Showing NP-Card for Thiomycalolide B (NP0082924)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-29 03:59:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-29 03:59:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0082924 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Thiomycalolide B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Thiomycalolide B is found in Mycales sp. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0082924 (Thiomycalolide B)Mrv1652304292205592D 93 96 0 0 1 0 999 V2000 18.3750 -5.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4626 -5.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7095 -4.8096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1564 -5.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5678 -6.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0476 -5.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2254 -5.4129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9069 -4.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5323 -4.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2373 -4.5423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1510 -3.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5053 -3.3235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7942 -2.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6184 -2.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8389 -3.3816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8010 -1.4393 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.0898 -0.6665 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5617 0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9495 0.5632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1871 0.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9267 0.9139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.7339 1.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5582 1.0482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.3476 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0525 0.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5660 1.0256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6288 -0.2104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0401 -0.9256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.2607 -1.7206 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.2766 -2.5454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.0869 -3.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7035 -4.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1505 -4.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0970 -2.6330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4313 -3.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0770 -1.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8012 -0.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9059 0.2112 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.6670 0.5297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.3233 0.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0844 0.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7407 -0.1516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.6360 -0.9699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2923 -1.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0533 -1.1513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1875 -2.2881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.8439 -2.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7391 -3.6063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3955 -4.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4265 -2.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3218 -3.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5018 0.1669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.1581 -0.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6065 0.9852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.9502 1.4850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.0549 2.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3986 2.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5033 3.6216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.8470 4.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2644 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3691 4.7583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1891 1.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3675 1.3036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4723 2.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2333 2.4404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8160 2.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7717 1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2496 0.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3543 1.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6971 1.8614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6567 1.6934 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.8465 1.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5765 2.6289 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7663 2.7848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4963 3.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0364 4.1880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6862 3.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4161 4.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6060 4.6557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3359 5.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5258 5.5912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8760 6.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0659 4.0321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1166 3.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9267 3.0966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8465 4.0321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3866 4.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1166 5.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3064 5.5912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6567 6.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3593 -0.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9896 -1.2900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4546 -1.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 2 33 1 0 0 0 0 30 34 1 1 0 0 0 34 35 1 0 0 0 0 29 36 1 1 0 0 0 28 37 1 6 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 6 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 46 50 1 6 0 0 0 50 51 1 0 0 0 0 42 52 1 0 0 0 0 52 53 1 1 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 60 61 2 0 0 0 0 55 62 1 6 0 0 0 54 63 1 6 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 39 67 1 6 0 0 0 38 68 1 6 0 0 0 68 69 1 0 0 0 0 23 70 1 6 0 0 0 21 71 1 6 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 6 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 2 0 0 0 0 80 82 1 0 0 0 0 79 83 1 6 0 0 0 73 84 1 0 0 0 0 84 85 2 0 0 0 0 84 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 17 91 1 6 0 0 0 16 92 1 1 0 0 0 92 93 1 0 0 0 0 M END 3D MOL for NP0082924 (Thiomycalolide B)RDKit 3D 184187 0 0 0 0 0 0 0 0999 V2000 8.9472 3.1312 -5.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9843 3.4926 -3.8555 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4109 2.7001 -2.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0431 1.3916 -2.7214 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0673 0.5968 -3.8417 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3637 0.0594 -4.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3101 0.5861 -1.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9705 -0.5879 -1.8875 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9837 1.1240 -0.4214 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2368 0.2269 0.4978 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8050 0.6430 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5972 0.1057 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1327 -1.2774 0.5358 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9811 -2.4010 0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6778 -1.5285 0.9040 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7539 -0.6738 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2766 -0.9314 0.4188 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4356 -0.0277 -0.3905 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 0.8319 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4123 2.0724 -0.2678 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5479 0.3470 0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6063 1.4265 0.9753 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9685 2.5946 1.4042 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2768 1.5968 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7439 1.1383 -0.2804 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7516 2.5037 -0.9069 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.5005 2.3252 -0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9412 2.5232 0.7779 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5386 3.8957 1.1280 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5530 4.8655 1.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7424 4.5096 1.2961 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1492 6.2320 1.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2453 7.2259 1.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7680 7.4256 0.2734 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.3194 6.2822 -0.3715 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6330 7.9164 -0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3256 7.3656 -1.6325 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9071 9.0118 -0.1354 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3583 1.5992 1.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6006 2.0745 2.6701 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5821 0.1786 1.7392 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9713 -0.6528 2.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4321 -0.2491 4.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2328 0.6839 4.3058 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9595 -0.9331 5.2374 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8550 -0.0619 -1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3535 -1.2839 -0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8846 -1.6492 0.4988 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3972 -2.1709 -1.1525 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5028 -1.4812 -1.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7462 -3.1432 -2.1402 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3970 -3.1287 -3.3667 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5253 -2.7239 -4.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7332 -4.5336 -1.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6611 -5.3639 -0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0302 -6.4747 -0.7014 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7773 -6.4031 -1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5753 -5.1961 -1.5962 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6428 -7.3449 -0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5843 -8.6865 -0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2937 -9.0072 -0.7321 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5707 -7.9704 -1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3897 -6.9089 -1.1498 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1324 -7.8104 -1.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0414 -8.5714 -0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0049 -7.8488 -1.2517 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6584 -6.6899 -1.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6661 -6.6393 -1.6609 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4158 -5.5569 -2.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9416 -4.3288 -2.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4219 -4.0529 -1.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5460 -2.5217 -1.3780 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2988 -1.9403 -2.3081 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3175 -1.2405 -3.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1171 -2.3398 0.0508 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2899 -2.7889 0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4922 -1.3855 2.2827 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1353 -2.5769 2.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7499 0.2835 1.8540 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0929 -0.6047 2.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2356 1.5397 2.4769 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3890 1.0601 3.9221 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5966 1.5555 4.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7499 1.0915 6.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7222 2.4021 4.6605 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5885 2.0526 2.2778 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7247 3.4091 3.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3809 2.0704 1.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0505 3.1730 0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8813 3.3920 -0.3496 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3571 2.3145 -1.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3733 4.7302 -0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1188 4.9288 -1.6170 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4044 2.2048 -5.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4350 3.9494 -5.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8519 3.1691 -5.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4468 3.3106 -1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3047 2.6009 -3.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0826 1.4670 -2.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2641 -0.5507 -4.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1265 0.8383 -4.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6177 -0.6107 -3.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3192 -0.7440 0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7303 0.4982 -0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7598 1.7947 0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7265 0.7557 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4247 0.2845 1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1197 -1.4064 -0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4698 -3.3598 0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0354 -2.4609 2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9504 -2.4300 0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5004 -2.5892 0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8674 0.4203 0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8929 -0.8953 -0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0957 -0.7338 1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2281 0.1098 1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0026 -0.5694 0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3373 1.1743 1.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5492 2.3736 2.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7148 1.0255 -1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2926 2.6755 -0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9717 0.8826 0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0522 3.0719 -1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8986 1.3394 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0668 2.4748 0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5177 4.1143 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3342 6.5386 1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6457 6.2683 2.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0658 6.8975 2.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8714 8.2328 2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5279 8.2543 0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1323 6.6042 -0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6382 5.8835 -1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2981 9.8980 0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1746 -0.2610 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2011 -1.7010 2.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8618 -0.4717 2.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6718 -1.1854 5.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4365 0.2332 -2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8240 -0.2824 -1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8489 -2.7966 -0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9133 -2.1919 -2.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3208 -1.2485 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2561 -0.5268 -2.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7108 -2.8187 -2.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0371 -2.7094 -5.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0884 -1.7372 -4.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6970 -3.4700 -4.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6980 -5.0977 -0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4218 -9.3424 -0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0503 -9.5835 -0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4057 -5.6779 -2.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5591 -3.5055 -2.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1384 -4.3499 -2.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6382 -4.5286 -0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6220 -2.2714 -1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4734 -0.8274 -3.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9345 -1.8955 -3.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9684 -0.4265 -2.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6835 -3.0912 0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3551 -2.1120 1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2260 -2.8359 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1152 -3.8055 1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1998 -3.0219 2.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9199 -3.3569 2.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1357 -2.4591 4.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7899 -0.3122 1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7458 -0.6440 3.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1280 -0.3094 3.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1843 -1.6948 2.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4674 2.3006 2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7984 1.1122 6.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5440 1.7071 6.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0880 0.0160 6.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3129 1.4193 3.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7743 3.5718 3.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2368 4.2221 2.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1760 3.2465 3.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4999 1.2383 0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9457 4.0539 1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4836 2.3060 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9464 1.3357 -0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2299 2.5006 -2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0788 5.5289 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 4 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 49 50 1 0 49 51 1 0 51 52 1 0 52 53 1 0 51 54 1 0 54 55 2 0 55 56 1 0 56 57 1 0 57 58 2 0 57 59 1 0 59 60 2 0 60 61 1 0 61 62 1 0 62 63 2 0 62 64 1 0 64 65 2 0 65 66 1 0 66 67 1 0 67 69 1 0 69 70 2 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 72 75 1 0 75 76 1 0 67 68 2 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 38 1 0 36 37 2 0 28 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 43 45 1 0 43 44 2 0 15 77 1 0 77 78 1 0 10 79 1 0 79 80 1 0 79 81 1 0 81 82 1 0 82 83 1 0 83 84 1 0 83 85 2 0 81 86 1 0 86 87 1 0 86 88 1 0 88 89 2 0 89 90 1 0 90 91 1 0 90 92 1 0 92 93 2 0 75 17 1 0 58 54 1 0 63 59 1 0 68 64 1 0 1 94 1 0 1 95 1 0 1 96 1 0 3 97 1 0 3 98 1 0 4 99 1 1 6100 1 0 6101 1 0 6102 1 0 10103 1 6 11104 1 0 11105 1 0 12106 1 0 12107 1 0 13108 1 6 14109 1 0 14110 1 0 14111 1 0 15112 1 6 16113 1 0 16114 1 0 17115 1 1 21116 1 0 21117 1 0 22118 1 1 23119 1 0 24120 1 0 24121 1 0 25122 1 1 46139 1 0 46140 1 0 49141 1 1 50142 1 0 50143 1 0 50144 1 0 51145 1 6 53146 1 0 53147 1 0 53148 1 0 55149 1 0 60150 1 0 65151 1 0 69152 1 0 70153 1 0 71154 1 0 71155 1 0 72156 1 1 74157 1 0 74158 1 0 74159 1 0 75160 1 1 76161 1 0 76162 1 0 76163 1 0 27123 1 0 27124 1 0 28125 1 6 29126 1 0 32127 1 0 32128 1 0 33129 1 0 33130 1 0 34131 1 1 35132 1 0 35133 1 0 38134 1 0 41135 1 0 42136 1 0 42137 1 0 45138 1 0 78164 1 0 78165 1 0 78166 1 0 79167 1 6 80168 1 0 80169 1 0 80170 1 0 81171 1 1 84172 1 0 84173 1 0 84174 1 0 86175 1 1 87176 1 0 87177 1 0 87178 1 0 88179 1 0 89180 1 0 91181 1 0 91182 1 0 91183 1 0 92184 1 0 M END 3D SDF for NP0082924 (Thiomycalolide B)Mrv1652304292205592D 93 96 0 0 1 0 999 V2000 18.3750 -5.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4626 -5.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7095 -4.8096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1564 -5.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5678 -6.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0476 -5.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2254 -5.4129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9069 -4.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5323 -4.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2373 -4.5423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1510 -3.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5053 -3.3235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7942 -2.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6184 -2.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8389 -3.3816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8010 -1.4393 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.0898 -0.6665 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5617 0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9495 0.5632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1871 0.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9267 0.9139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.7339 1.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5582 1.0482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.3476 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0525 0.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5660 1.0256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6288 -0.2104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0401 -0.9256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.2607 -1.7206 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.2766 -2.5454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.0869 -3.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7035 -4.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1505 -4.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0970 -2.6330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4313 -3.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0770 -1.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8012 -0.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9059 0.2112 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.6670 0.5297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.3233 0.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0844 0.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7407 -0.1516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.6360 -0.9699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2923 -1.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0533 -1.1513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1875 -2.2881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.8439 -2.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7391 -3.6063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3955 -4.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4265 -2.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3218 -3.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5018 0.1669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.1581 -0.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6065 0.9852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.9502 1.4850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.0549 2.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3986 2.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5033 3.6216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.8470 4.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2644 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3691 4.7583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1891 1.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3675 1.3036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4723 2.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2333 2.4404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8160 2.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7717 1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2496 0.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3543 1.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6971 1.8614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6567 1.6934 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.8465 1.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5765 2.6289 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7663 2.7848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4963 3.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0364 4.1880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6862 3.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4161 4.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6060 4.6557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3359 5.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5258 5.5912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8760 6.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0659 4.0321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1166 3.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9267 3.0966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8465 4.0321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3866 4.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1166 5.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3064 5.5912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6567 6.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3593 -0.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9896 -1.2900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4546 -1.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 2 33 1 0 0 0 0 30 34 1 1 0 0 0 34 35 1 0 0 0 0 29 36 1 1 0 0 0 28 37 1 6 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 6 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 46 50 1 6 0 0 0 50 51 1 0 0 0 0 42 52 1 0 0 0 0 52 53 1 1 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 60 61 2 0 0 0 0 55 62 1 6 0 0 0 54 63 1 6 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 39 67 1 6 0 0 0 38 68 1 6 0 0 0 68 69 1 0 0 0 0 23 70 1 6 0 0 0 21 71 1 6 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 6 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 2 0 0 0 0 80 82 1 0 0 0 0 79 83 1 6 0 0 0 73 84 1 0 0 0 0 84 85 2 0 0 0 0 84 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 17 91 1 6 0 0 0 16 92 1 1 0 0 0 92 93 1 0 0 0 0 M END > <DATABASE_ID> NP0082924 > <DATABASE_NAME> NP-MRD > <SMILES> COC[C@H](OC)C(=O)O[C@H](CC[C@@H](C)[C@H](C[C@H]1OC(=O)C[C@@H](O)C[C@H](CC(=O)[C@@H](C)[C@H](OC)C2=COC(=N2)C2=COC(=N2)C2=COC(\C=C/C[C@H](OC)[C@@H]1C)=N2)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)OC)[C@H](C)[C@@H](OC(C)=O)[C@H](C)\C=C\N(C)C=O > <INCHI_IDENTIFIER> InChI=1S/C62H91N7O23S/c1-33(16-18-48(92-62(81)51(85-11)30-82-8)37(5)56(90-38(6)71)34(2)20-21-69(7)32-70)49(84-10)25-50-36(4)47(83-9)14-13-15-53-66-43(28-87-53)59-68-44(29-89-59)60-67-42(27-88-60)57(86-12)35(3)46(73)24-40(22-39(72)23-55(77)91-50)93-31-45(58(78)64-26-54(75)76)65-52(74)19-17-41(63)61(79)80/h13,15,20-21,27-29,32-37,39-41,45,47-51,56-57,72H,14,16-19,22-26,30-31,63H2,1-12H3,(H,64,78)(H,65,74)(H,75,76)(H,79,80)/b15-13-,21-20+/t33-,34-,35-,36+,37+,39+,40-,41+,45+,47+,48-,49+,50-,51+,56+,57+/m1/s1 > <INCHI_KEY> RUUMJBGFCHHXFD-HYFPNMSVSA-N > <FORMULA> C62H91N7O23S > <MOLECULAR_WEIGHT> 1334.5 > <EXACT_MASS> 1333.588703392 > <JCHEM_ACCEPTOR_COUNT> 21 > <JCHEM_ATOM_COUNT> 184 > <JCHEM_AVERAGE_POLARIZABILITY> 140.37329779378703 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-4-{[(1R)-2-{[(10S,11S,14R,16R,20R,21S,22S,24Z)-20-[(2S,3R,6R,7S,8S,9R,10E)-8-(acetyloxy)-6-{[(2S)-2,3-dimethoxypropanoyl]oxy}-2-methoxy-3,7,9-trimethyl-11-(N-methylformamido)undec-10-en-1-yl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1^{2,5}.1^{6,9}]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl}-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}-2-aminobutanoic acid > <ALOGPS_LOGP> 0.79 > <JCHEM_LOGP> -0.7806772803330859 > <ALOGPS_LOGS> -4.87 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 3.762464673327963 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.8091899827462523 > <JCHEM_PKA_STRONGEST_BASIC> 9.31076129236215 > <JCHEM_POLAR_SURFACE_AREA> 419.5699999999999 > <JCHEM_REFRACTIVITY> 350.88520000000017 > <JCHEM_ROTATABLE_BOND_COUNT> 33 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.80e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-4-{[(1R)-2-{[(10S,11S,14R,16R,20R,21S,22S,24Z)-20-[(2S,3R,6R,7S,8S,9R,10E)-8-(acetyloxy)-6-{[(2S)-2,3-dimethoxypropanoyl]oxy}-2-methoxy-3,7,9-trimethyl-11-(N-methylformamido)undec-10-en-1-yl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1^{2,5}.1^{6,9}]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl}-1-(carboxymethylcarbamoyl)ethyl]carbamoyl}-2-aminobutanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0082924 (Thiomycalolide B)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 O UNK 0 34.300 -11.138 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 34.464 -9.607 0.000 0.00 0.00 C+0 HETATM 3 N UNK 0 33.058 -8.978 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 32.025 -10.121 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 32.793 -11.456 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 29.956 -9.978 0.000 0.00 0.00 C+0 HETATM 7 N UNK 0 28.421 -10.104 0.000 0.00 0.00 N+0 HETATM 8 C UNK 0 27.826 -8.684 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 28.994 -7.679 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 30.310 -8.479 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 26.415 -7.162 0.000 0.00 0.00 C+0 HETATM 12 N UNK 0 25.210 -6.204 0.000 0.00 0.00 N+0 HETATM 13 C UNK 0 25.749 -4.761 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 27.288 -4.828 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 27.699 -6.312 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 25.762 -2.687 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 26.301 -1.244 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 27.182 0.019 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 26.039 1.051 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 28.349 1.023 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 29.730 1.706 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 31.237 2.024 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 32.775 1.957 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 34.249 1.509 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 35.565 0.709 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 36.523 1.915 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 36.640 -0.393 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 37.408 -1.728 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 37.820 -3.212 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 37.850 -4.751 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 37.496 -6.250 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 36.780 -7.614 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 35.748 -8.757 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 39.381 -4.915 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 40.005 -6.323 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 39.344 -2.989 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 38.829 -1.133 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 39.024 0.394 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 40.445 0.989 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 41.670 0.056 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 43.091 0.650 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 44.316 -0.283 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 44.120 -1.811 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 45.346 -2.744 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 46.766 -2.149 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 45.150 -4.271 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 46.375 -5.204 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 46.180 -6.732 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 47.405 -7.665 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 43.729 -4.866 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 43.534 -6.393 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 45.737 0.311 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 46.962 -0.622 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 45.932 1.839 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 44.707 2.772 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 44.902 4.300 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 43.677 5.233 0.000 0.00 0.00 C+0 HETATM 58 N UNK 0 43.873 6.760 0.000 0.00 0.00 N+0 HETATM 59 C UNK 0 42.648 7.693 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 45.293 7.355 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 45.489 8.882 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 43.286 2.178 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 47.353 2.433 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 47.548 3.961 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 48.969 4.555 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 46.323 4.894 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 40.641 2.516 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 37.799 1.327 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 37.995 2.855 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 33.035 3.475 0.000 0.00 0.00 O+0 HETATM 71 S UNK 0 29.226 3.161 0.000 0.00 0.00 S+0 HETATM 72 C UNK 0 27.714 3.452 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 27.209 4.907 0.000 0.00 0.00 C+0 HETATM 74 N UNK 0 25.697 5.198 0.000 0.00 0.00 N+0 HETATM 75 C UNK 0 25.193 6.653 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 26.201 7.818 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 23.681 6.944 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 23.177 8.400 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 21.665 8.691 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 21.160 10.146 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 19.648 10.437 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 22.169 11.310 0.000 0.00 0.00 O+0 HETATM 83 N UNK 0 20.656 7.527 0.000 0.00 0.00 N+0 HETATM 84 C UNK 0 28.218 6.071 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 29.730 5.780 0.000 0.00 0.00 O+0 HETATM 86 N UNK 0 27.714 7.527 0.000 0.00 0.00 N+0 HETATM 87 C UNK 0 28.722 8.691 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 28.218 10.146 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 26.705 10.437 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 29.226 11.310 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 24.937 -0.528 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 24.247 -2.408 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 23.249 -3.580 0.000 0.00 0.00 C+0 CONECT 1 2 5 CONECT 2 1 3 33 CONECT 3 2 4 CONECT 4 3 5 6 CONECT 5 4 1 CONECT 6 4 7 10 CONECT 7 6 8 CONECT 8 7 9 11 CONECT 9 8 10 CONECT 10 9 6 CONECT 11 8 12 15 CONECT 12 11 13 CONECT 13 12 14 16 CONECT 14 13 15 CONECT 15 14 11 CONECT 16 13 17 92 CONECT 17 16 18 91 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 22 71 CONECT 22 21 23 CONECT 23 22 24 70 CONECT 24 23 25 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 29 37 CONECT 29 28 30 36 CONECT 30 29 31 34 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 2 CONECT 34 30 35 CONECT 35 34 CONECT 36 29 CONECT 37 28 38 CONECT 38 37 39 68 CONECT 39 38 40 67 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 52 CONECT 43 42 44 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 50 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 CONECT 50 46 51 CONECT 51 50 CONECT 52 42 53 54 CONECT 53 52 CONECT 54 52 55 63 CONECT 55 54 56 62 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 CONECT 61 60 CONECT 62 55 CONECT 63 54 64 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 CONECT 67 39 CONECT 68 38 69 CONECT 69 68 CONECT 70 23 CONECT 71 21 72 CONECT 72 71 73 CONECT 73 72 74 84 CONECT 74 73 75 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 78 CONECT 78 77 79 CONECT 79 78 80 83 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 CONECT 83 79 CONECT 84 73 85 86 CONECT 85 84 CONECT 86 84 87 CONECT 87 86 88 CONECT 88 87 89 90 CONECT 89 88 CONECT 90 88 CONECT 91 17 CONECT 92 16 93 CONECT 93 92 MASTER 0 0 0 0 0 0 0 0 93 0 192 0 END SMILES for NP0082924 (Thiomycalolide B)COC[C@H](OC)C(=O)O[C@H](CC[C@@H](C)[C@H](C[C@H]1OC(=O)C[C@@H](O)C[C@H](CC(=O)[C@@H](C)[C@H](OC)C2=COC(=N2)C2=COC(=N2)C2=COC(\C=C/C[C@H](OC)[C@@H]1C)=N2)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)OC)[C@H](C)[C@@H](OC(C)=O)[C@H](C)\C=C\N(C)C=O INCHI for NP0082924 (Thiomycalolide B)InChI=1S/C62H91N7O23S/c1-33(16-18-48(92-62(81)51(85-11)30-82-8)37(5)56(90-38(6)71)34(2)20-21-69(7)32-70)49(84-10)25-50-36(4)47(83-9)14-13-15-53-66-43(28-87-53)59-68-44(29-89-59)60-67-42(27-88-60)57(86-12)35(3)46(73)24-40(22-39(72)23-55(77)91-50)93-31-45(58(78)64-26-54(75)76)65-52(74)19-17-41(63)61(79)80/h13,15,20-21,27-29,32-37,39-41,45,47-51,56-57,72H,14,16-19,22-26,30-31,63H2,1-12H3,(H,64,78)(H,65,74)(H,75,76)(H,79,80)/b15-13-,21-20+/t33-,34-,35-,36+,37+,39+,40-,41+,45+,47+,48-,49+,50-,51+,56+,57+/m1/s1 3D Structure for NP0082924 (Thiomycalolide B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C62H91N7O23S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1334.5000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1333.58870 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-4-{[(1R)-2-{[(10S,11S,14R,16R,20R,21S,22S,24Z)-20-[(2S,3R,6R,7S,8S,9R,10E)-8-(acetyloxy)-6-{[(2S)-2,3-dimethoxypropanoyl]oxy}-2-methoxy-3,7,9-trimethyl-11-(N-methylformamido)undec-10-en-1-yl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1^{2,5}.1^{6,9}]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl}-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}-2-aminobutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-4-{[(1R)-2-{[(10S,11S,14R,16R,20R,21S,22S,24Z)-20-[(2S,3R,6R,7S,8S,9R,10E)-8-(acetyloxy)-6-{[(2S)-2,3-dimethoxypropanoyl]oxy}-2-methoxy-3,7,9-trimethyl-11-(N-methylformamido)undec-10-en-1-yl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1^{2,5}.1^{6,9}]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl}-1-(carboxymethylcarbamoyl)ethyl]carbamoyl}-2-aminobutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC[C@H](OC)C(=O)O[C@H](CC[C@@H](C)[C@H](C[C@H]1OC(=O)C[C@@H](O)C[C@H](CC(=O)[C@@H](C)[C@H](OC)C2=COC(=N2)C2=COC(=N2)C2=COC(\C=C/C[C@H](OC)[C@@H]1C)=N2)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)OC)[C@H](C)[C@@H](OC(C)=O)[C@H](C)\C=C\N(C)C=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C62H91N7O23S/c1-33(16-18-48(92-62(81)51(85-11)30-82-8)37(5)56(90-38(6)71)34(2)20-21-69(7)32-70)49(84-10)25-50-36(4)47(83-9)14-13-15-53-66-43(28-87-53)59-68-44(29-89-59)60-67-42(27-88-60)57(86-12)35(3)46(73)24-40(22-39(72)23-55(77)91-50)93-31-45(58(78)64-26-54(75)76)65-52(74)19-17-41(63)61(79)80/h13,15,20-21,27-29,32-37,39-41,45,47-51,56-57,72H,14,16-19,22-26,30-31,63H2,1-12H3,(H,64,78)(H,65,74)(H,75,76)(H,79,80)/b15-13-,21-20+/t33-,34-,35-,36+,37+,39+,40-,41+,45+,47+,48-,49+,50-,51+,56+,57+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | RUUMJBGFCHHXFD-HYFPNMSVSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |