CDK 1030232202 104107 0 0 0 0 0 0 0 0999 V2000 4.3620 -2.8647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1840 -2.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1980 -1.9702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 -3.6059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3776 -1.1650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6489 -4.3694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5452 -3.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6405 -0.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1087 -5.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9473 -3.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3519 -4.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1984 0.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4738 -5.5812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6970 -5.6329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5816 0.8045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8059 0.8148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3896 -6.0810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1811 -6.2766 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5133 1.2393 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3120 1.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1583 -6.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3656 -6.1517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4806 -7.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2917 1.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1625 1.9860 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9381 -7.1756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9716 -6.5192 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9647 -7.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2961 -7.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0984 2.3147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1092 1.6239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6338 2.6632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3405 2.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7961 -6.4914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9159 -7.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2642 -8.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5957 -7.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9322 1.5682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5981 -6.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1752 -7.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6009 -7.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0797 -8.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7273 1.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0709 2.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8682 -7.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3449 -5.9474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0269 2.1166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4617 0.9721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8446 2.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4360 2.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0057 -5.4534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7694 -6.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1056 0.4562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9099 1.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5536 -4.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5639 -6.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3690 -7.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6323 -0.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6840 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2226 -5.3193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9661 -4.1221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7173 -8.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5501 -7.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2669 0.2671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0204 -0.9068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4826 0.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2263 -3.3393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7186 -4.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5061 -8.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1136 -8.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3922 -8.2859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2541 -1.6980 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7028 0.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0610 1.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3236 -2.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0315 -3.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8021 -5.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3877 -3.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1098 -7.8033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6912 -9.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2987 -9.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0648 -1.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1485 -2.5340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8986 -8.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0875 -9.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6022 -2.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3382 -0.7672 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 4 2 1 0 0 0 0 5 3 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 1 0 0 0 8 5 1 0 0 0 0 5 9 1 6 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 6 0 0 0 8 14 1 0 0 0 0 10 15 2 0 0 0 0 16 10 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 16 20 1 1 0 0 0 21 16 1 0 0 0 0 17 22 2 0 0 0 0 23 17 1 0 0 0 0 24 19 1 1 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 1 0 0 0 21 28 1 0 0 0 0 23 29 1 1 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 32 24 1 0 0 0 0 26 33 2 0 0 0 0 34 26 1 0 0 0 0 28 35 2 0 0 0 0 28 36 1 0 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 30 39 1 0 0 0 0 31 40 2 0 0 0 0 31 41 1 0 0 0 0 32 42 1 1 0 0 0 32 43 1 0 0 0 0 34 44 1 0 0 0 0 34 45 1 1 0 0 0 35 46 1 0 0 0 0 36 47 2 0 0 0 0 37 48 2 0 0 0 0 49 37 1 0 0 0 0 50 41 1 0 0 0 0 44 51 1 0 0 0 0 45 52 1 0 0 0 0 45 53 1 0 0 0 0 46 54 2 0 0 0 0 49 55 1 1 0 0 0 49 56 1 0 0 0 0 50 57 1 0 0 0 0 50 58 1 1 0 0 0 51 59 2 0 0 0 0 60 51 1 0 0 0 0 55 61 1 0 0 0 0 56 62 1 0 0 0 0 56 63 1 0 0 0 0 57 64 2 0 0 0 0 57 65 1 0 0 0 0 58 66 1 0 0 0 0 58 67 1 0 0 0 0 60 68 1 0 0 0 0 60 69 1 1 0 0 0 70 65 1 0 0 0 0 65 71 1 0 0 0 0 68 72 1 0 0 0 0 68 73 1 0 0 0 0 69 74 1 0 0 0 0 70 75 1 0 0 0 0 70 76 1 1 0 0 0 72 77 2 0 0 0 0 78 72 1 0 0 0 0 74 79 1 0 0 0 0 74 80 2 0 0 0 0 75 81 2 0 0 0 0 75 82 1 0 0 0 0 76 83 1 0 0 0 0 78 84 1 0 0 0 0 78 85 1 1 0 0 0 79 86 2 0 0 0 0 79 87 1 0 0 0 0 80 88 1 0 0 0 0 89 82 1 0 0 0 0 83 90 1 0 0 0 0 83 91 1 0 0 0 0 84 92 1 0 0 0 0 84 93 1 0 0 0 0 85 94 1 0 0 0 0 85 95 1 0 0 0 0 86 96 1 0 0 0 0 86 97 1 0 0 0 0 87 98 2 0 0 0 0 89 99 1 1 0 0 0 92100 2 0 0 0 0 96101 1 0 0 0 0 97102 2 0 0 0 0 99103 1 0 0 0 0 99104 1 0 0 0 0 47 54 1 0 0 0 0 87 88 1 0 0 0 0 89 92 1 0 0 0 0 98102 1 0 0 0 0 M END > CHEBI:217449 > Ohmyungsamycin A > 2 > (2S)-N-[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-27-[(1R)-1-hydroxyethyl]-6-[(R)-hydroxy(phenyl)methyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,15,18,24-penta(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide > C75H119N13O16 > 1458.852 > 1457.88977 > 0 > O=C1O[C@@H]([C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C)C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@@H](C(C)C)C(N([C@H](C(N([C@H](C(N[C@H](C(N[C@H](C(N[C@H]1C(C)C)=O)[C@H](O)C2=CC=CC=C2)=O)C(C)C)=O)CC=3C4=C(OC)C=CC=C4NC3)C)=O)C(C)C)C)=O)CC(C)C)C)C(C)C)[C@H](O)C)C)C > InChI=1S/C75H119N13O16/c1-36(2)33-49-64(91)80-57(41(11)12)72(99)87(22)61(43(15)16)74(101)86(21)50(34-47-35-77-48-31-28-32-51(103-24)52(47)48)65(92)78-54(38(5)6)68(95)84-60(63(90)46-29-26-25-27-30-46)69(96)82-58(42(13)14)75(102)104-45(18)59(83-67(94)55(39(7)8)79-66(93)53(76-19)37(3)4)73(100)88(23)62(44(17)89)70(97)81-56(40(9)10)71(98)85(49)20/h25-32,35-45,49-50,53-63,76-77,89-90H,33-34H2,1-24H3,(H,78,92)(H,79,93)(H,80,91)(H,81,97)(H,82,96)(H,83,94)(H,84,95)/t44-,45-,49+,50+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63-/m1/s1 > LPGQEQIUSHQVNJ-FNWLGHLBSA-N $$$$