Showing NP-Card for Talarolide A (NP0016438)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 01:24:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-04-19 09:34:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0016438 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Talarolide A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Talarolide A is found in Talaromyces. It was first documented in 2017 (PMID: 28383269). Based on a literature review very few articles have been published on (3R,6S,12R,15R,18R,21S)-18-[(2S)-butan-2-yl]-8,10,17,20-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-1,3,4,6,13,15-hexamethyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,16,19-triene-2,5,11,14-tetrone. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0016438 (Talarolide A)Mrv1652307042107213D 106107 0 0 0 0 999 V2000 -2.1736 -6.7132 -1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 -5.7030 -0.0244 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4573 -4.4189 -0.7611 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5840 -4.6090 -1.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1379 -3.1829 0.0206 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1361 -2.9408 1.0546 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5960 -1.7709 1.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2676 -1.6567 2.9124 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3838 -0.6491 1.0879 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7803 -0.7084 1.6838 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7054 0.3222 1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5342 0.0236 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4544 0.9273 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5246 2.1583 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4324 3.1036 -0.1908 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7123 2.4609 1.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8122 1.5679 1.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3661 -0.4787 -0.3332 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8041 -1.5534 -1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9429 0.7517 -0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4381 0.9714 -2.0908 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9944 1.6696 -0.3001 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7689 0.8989 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4769 2.6929 -1.1557 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9278 2.8195 -2.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4894 3.6234 -0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2323 4.1362 -1.5976 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 4.0119 0.6936 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1155 5.5571 0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9017 3.5422 1.3747 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9738 2.7365 1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1459 1.6058 1.6108 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0162 2.9658 -0.0224 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2136 1.8942 -0.9374 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2631 1.8567 -1.9495 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1853 0.8918 -1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4404 0.5012 -2.2312 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9589 0.2081 0.0026 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5622 1.0716 1.0782 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5306 2.0639 0.4451 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1478 2.9541 1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6097 1.3251 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4652 -1.0645 0.4806 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2599 -1.5661 1.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4379 -1.8621 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7219 -3.0826 -0.2656 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9804 -1.5571 -0.1804 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6595 -1.8855 -1.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1735 -2.2752 0.7745 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2180 -3.2866 0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5788 -4.4423 0.9998 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9576 -6.2158 -1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6402 -7.5235 -0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3809 -7.1592 -1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5469 -6.1805 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2077 -5.7295 0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5203 -4.2674 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9998 -5.3711 -2.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4126 -4.9317 -1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4732 -3.6231 -2.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1245 -2.3520 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5671 -3.8665 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9532 0.2941 1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2498 -1.7011 1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6365 -0.6152 2.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4990 -0.9452 -0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1000 0.6977 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0485 2.9432 -0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7574 3.4321 1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1422 1.7442 2.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6928 -1.2269 -1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0441 -2.4711 -0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0533 -1.8261 -1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5581 2.0877 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5361 1.1699 1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1276 1.1624 -0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9426 -0.1592 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6729 1.9332 -3.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3609 3.6534 -3.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9836 3.1396 -2.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1880 3.8846 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 5.7544 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2556 5.9259 1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0366 6.0313 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9425 3.8849 2.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 3.3291 0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7246 3.8810 -0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8661 0.9738 -2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9245 -0.1352 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8785 1.5738 1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2063 0.4187 1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9763 2.6453 -0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0600 2.5406 2.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6591 3.9661 1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2218 3.1560 1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3135 1.2188 -1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9380 0.3957 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4957 2.0176 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0693 -2.6673 1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3402 -1.5189 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9907 -0.9843 2.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7589 -0.5023 -0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4145 -1.3286 -2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7439 -2.9708 -1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6905 -1.5355 -1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3858 -1.9534 1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 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 14 16 1 0 0 0 0 16 17 2 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 36 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 40 42 1 0 0 0 0 38 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 5 1 0 0 0 0 17 11 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 2 55 1 0 0 0 0 2 56 1 0 0 0 0 3 57 1 6 0 0 0 4 58 1 0 0 0 0 4 59 1 0 0 0 0 4 60 1 0 0 0 0 5 61 1 6 0 0 0 6 62 1 0 0 0 0 9 63 1 1 0 0 0 10 64 1 0 0 0 0 10 65 1 0 0 0 0 12 66 1 0 0 0 0 13 67 1 0 0 0 0 15 68 1 0 0 0 0 16 69 1 0 0 0 0 17 70 1 0 0 0 0 19 71 1 0 0 0 0 19 72 1 0 0 0 0 19 73 1 0 0 0 0 22 74 1 1 0 0 0 23 75 1 0 0 0 0 23 76 1 0 0 0 0 23 77 1 0 0 0 0 25 78 1 0 0 0 0 25 79 1 0 0 0 0 25 80 1 0 0 0 0 28 81 1 1 0 0 0 29 82 1 0 0 0 0 29 83 1 0 0 0 0 29 84 1 0 0 0 0 30 85 1 0 0 0 0 33 86 1 0 0 0 0 33 87 1 0 0 0 0 35 88 1 0 0 0 0 38 89 1 6 0 0 0 39 90 1 0 0 0 0 39 91 1 0 0 0 0 40 92 1 6 0 0 0 41 93 1 0 0 0 0 41 94 1 0 0 0 0 41 95 1 0 0 0 0 42 96 1 0 0 0 0 42 97 1 0 0 0 0 42 98 1 0 0 0 0 44 99 1 0 0 0 0 44100 1 0 0 0 0 44101 1 0 0 0 0 47102 1 6 0 0 0 48103 1 0 0 0 0 48104 1 0 0 0 0 48105 1 0 0 0 0 49106 1 0 0 0 0 M END 3D MOL for NP0016438 (Talarolide A)RDKit 3D 106107 0 0 0 0 0 0 0 0999 V2000 -2.1736 -6.7132 -1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 -5.7030 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4573 -4.4189 -0.7611 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5840 -4.6090 -1.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1379 -3.1829 0.0206 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1361 -2.9408 1.0546 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5960 -1.7709 1.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2676 -1.6567 2.9124 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3838 -0.6491 1.0879 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7803 -0.7084 1.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7054 0.3222 1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5342 0.0236 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4544 0.9273 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5246 2.1583 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4324 3.1036 -0.1908 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7123 2.4609 1.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8122 1.5679 1.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3661 -0.4787 -0.3332 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8041 -1.5534 -1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9429 0.7517 -0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4381 0.9714 -2.0908 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9944 1.6696 -0.3001 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7689 0.8989 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4769 2.6929 -1.1557 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9278 2.8195 -2.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4894 3.6234 -0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2323 4.1362 -1.5976 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 4.0119 0.6936 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1155 5.5571 0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9017 3.5422 1.3747 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9738 2.7365 1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1459 1.6058 1.6108 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0162 2.9658 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2136 1.8942 -0.9374 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2631 1.8567 -1.9495 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1853 0.8918 -1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4404 0.5012 -2.2312 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9589 0.2081 0.0026 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5622 1.0716 1.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5306 2.0639 0.4451 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1478 2.9541 1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6097 1.3251 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4652 -1.0645 0.4806 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2599 -1.5661 1.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4379 -1.8621 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7219 -3.0826 -0.2656 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9804 -1.5571 -0.1804 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6595 -1.8855 -1.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1735 -2.2752 0.7745 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2180 -3.2866 0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5788 -4.4423 0.9998 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9576 -6.2158 -1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6402 -7.5235 -0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3809 -7.1592 -1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5469 -6.1805 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2077 -5.7295 0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5203 -4.2674 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9998 -5.3711 -2.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4126 -4.9317 -1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4732 -3.6231 -2.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1245 -2.3520 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5671 -3.8665 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9532 0.2941 1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2498 -1.7011 1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6365 -0.6152 2.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4990 -0.9452 -0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1000 0.6977 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0485 2.9432 -0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7574 3.4321 1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1422 1.7442 2.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6928 -1.2269 -1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0441 -2.4711 -0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0533 -1.8261 -1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5581 2.0877 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5361 1.1699 1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1276 1.1624 -0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9426 -0.1592 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6729 1.9332 -3.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3609 3.6534 -3.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9836 3.1396 -2.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1880 3.8846 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 5.7544 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2556 5.9259 1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0366 6.0313 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9425 3.8849 2.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 3.3291 0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7246 3.8810 -0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8661 0.9738 -2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9245 -0.1352 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8785 1.5738 1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2063 0.4187 1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9763 2.6453 -0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0600 2.5406 2.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6591 3.9661 1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2218 3.1560 1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3135 1.2188 -1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9380 0.3957 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4957 2.0176 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0693 -2.6673 1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3402 -1.5189 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9907 -0.9843 2.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7589 -0.5023 -0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4145 -1.3286 -2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7439 -2.9708 -1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6905 -1.5355 -1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3858 -1.9534 1.7954 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 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 9 18 1 0 18 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 38 43 1 0 43 44 1 0 43 45 1 0 45 46 2 0 45 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 50 51 2 0 50 5 1 0 17 11 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 6 4 58 1 0 4 59 1 0 4 60 1 0 5 61 1 6 6 62 1 0 9 63 1 1 10 64 1 0 10 65 1 0 12 66 1 0 13 67 1 0 15 68 1 0 16 69 1 0 17 70 1 0 19 71 1 0 19 72 1 0 19 73 1 0 22 74 1 1 23 75 1 0 23 76 1 0 23 77 1 0 25 78 1 0 25 79 1 0 25 80 1 0 28 81 1 1 29 82 1 0 29 83 1 0 29 84 1 0 30 85 1 0 33 86 1 0 33 87 1 0 35 88 1 0 38 89 1 6 39 90 1 0 39 91 1 0 40 92 1 6 41 93 1 0 41 94 1 0 41 95 1 0 42 96 1 0 42 97 1 0 42 98 1 0 44 99 1 0 44100 1 0 44101 1 0 47102 1 6 48103 1 0 48104 1 0 48105 1 0 49106 1 0 M END 3D SDF for NP0016438 (Talarolide A)Mrv1652307042107213D 106107 0 0 0 0 999 V2000 -2.1736 -6.7132 -1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 -5.7030 -0.0244 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4573 -4.4189 -0.7611 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5840 -4.6090 -1.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1379 -3.1829 0.0206 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1361 -2.9408 1.0546 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5960 -1.7709 1.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2676 -1.6567 2.9124 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3838 -0.6491 1.0879 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7803 -0.7084 1.6838 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7054 0.3222 1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5342 0.0236 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4544 0.9273 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5246 2.1583 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4324 3.1036 -0.1908 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7123 2.4609 1.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8122 1.5679 1.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3661 -0.4787 -0.3332 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8041 -1.5534 -1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9429 0.7517 -0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4381 0.9714 -2.0908 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9944 1.6696 -0.3001 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7689 0.8989 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4769 2.6929 -1.1557 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9278 2.8195 -2.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4894 3.6234 -0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2323 4.1362 -1.5976 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 4.0119 0.6936 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1155 5.5571 0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9017 3.5422 1.3747 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9738 2.7365 1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1459 1.6058 1.6108 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0162 2.9658 -0.0224 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2136 1.8942 -0.9374 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2631 1.8567 -1.9495 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1853 0.8918 -1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4404 0.5012 -2.2312 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9589 0.2081 0.0026 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5622 1.0716 1.0782 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5306 2.0639 0.4451 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1478 2.9541 1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6097 1.3251 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4652 -1.0645 0.4806 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2599 -1.5661 1.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4379 -1.8621 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7219 -3.0826 -0.2656 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9804 -1.5571 -0.1804 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6595 -1.8855 -1.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1735 -2.2752 0.7745 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2180 -3.2866 0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5788 -4.4423 0.9998 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9576 -6.2158 -1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6402 -7.5235 -0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3809 -7.1592 -1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5469 -6.1805 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2077 -5.7295 0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5203 -4.2674 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9998 -5.3711 -2.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4126 -4.9317 -1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4732 -3.6231 -2.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1245 -2.3520 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5671 -3.8665 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9532 0.2941 1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2498 -1.7011 1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6365 -0.6152 2.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4990 -0.9452 -0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1000 0.6977 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0485 2.9432 -0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7574 3.4321 1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1422 1.7442 2.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6928 -1.2269 -1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0441 -2.4711 -0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0533 -1.8261 -1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5581 2.0877 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5361 1.1699 1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1276 1.1624 -0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9426 -0.1592 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6729 1.9332 -3.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3609 3.6534 -3.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9836 3.1396 -2.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1880 3.8846 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 5.7544 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2556 5.9259 1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0366 6.0313 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9425 3.8849 2.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 3.3291 0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7246 3.8810 -0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8661 0.9738 -2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9245 -0.1352 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8785 1.5738 1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2063 0.4187 1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9763 2.6453 -0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0600 2.5406 2.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6591 3.9661 1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2218 3.1560 1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3135 1.2188 -1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9380 0.3957 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4957 2.0176 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0693 -2.6673 1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3402 -1.5189 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9907 -0.9843 2.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7589 -0.5023 -0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4145 -1.3286 -2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7439 -2.9708 -1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6905 -1.5355 -1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3858 -1.9534 1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 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 14 16 1 0 0 0 0 16 17 2 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 36 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 40 42 1 0 0 0 0 38 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 5 1 0 0 0 0 17 11 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 2 55 1 0 0 0 0 2 56 1 0 0 0 0 3 57 1 6 0 0 0 4 58 1 0 0 0 0 4 59 1 0 0 0 0 4 60 1 0 0 0 0 5 61 1 6 0 0 0 6 62 1 0 0 0 0 9 63 1 1 0 0 0 10 64 1 0 0 0 0 10 65 1 0 0 0 0 12 66 1 0 0 0 0 13 67 1 0 0 0 0 15 68 1 0 0 0 0 16 69 1 0 0 0 0 17 70 1 0 0 0 0 19 71 1 0 0 0 0 19 72 1 0 0 0 0 19 73 1 0 0 0 0 22 74 1 1 0 0 0 23 75 1 0 0 0 0 23 76 1 0 0 0 0 23 77 1 0 0 0 0 25 78 1 0 0 0 0 25 79 1 0 0 0 0 25 80 1 0 0 0 0 28 81 1 1 0 0 0 29 82 1 0 0 0 0 29 83 1 0 0 0 0 29 84 1 0 0 0 0 30 85 1 0 0 0 0 33 86 1 0 0 0 0 33 87 1 0 0 0 0 35 88 1 0 0 0 0 38 89 1 6 0 0 0 39 90 1 0 0 0 0 39 91 1 0 0 0 0 40 92 1 6 0 0 0 41 93 1 0 0 0 0 41 94 1 0 0 0 0 41 95 1 0 0 0 0 42 96 1 0 0 0 0 42 97 1 0 0 0 0 42 98 1 0 0 0 0 44 99 1 0 0 0 0 44100 1 0 0 0 0 44101 1 0 0 0 0 47102 1 6 0 0 0 48103 1 0 0 0 0 48104 1 0 0 0 0 48105 1 0 0 0 0 49106 1 0 0 0 0 M END > <DATABASE_ID> NP0016438 > <DATABASE_NAME> NP-MRD > <SMILES> [H]ON1C(=O)[C@]([H])(N(C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C35H55N7O9/c1-11-20(4)29-31(46)37-22(6)33(48)41(10)27(16-19(2)3)35(50)42(51)18-28(44)36-21(5)32(47)39(8)23(7)34(49)40(9)26(30(45)38-29)17-24-12-14-25(43)15-13-24/h12-15,19-23,26-27,29,43,51H,11,16-18H2,1-10H3,(H,36,44)(H,37,46)(H,38,45)/t20-,21-,22+,23+,26-,27+,29+/m0/s1 > <INCHI_KEY> MIULAJWYSPXXSE-VELXIEJISA-N > <FORMULA> C35H55N7O9 > <MOLECULAR_WEIGHT> 717.865 > <EXACT_MASS> 717.406126379 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 106 > <JCHEM_AVERAGE_POLARIZABILITY> 75.69595856054849 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3R,6R,9R,12S,15R,18S)-9-[(2S)-butan-2-yl]-1-hydroxy-12-[(4-hydroxyphenyl)methyl]-4,6,13,15,16,18-hexamethyl-3-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone > <ALOGPS_LOGP> 2.26 > <JCHEM_LOGP> 0.28238433466666524 > <ALOGPS_LOGS> -3.90 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 9.509764186312847 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.725822968155357 > <JCHEM_PKA_STRONGEST_BASIC> -3.662188594061765 > <JCHEM_POLAR_SURFACE_AREA> 208.99999999999997 > <JCHEM_REFRACTIVITY> 186.91270000000011 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 9.08e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (3R,6R,9R,12S,15R,18S)-9-[(2S)-butan-2-yl]-1-hydroxy-12-[(4-hydroxyphenyl)methyl]-4,6,13,15,16,18-hexamethyl-3-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0016438 (Talarolide A)RDKit 3D 106107 0 0 0 0 0 0 0 0999 V2000 -2.1736 -6.7132 -1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 -5.7030 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4573 -4.4189 -0.7611 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5840 -4.6090 -1.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1379 -3.1829 0.0206 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1361 -2.9408 1.0546 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5960 -1.7709 1.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2676 -1.6567 2.9124 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3838 -0.6491 1.0879 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7803 -0.7084 1.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7054 0.3222 1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5342 0.0236 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4544 0.9273 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5246 2.1583 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4324 3.1036 -0.1908 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7123 2.4609 1.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8122 1.5679 1.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3661 -0.4787 -0.3332 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8041 -1.5534 -1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9429 0.7517 -0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4381 0.9714 -2.0908 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9944 1.6696 -0.3001 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7689 0.8989 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4769 2.6929 -1.1557 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9278 2.8195 -2.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4894 3.6234 -0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2323 4.1362 -1.5976 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 4.0119 0.6936 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1155 5.5571 0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9017 3.5422 1.3747 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9738 2.7365 1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1459 1.6058 1.6108 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0162 2.9658 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2136 1.8942 -0.9374 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2631 1.8567 -1.9495 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1853 0.8918 -1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4404 0.5012 -2.2312 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9589 0.2081 0.0026 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5622 1.0716 1.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5306 2.0639 0.4451 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1478 2.9541 1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6097 1.3251 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4652 -1.0645 0.4806 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2599 -1.5661 1.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4379 -1.8621 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7219 -3.0826 -0.2656 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9804 -1.5571 -0.1804 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6595 -1.8855 -1.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1735 -2.2752 0.7745 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2180 -3.2866 0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5788 -4.4423 0.9998 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9576 -6.2158 -1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6402 -7.5235 -0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3809 -7.1592 -1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5469 -6.1805 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2077 -5.7295 0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5203 -4.2674 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9998 -5.3711 -2.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4126 -4.9317 -1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4732 -3.6231 -2.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1245 -2.3520 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5671 -3.8665 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9532 0.2941 1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2498 -1.7011 1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6365 -0.6152 2.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4990 -0.9452 -0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1000 0.6977 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0485 2.9432 -0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7574 3.4321 1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1422 1.7442 2.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6928 -1.2269 -1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0441 -2.4711 -0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0533 -1.8261 -1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5581 2.0877 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5361 1.1699 1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1276 1.1624 -0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9426 -0.1592 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6729 1.9332 -3.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3609 3.6534 -3.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9836 3.1396 -2.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1880 3.8846 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 5.7544 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2556 5.9259 1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0366 6.0313 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9425 3.8849 2.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 3.3291 0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7246 3.8810 -0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8661 0.9738 -2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9245 -0.1352 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8785 1.5738 1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2063 0.4187 1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9763 2.6453 -0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0600 2.5406 2.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6591 3.9661 1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2218 3.1560 1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3135 1.2188 -1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9380 0.3957 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4957 2.0176 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0693 -2.6673 1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3402 -1.5189 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9907 -0.9843 2.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7589 -0.5023 -0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4145 -1.3286 -2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7439 -2.9708 -1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6905 -1.5355 -1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3858 -1.9534 1.7954 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 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 9 18 1 0 18 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 38 43 1 0 43 44 1 0 43 45 1 0 45 46 2 0 45 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 50 51 2 0 50 5 1 0 17 11 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 6 4 58 1 0 4 59 1 0 4 60 1 0 5 61 1 6 6 62 1 0 9 63 1 1 10 64 1 0 10 65 1 0 12 66 1 0 13 67 1 0 15 68 1 0 16 69 1 0 17 70 1 0 19 71 1 0 19 72 1 0 19 73 1 0 22 74 1 1 23 75 1 0 23 76 1 0 23 77 1 0 25 78 1 0 25 79 1 0 25 80 1 0 28 81 1 1 29 82 1 0 29 83 1 0 29 84 1 0 30 85 1 0 33 86 1 0 33 87 1 0 35 88 1 0 38 89 1 6 39 90 1 0 39 91 1 0 40 92 1 6 41 93 1 0 41 94 1 0 41 95 1 0 42 96 1 0 42 97 1 0 42 98 1 0 44 99 1 0 44100 1 0 44101 1 0 47102 1 6 48103 1 0 48104 1 0 48105 1 0 49106 1 0 M END PDB for NP0016438 (Talarolide A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -2.174 -6.713 -1.010 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.535 -5.703 -0.024 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.457 -4.419 -0.761 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.584 -4.609 -1.982 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.138 -3.183 0.021 0.00 0.00 C+0 HETATM 6 N UNK 0 -2.136 -2.941 1.055 0.00 0.00 N+0 HETATM 7 C UNK 0 -2.596 -1.771 1.639 0.00 0.00 C+0 HETATM 8 O UNK 0 -2.268 -1.657 2.912 0.00 0.00 O+0 HETATM 9 C UNK 0 -3.384 -0.649 1.088 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.780 -0.708 1.684 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.705 0.322 1.251 0.00 0.00 C+0 HETATM 12 C UNK 0 -6.534 0.024 0.166 0.00 0.00 C+0 HETATM 13 C UNK 0 -7.454 0.927 -0.340 0.00 0.00 C+0 HETATM 14 C UNK 0 -7.525 2.158 0.278 0.00 0.00 C+0 HETATM 15 O UNK 0 -8.432 3.104 -0.191 0.00 0.00 O+0 HETATM 16 C UNK 0 -6.712 2.461 1.347 0.00 0.00 C+0 HETATM 17 C UNK 0 -5.812 1.568 1.837 0.00 0.00 C+0 HETATM 18 N UNK 0 -3.366 -0.479 -0.333 0.00 0.00 N+0 HETATM 19 C UNK 0 -3.804 -1.553 -1.195 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.943 0.752 -0.961 0.00 0.00 C+0 HETATM 21 O UNK 0 -3.438 0.971 -2.091 0.00 0.00 O+0 HETATM 22 C UNK 0 -1.994 1.670 -0.300 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.769 0.899 0.210 0.00 0.00 C+0 HETATM 24 N UNK 0 -1.477 2.693 -1.156 0.00 0.00 N+0 HETATM 25 C UNK 0 -1.928 2.820 -2.517 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.489 3.623 -0.679 0.00 0.00 C+0 HETATM 27 O UNK 0 0.232 4.136 -1.598 0.00 0.00 O+0 HETATM 28 C UNK 0 -0.258 4.012 0.694 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.116 5.557 0.670 0.00 0.00 C+0 HETATM 30 N UNK 0 0.902 3.542 1.375 0.00 0.00 N+0 HETATM 31 C UNK 0 1.974 2.736 1.006 0.00 0.00 C+0 HETATM 32 O UNK 0 2.146 1.606 1.611 0.00 0.00 O+0 HETATM 33 C UNK 0 3.016 2.966 -0.022 0.00 0.00 C+0 HETATM 34 N UNK 0 3.214 1.894 -0.937 0.00 0.00 N+0 HETATM 35 O UNK 0 2.263 1.857 -1.950 0.00 0.00 O+0 HETATM 36 C UNK 0 4.185 0.892 -1.012 0.00 0.00 C+0 HETATM 37 O UNK 0 4.440 0.501 -2.231 0.00 0.00 O+0 HETATM 38 C UNK 0 4.959 0.208 0.003 0.00 0.00 C+0 HETATM 39 C UNK 0 5.562 1.072 1.078 0.00 0.00 C+0 HETATM 40 C UNK 0 6.531 2.064 0.445 0.00 0.00 C+0 HETATM 41 C UNK 0 7.148 2.954 1.471 0.00 0.00 C+0 HETATM 42 C UNK 0 7.610 1.325 -0.333 0.00 0.00 C+0 HETATM 43 N UNK 0 4.465 -1.065 0.481 0.00 0.00 N+0 HETATM 44 C UNK 0 5.260 -1.566 1.636 0.00 0.00 C+0 HETATM 45 C UNK 0 3.438 -1.862 0.033 0.00 0.00 C+0 HETATM 46 O UNK 0 3.722 -3.083 -0.266 0.00 0.00 O+0 HETATM 47 C UNK 0 1.980 -1.557 -0.180 0.00 0.00 C+0 HETATM 48 C UNK 0 1.660 -1.886 -1.620 0.00 0.00 C+0 HETATM 49 N UNK 0 1.174 -2.275 0.775 0.00 0.00 N+0 HETATM 50 C UNK 0 0.218 -3.287 0.599 0.00 0.00 C+0 HETATM 51 O UNK 0 0.579 -4.442 1.000 0.00 0.00 O+0 HETATM 52 H UNK 0 -2.958 -6.216 -1.617 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.640 -7.524 -0.424 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.381 -7.159 -1.632 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.547 -6.181 0.197 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.208 -5.729 0.851 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.520 -4.267 -1.190 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.000 -5.371 -2.668 0.00 0.00 H+0 HETATM 59 H UNK 0 0.413 -4.932 -1.594 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.473 -3.623 -2.468 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.125 -2.352 -0.725 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.567 -3.866 1.413 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.953 0.294 1.595 0.00 0.00 H+0 HETATM 64 H UNK 0 -5.250 -1.701 1.531 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.636 -0.615 2.794 0.00 0.00 H+0 HETATM 66 H UNK 0 -6.499 -0.945 -0.329 0.00 0.00 H+0 HETATM 67 H UNK 0 -8.100 0.698 -1.184 0.00 0.00 H+0 HETATM 68 H UNK 0 -9.049 2.943 -0.961 0.00 0.00 H+0 HETATM 69 H UNK 0 -6.757 3.432 1.847 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.142 1.744 2.678 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.693 -1.227 -1.821 0.00 0.00 H+0 HETATM 72 H UNK 0 -4.044 -2.471 -0.639 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.053 -1.826 -1.970 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.558 2.088 0.576 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.536 1.170 1.238 0.00 0.00 H+0 HETATM 76 H UNK 0 0.128 1.162 -0.416 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.943 -0.159 0.007 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.673 1.933 -3.161 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.361 3.653 -3.051 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.984 3.140 -2.624 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.188 3.885 1.340 0.00 0.00 H+0 HETATM 82 H UNK 0 0.677 5.754 -0.078 0.00 0.00 H+0 HETATM 83 H UNK 0 0.256 5.926 1.647 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.037 6.031 0.330 0.00 0.00 H+0 HETATM 85 H UNK 0 0.943 3.885 2.404 0.00 0.00 H+0 HETATM 86 H UNK 0 3.933 3.329 0.500 0.00 0.00 H+0 HETATM 87 H UNK 0 2.725 3.881 -0.636 0.00 0.00 H+0 HETATM 88 H UNK 0 1.866 0.974 -2.027 0.00 0.00 H+0 HETATM 89 H UNK 0 5.925 -0.135 -0.563 0.00 0.00 H+0 HETATM 90 H UNK 0 4.878 1.574 1.741 0.00 0.00 H+0 HETATM 91 H UNK 0 6.206 0.419 1.728 0.00 0.00 H+0 HETATM 92 H UNK 0 5.976 2.645 -0.300 0.00 0.00 H+0 HETATM 93 H UNK 0 7.060 2.541 2.507 0.00 0.00 H+0 HETATM 94 H UNK 0 6.659 3.966 1.476 0.00 0.00 H+0 HETATM 95 H UNK 0 8.222 3.156 1.199 0.00 0.00 H+0 HETATM 96 H UNK 0 7.314 1.219 -1.412 0.00 0.00 H+0 HETATM 97 H UNK 0 7.938 0.396 0.130 0.00 0.00 H+0 HETATM 98 H UNK 0 8.496 2.018 -0.349 0.00 0.00 H+0 HETATM 99 H UNK 0 5.069 -2.667 1.796 0.00 0.00 H+0 HETATM 100 H UNK 0 6.340 -1.519 1.435 0.00 0.00 H+0 HETATM 101 H UNK 0 4.991 -0.984 2.513 0.00 0.00 H+0 HETATM 102 H UNK 0 1.759 -0.502 -0.053 0.00 0.00 H+0 HETATM 103 H UNK 0 2.414 -1.329 -2.261 0.00 0.00 H+0 HETATM 104 H UNK 0 1.744 -2.971 -1.817 0.00 0.00 H+0 HETATM 105 H UNK 0 0.691 -1.536 -1.973 0.00 0.00 H+0 HETATM 106 H UNK 0 1.386 -1.953 1.795 0.00 0.00 H+0 CONECT 1 2 52 53 54 CONECT 2 1 3 55 56 CONECT 3 2 4 5 57 CONECT 4 3 58 59 60 CONECT 5 3 6 50 61 CONECT 6 5 7 62 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 18 63 CONECT 10 9 11 64 65 CONECT 11 10 12 17 CONECT 12 11 13 66 CONECT 13 12 14 67 CONECT 14 13 15 16 CONECT 15 14 68 CONECT 16 14 17 69 CONECT 17 16 11 70 CONECT 18 9 19 20 CONECT 19 18 71 72 73 CONECT 20 18 21 22 CONECT 21 20 CONECT 22 20 23 24 74 CONECT 23 22 75 76 77 CONECT 24 22 25 26 CONECT 25 24 78 79 80 CONECT 26 24 27 28 CONECT 27 26 CONECT 28 26 29 30 81 CONECT 29 28 82 83 84 CONECT 30 28 31 85 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 86 87 CONECT 34 33 35 36 CONECT 35 34 88 CONECT 36 34 37 38 CONECT 37 36 CONECT 38 36 39 43 89 CONECT 39 38 40 90 91 CONECT 40 39 41 42 92 CONECT 41 40 93 94 95 CONECT 42 40 96 97 98 CONECT 43 38 44 45 CONECT 44 43 99 100 101 CONECT 45 43 46 47 CONECT 46 45 CONECT 47 45 48 49 102 CONECT 48 47 103 104 105 CONECT 49 47 50 106 CONECT 50 49 51 5 CONECT 51 50 CONECT 52 1 CONECT 53 1 CONECT 54 1 CONECT 55 2 CONECT 56 2 CONECT 57 3 CONECT 58 4 CONECT 59 4 CONECT 60 4 CONECT 61 5 CONECT 62 6 CONECT 63 9 CONECT 64 10 CONECT 65 10 CONECT 66 12 CONECT 67 13 CONECT 68 15 CONECT 69 16 CONECT 70 17 CONECT 71 19 CONECT 72 19 CONECT 73 19 CONECT 74 22 CONECT 75 23 CONECT 76 23 CONECT 77 23 CONECT 78 25 CONECT 79 25 CONECT 80 25 CONECT 81 28 CONECT 82 29 CONECT 83 29 CONECT 84 29 CONECT 85 30 CONECT 86 33 CONECT 87 33 CONECT 88 35 CONECT 89 38 CONECT 90 39 CONECT 91 39 CONECT 92 40 CONECT 93 41 CONECT 94 41 CONECT 95 41 CONECT 96 42 CONECT 97 42 CONECT 98 42 CONECT 99 44 CONECT 100 44 CONECT 101 44 CONECT 102 47 CONECT 103 48 CONECT 104 48 CONECT 105 48 CONECT 106 49 MASTER 0 0 0 0 0 0 0 0 106 0 214 0 END SMILES for NP0016438 (Talarolide A)[H]ON1C(=O)[C@]([H])(N(C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0016438 (Talarolide A)InChI=1S/C35H55N7O9/c1-11-20(4)29-31(46)37-22(6)33(48)41(10)27(16-19(2)3)35(50)42(51)18-28(44)36-21(5)32(47)39(8)23(7)34(49)40(9)26(30(45)38-29)17-24-12-14-25(43)15-13-24/h12-15,19-23,26-27,29,43,51H,11,16-18H2,1-10H3,(H,36,44)(H,37,46)(H,38,45)/t20-,21-,22+,23+,26-,27+,29+/m0/s1 3D Structure for NP0016438 (Talarolide A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C35H55N7O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 717.8650 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 717.40613 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3R,6R,9R,12S,15R,18S)-9-[(2S)-butan-2-yl]-1-hydroxy-12-[(4-hydroxyphenyl)methyl]-4,6,13,15,16,18-hexamethyl-3-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3R,6R,9R,12S,15R,18S)-9-[(2S)-butan-2-yl]-1-hydroxy-12-[(4-hydroxyphenyl)methyl]-4,6,13,15,16,18-hexamethyl-3-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@H](C)[C@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)CN(O)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C)NC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C35H55N7O9/c1-11-20(4)29-31(46)37-22(6)33(48)41(10)27(16-19(2)3)35(50)42(51)18-28(44)36-21(5)32(47)39(8)23(7)34(49)40(9)26(30(45)38-29)17-24-12-14-25(43)15-13-24/h12-15,19-23,26-27,29,43,51H,11,16-18H2,1-10H3,(H,36,44)(H,37,46)(H,38,45)/t20-,21-,22+,23+,26-,27+,29+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | MIULAJWYSPXXSE-VELXIEJISA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA023832 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 61708472 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139591058 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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