0 0 35 42 1 1 0 0 36 43 1 0 0 0 36 44 2 0 0 0 37 41 1 0 0 0 37 45 1 0 0 0 38 46 1 0 0 0 38 47 2 0 0 0 39 48 1 0 0 0 39 49 1 0 0 0 40 50 2 0 0 0 41 51 2 0 0 0 43 52 1 0 0 0 43 53 1 0 0 0 46 54 1 1 0 0 46 55 1 0 0 0 48 56 2 0 0 0 50 56 1 0 0 0 50 57 1 0 0 0 52 58 1 0 0 0 52 59 1 6 0 0 52 60 1 0 0 0 54 61 1 0 0 0 55 62 1 0 0 0 56 63 1 0 0 0 57 64 2 0 0 0 58 59 1 0 0 0 58 65 1 6 0 0 60 61 1 0 0 0 60 66 2 0 0 0 62 67 1 0 0 0 62 68 2 0 0 0 63 69 2 0 0 0 64 69 1 0 0 0 67 70 2 0 0 0 67 71 1 0 0 0 70 72 1 0 0 0 70 73 1 0 0 0 71 74 2 0 0 0 72 75 2 0 0 0 74 75 1 0 0 0 74 76 1 0 0 0 75 77 1 0 0 0 76 78 2 0 0 0 77 79 2 0 0 0 78 79 1 0 0 0 24 81 1 0 0 0 24 82 1 0 0 0 81 83 1 0 0 0 M END > CHEBI:87401 > UK 63052 > A cyclodepsipeptide antibiotic that is isolated from Streptomyces sp. SNA15896 and also exhibits antitumour activity. > 3 > UK 63,052; SW-163G; Antibiotic UK 63052 > N,N'-{(1S,1'R,2S,2''S,8'R,11'S,14'R,17'S,21'R,24'S,27'S)-27'-[(butan-2-yl)sulfanyl]-2,2'',3',11',13',16',24',26'-octamethyl-2',5',9',12',15',18',22',25'-octaoxo-6',19'-dioxa-28'-thia-3',10',13',16',23',26'-hexaazadispiro[cyclopropane-1,4'-bicyclo[12.12.3]nonacosane-17',1''-cyclopropane]-8',21'-diyl}bis(3-hydroxyquinoline-2-carboxamide) > C56H68N10O14S2 > 1169.32800 > 1168.43579 > 0 > CCC(C)S[C@@H]1SC[C@@H]2N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]3(C[C@@H]3C)N(C)C(=O)[C@H]1N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]1(C[C@@H]1C)N(C)C2=O)NC(=O)c1nc2ccccc2cc1O)NC(=O)c1nc2ccccc2cc1O > InChI=1S/C56H68N10O14S2/c1-11-29(4)82-52-43-51(76)66(10)56(23-28(56)3)54(78)80-25-36(61-46(71)41-39(67)20-32-16-12-14-18-34(32)59-41)44(69)57-30(5)48(73)63(7)38(26-81-52)50(75)65(9)55(22-27(55)2)53(77)79-24-37(45(70)58-31(6)49(74)64(43)8)62-47(72)42-40(68)21-33-17-13-15-19-35(33)60-42/h12-21,27-31,36-38,43,52,67-68H,11,22-26H2,1-10H3,(H,57,69)(H,58,70)(H,61,71)(H,62,72)/t27-,28-,29?,30-,31-,36+,37+,38-,43+,52-,55-,56-/m0/s1 > VABRZWDEEDQLRD-VGGJGGOJSA-N > 120763-23-7 > 11250492 > 120763-23-7 > 19514719 $$$$