CDK 1030232201 75 80 0 0 0 0 0 0 0 0999 V2000 5.3291 6.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0439 6.8834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5717 7.5175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2309 7.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9456 7.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7030 6.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4734 8.4316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1325 7.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8901 6.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6048 7.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3622 5.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6475 5.1211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7323 4.2851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3467 -2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0478 3.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1694 -2.2072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0111 -3.0217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3639 4.3530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9330 3.0746 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2106 -3.2213 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5061 2.4812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1484 2.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0958 -4.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5975 -2.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1705 1.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3186 2.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5353 3.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7797 -4.4996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3813 -4.4507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3461 1.6987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5578 0.9991 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7068 4.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2493 3.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6502 -4.1489 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4357 -5.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3703 0.8558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0653 0.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3680 -3.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1199 -4.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5418 0.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2524 0.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8983 -2.7416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5555 -3.2303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3075 -4.6376 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3068 -0.2602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7004 -0.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8399 1.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1313 -2.5628 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0252 -3.8623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7771 -5.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8003 -1.2355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1472 -0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0533 0.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7866 -1.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0330 0.9608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4135 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3112 -2.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2127 -3.7190 0.0000 O 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 -0.7207 -0.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1192 -1.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5801 1.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2140 -1.5880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8237 -1.9866 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 -0.6345 -1.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3647 1.2579 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0281 2.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8351 2.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1563 -1.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0035 -2.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1717 1.4294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9168 0.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 12 11 1 1 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 19 15 1 0 0 0 0 20 17 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 1 0 0 0 20 23 1 0 0 0 0 20 24 1 6 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 25 30 2 0 0 0 0 31 25 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 34 29 1 1 0 0 0 29 35 1 0 0 0 0 31 36 1 0 0 0 0 31 37 1 1 0 0 0 34 38 1 0 0 0 0 34 39 1 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 38 42 2 0 0 0 0 38 43 1 0 0 0 0 44 39 1 0 0 0 0 40 45 2 0 0 0 0 46 40 1 0 0 0 0 41 47 1 0 0 0 0 41 48 2 0 0 0 0 49 43 1 0 0 0 0 50 43 1 0 0 0 0 44 51 1 6 0 0 0 46 52 1 0 0 0 0 46 53 1 1 0 0 0 47 54 2 0 0 0 0 47 55 1 0 0 0 0 48 56 1 0 0 0 0 49 57 1 0 0 0 0 49 58 1 1 0 0 0 50 59 1 6 0 0 0 53 60 1 0 0 0 0 54 61 1 0 0 0 0 55 62 2 0 0 0 0 56 63 1 0 0 0 0 57 64 2 0 0 0 0 58 65 1 0 0 0 0 60 66 2 0 0 0 0 61 67 2 0 0 0 0 68 63 1 1 0 0 0 63 69 1 0 0 0 0 63 70 1 0 0 0 0 65 71 1 0 0 0 0 65 72 1 0 0 0 0 66 73 1 0 0 0 0 68 74 1 0 0 0 0 68 75 1 0 0 0 0 9 10 1 0 0 0 0 44 50 1 0 0 0 0 52 57 1 0 0 0 0 54 56 1 0 0 0 0 62 67 1 0 0 0 0 74 75 1 0 0 0 0 M CHG 1 2 1 M CHG 1 3 -1 M END > CHEBI:212308 > Ilamycin C2 > 2 > (2S,5S,8S,11S,14S,17S,20S,22S,23S)-5-[(E)-but-2-enyl]-23-hydroxy-14-[(4-hydroxy-3-nitrophenyl)methyl]-10,17,19,22-tetramethyl-2,11-bis(2-methylpropyl)-8-[[1-[2-[(2S)-oxiran-2-yl]propan-2-yl]indol-3-yl]methyl]-1,4,7,10,13,16,19-heptazabicyclo[18.3.1]tetracosane-3,6,9,12,15,18,24-heptone > C54H75N9O12 > 1042.245 > 1041.55352 > 0 > O=[N+]([O-])C1=C(O)C=CC(=C1)C[C@@H]2NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](NC([C@@H](N3C([C@@H](N(C([C@@H](NC2=O)C)=O)C)C[C@H](C)[C@@H]3O)=O)CC(C)C)=O)C/C=C/C)CC=4C5=C(C=CC=C5)N(C4)C([C@@H]6OC6)(C)C)C)CC(C)C > InChI=1S/C54H75N9O12/c1-12-13-17-36-46(65)58-38(26-34-27-61(54(8,9)45-28-75-45)39-18-15-14-16-35(34)39)52(71)59(10)41(21-29(2)3)48(67)57-37(24-33-19-20-44(64)40(25-33)63(73)74)47(66)55-32(7)51(70)60(11)43-23-31(6)50(69)62(53(43)72)42(22-30(4)5)49(68)56-36/h12-16,18-20,25,27,29-32,36-38,41-43,45,50,64,69H,17,21-24,26,28H2,1-11H3,(H,55,66)(H,56,68)(H,57,67)(H,58,65)/b13-12+/t31-,32-,36-,37-,38-,41-,42-,43-,45+,50-/m0/s1 > JSZUQPCUWLSQDN-JMSZFDLWSA-N $$$$