CDK 1029232201 92101 0 0 0 0 0 0 0 0999 V2000 11.2792 -8.7136 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.6428 -8.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9766 -9.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9469 -8.6316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6178 -7.1742 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1532 -9.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4197 -10.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4814 -6.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4390 -7.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4427 -10.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1732 -5.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7817 -6.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9893 -10.7728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7877 -10.6565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9149 -5.2338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6654 -4.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3030 -5.6732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6029 -6.2665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0402 -11.0056 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8405 -4.7019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9344 -3.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0694 -11.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3356 -11.7759 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5998 -3.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2759 -3.4400 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7339 -12.0547 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4564 -10.7491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -12.4169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1504 -11.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6157 -3.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9134 -11.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7419 -11.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4458 -12.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6698 -11.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7952 -3.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1006 -2.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8538 -10.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2606 -12.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4846 -11.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4596 -2.8256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7811 -3.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7650 -2.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4047 -11.3627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1952 -10.1738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7800 -12.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9445 -2.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3816 -4.3383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6589 -9.5470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6090 -1.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5717 -4.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4706 -3.3626 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2698 -8.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9777 -10.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0215 -0.6900 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8020 -1.2330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 -5.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5045 -9.1276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0462 -8.0254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0402 -10.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4694 -0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8231 -5.8253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8912 -4.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9985 -7.2018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3590 -11.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7839 -11.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0834 -6.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5074 -5.5999 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1736 -7.1910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4215 -12.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8464 -12.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7520 -7.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7704 -6.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1652 -12.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1551 -8.6198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 -7.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2277 -13.3030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5238 -7.1697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 O 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 2 4 2 0 0 0 0 5 2 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 1 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 19 14 1 1 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 19 22 1 0 0 0 0 23 19 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 1 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 30 35 2 0 0 0 0 30 36 1 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 34 39 2 0 0 0 0 35 40 1 0 0 0 0 35 41 1 0 0 0 0 36 42 2 0 0 0 0 37 43 2 0 0 0 0 37 44 1 0 0 0 0 38 45 2 0 0 0 0 40 46 2 0 0 0 0 41 47 1 0 0 0 0 41 48 2 0 0 0 0 49 44 1 0 0 0 0 46 50 1 0 0 0 0 47 51 2 0 0 0 0 48 52 1 0 0 0 0 49 53 1 0 0 0 0 49 54 1 1 0 0 0 50 55 1 0 0 0 0 50 56 2 0 0 0 0 51 57 1 0 0 0 0 53 58 2 0 0 0 0 53 59 1 0 0 0 0 54 60 1 0 0 0 0 55 61 1 0 0 0 0 56 62 1 0 0 0 0 57 63 1 0 0 0 0 57 64 2 0 0 0 0 65 59 1 1 0 0 0 60 66 2 0 0 0 0 60 67 1 0 0 0 0 62 68 1 0 0 0 0 63 69 2 0 0 0 0 64 70 1 0 0 0 0 71 65 1 0 0 0 0 66 72 1 0 0 0 0 67 73 2 0 0 0 0 68 74 2 0 0 0 0 68 75 1 0 0 0 0 71 76 1 0 0 0 0 71 77 1 6 0 0 0 72 78 2 0 0 0 0 75 79 1 0 0 0 0 76 80 2 0 0 0 0 76 81 1 0 0 0 0 78 82 1 0 0 0 0 79 83 1 0 0 0 0 79 84 2 0 0 0 0 81 85 1 0 0 0 0 83 86 2 0 0 0 0 83 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 88 90 2 0 0 0 0 89 91 2 0 0 0 0 89 92 1 0 0 0 0 4 6 1 0 0 0 0 24 25 1 0 0 0 0 31 32 2 0 0 0 0 39 45 1 0 0 0 0 42 46 1 0 0 0 0 51 52 1 0 0 0 0 61 62 2 0 0 0 0 65 69 1 0 0 0 0 69 70 1 0 0 0 0 73 78 1 0 0 0 0 M END > CHEBI:202447 > Thiomuracin G > 2 > 2-[[1-hydroxy-2-[[hydroxy-[2-[(18S,25S,32S,35S)-16,23,30,33-tetrahydroxy-18-(2-hydroxy-2-iminoethyl)-35-[(2R)-4-hydroxy-3-oxobutan-2-yl]-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,16,19(41),21,23,26(40),28,30,33,36(39)-heptadecaen-8-yl]-1,3-thiazol-4-yl]methylidene]amino]prop-2-enylidene]amino]prop-2-enoic acid > C59H50N14O13S6 > 1355.490 > 1354.20060 > 0 > S1C2=NC(=C1C)C(=O)N[C@H](C=3SC=C(N3)C(=O)N[C@H](C(=O)N[C@@H]([C@H](C(=O)CO)C)C4=NC(C5=NC(C6=C(C7=NC(C(N[C@H]2CC(=O)N)=O)=CS7)C=CC(=N6)C=8SC=C(N8)C(=O)NC(C(=O)NC(C(=O)O)=C)=C)=CS5)=CS4)CC9=CC=C(O)C=C9)[C@H](O)C%10=CC=CC=C%10 > InChI=1S/C59H50N14O13S6/c1-24(40(76)18-74)42-57-70-39(23-91-57)55-66-35(19-88-55)44-31(14-15-32(63-44)54-68-36(21-89-54)49(81)61-25(2)47(79)62-26(3)59(85)86)53-67-37(20-87-53)51(83)65-34(17-41(60)77)56-73-43(27(4)92-56)52(84)72-45(46(78)29-8-6-5-7-9-29)58-69-38(22-90-58)50(82)64-33(48(80)71-42)16-28-10-12-30(75)13-11-28/h5-15,19-24,33-34,42,45-46,74-75,78H,2-3,16-18H2,1,4H3,(H2,60,77)(H,61,81)(H,62,79)(H,64,82)(H,65,83)(H,71,80)(H,72,84)(H,85,86)/t24-,33-,34-,42-,45-,46+/m0/s1 > MBPATICGTRJTMR-PWKTXWFVSA-N $$$$