Showing NP-Card for Lichenysin-G8a (NP0001712)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-09-28 22:23:59 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:45:07 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0001712 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Lichenysin-G8a | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Lichenysin-G8a is found in Bacillus licheniformis. It was first documented in 1999 (PMID: 10395272). Based on a literature review very few articles have been published on 2-[3,12-bis(butan-2-yl)-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0001712 (Lichenysin-G8a)Mrv1652307012117053D 170170 0 0 0 0 999 V2000 10.1890 1.3428 3.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7778 2.3621 2.9348 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0027 2.7226 1.7115 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8026 3.8646 0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9256 1.6449 0.6820 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2912 0.3883 1.1076 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2606 -0.6110 -0.0484 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4858 -0.1487 -1.2192 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0171 0.1446 -0.9316 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3150 -1.0709 -0.4103 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8705 -0.7467 -0.1418 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1335 -0.3215 -1.3594 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7026 -0.0084 -1.2206 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3023 1.0972 -0.2802 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9362 2.3720 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0535 2.4568 -1.0277 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4552 3.5716 0.1515 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0907 4.1266 0.0586 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6493 4.0027 -1.3465 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5463 4.7449 -2.3341 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6107 6.1823 -2.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 6.9830 -2.9250 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8952 6.8305 -1.3692 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2365 3.6027 1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6459 2.4815 1.6527 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9316 4.0568 1.7235 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2388 4.3936 1.1229 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2085 5.7865 0.6046 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3899 6.3854 -0.0317 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9119 5.7756 -1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2730 7.9059 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7986 3.2989 0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5208 3.1783 -0.8699 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6767 2.2726 0.8365 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4472 2.3030 2.0333 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6489 3.1636 1.9804 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7293 2.9159 1.0137 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4262 2.9349 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7143 4.1297 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5995 0.9806 2.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6153 1.0346 3.9911 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7218 -0.2927 2.1470 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7501 -0.8447 1.2874 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7321 -1.5702 2.1627 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2555 -0.5468 3.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9905 -1.9441 1.3828 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6693 -0.7075 0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2268 -1.6174 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6867 -1.1567 -1.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3738 -2.6943 0.0061 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4800 -4.1253 0.1330 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7956 -4.6718 0.5529 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7914 -6.1555 0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7228 -6.7349 0.3744 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9018 -6.8791 1.0554 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4427 -4.7560 0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5895 -4.5538 2.2426 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3585 -5.5253 0.5244 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5014 -5.2726 -0.6153 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7278 -6.0314 -1.8423 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6566 -7.4680 -2.0044 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5451 -8.3707 -1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2946 -8.1226 -2.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -5.2970 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2711 -6.4979 0.1677 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8820 -4.3300 -0.0401 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6737 -3.4862 -0.8378 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4913 -3.3164 -2.2745 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2045 -2.7887 -2.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0430 -4.4954 -3.0475 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5211 -4.6049 -2.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7971 -2.1232 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8268 -2.2910 1.1161 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8490 -1.0613 -0.9104 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1544 1.7471 4.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7678 0.3869 3.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1413 1.1057 3.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8069 2.0030 2.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0012 3.2806 3.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0060 3.1135 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8430 4.6689 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2495 4.1894 0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8269 3.4958 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4207 2.0872 -0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9887 1.4171 0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9871 -0.1068 1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2831 0.4940 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3235 -0.7113 -0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9042 -1.6099 0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9207 0.7728 -1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5462 -0.9244 -2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9114 0.9978 -0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5959 0.4247 -1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3907 -1.8765 -1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8261 -1.4017 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8933 0.0618 0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3583 -1.5934 0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6513 0.4694 -1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1820 -1.2127 -2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3603 0.3574 -2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1955 1.1956 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4071 0.6169 0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1439 4.1883 0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 5.2672 0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 2.9767 -1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3579 4.4287 -1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1848 4.5169 -3.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5907 4.3568 -2.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1658 7.4714 -3.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5228 7.1071 -2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9394 4.2078 2.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9789 4.4821 2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8768 6.4856 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3604 5.8780 -0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2437 6.2706 0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6302 6.5255 -1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1301 5.5255 -2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4907 4.8797 -1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0949 8.2837 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2529 8.2728 -0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4971 8.2207 -0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7403 1.4020 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 -3.3469 -2.4569 -0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3318 -4.5926 -0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0872 -4.2794 1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5326 -4.4637 -0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9385 -7.8833 1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1021 -6.3970 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7736 -4.1857 -0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0075 -5.5937 -2.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7297 -5.7032 -2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0354 -7.6317 -3.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4842 -8.3143 -0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2858 -9.4566 -1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5962 -8.2233 -1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5310 -7.4857 -2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1266 -8.7848 -1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3387 -8.9024 -2.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 -4.1457 1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -3.8589 -0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2489 -2.4883 -2.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5549 -2.5369 -2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2535 -3.5338 -3.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3251 -1.8778 -3.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5205 -5.4295 -2.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9488 -4.2199 -4.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0162 -4.9775 -3.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9063 -3.5986 -2.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7730 -5.2888 -1.9407 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 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 18 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 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 29 31 1 0 0 0 0 27 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 35 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 43 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 59 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 2 0 0 0 0 72 74 1 0 0 0 0 74 13 1 0 0 0 0 1 75 1 0 0 0 0 1 76 1 0 0 0 0 1 77 1 0 0 0 0 2 78 1 0 0 0 0 2 79 1 0 0 0 0 3 80 1 1 0 0 0 4 81 1 0 0 0 0 4 82 1 0 0 0 0 4 83 1 0 0 0 0 5 84 1 0 0 0 0 5 85 1 0 0 0 0 6 86 1 0 0 0 0 6 87 1 0 0 0 0 7 88 1 0 0 0 0 7 89 1 0 0 0 0 8 90 1 0 0 0 0 8 91 1 0 0 0 0 9 92 1 0 0 0 0 9 93 1 0 0 0 0 10 94 1 0 0 0 0 10 95 1 0 0 0 0 11 96 1 0 0 0 0 11 97 1 0 0 0 0 12 98 1 0 0 0 0 12 99 1 0 0 0 0 13100 1 6 0 0 0 14101 1 0 0 0 0 14102 1 0 0 0 0 17103 1 0 0 0 0 18104 1 1 0 0 0 19105 1 0 0 0 0 19106 1 0 0 0 0 20107 1 0 0 0 0 20108 1 0 0 0 0 22109 1 0 0 0 0 22110 1 0 0 0 0 26111 1 0 0 0 0 27112 1 1 0 0 0 28113 1 0 0 0 0 28114 1 0 0 0 0 29115 1 1 0 0 0 30116 1 0 0 0 0 30117 1 0 0 0 0 30118 1 0 0 0 0 31119 1 0 0 0 0 31120 1 0 0 0 0 31121 1 0 0 0 0 34122 1 0 0 0 0 35123 1 1 0 0 0 36124 1 0 0 0 0 36125 1 0 0 0 0 37126 1 1 0 0 0 38127 1 0 0 0 0 38128 1 0 0 0 0 38129 1 0 0 0 0 39130 1 0 0 0 0 39131 1 0 0 0 0 39132 1 0 0 0 0 42133 1 0 0 0 0 43134 1 6 0 0 0 44135 1 1 0 0 0 45136 1 0 0 0 0 45137 1 0 0 0 0 45138 1 0 0 0 0 46139 1 0 0 0 0 46140 1 0 0 0 0 47141 1 0 0 0 0 47142 1 0 0 0 0 47143 1 0 0 0 0 50144 1 0 0 0 0 51145 1 6 0 0 0 52146 1 0 0 0 0 52147 1 0 0 0 0 55148 1 0 0 0 0 58149 1 0 0 0 0 59150 1 6 0 0 0 60151 1 0 0 0 0 60152 1 0 0 0 0 61153 1 6 0 0 0 62154 1 0 0 0 0 62155 1 0 0 0 0 62156 1 0 0 0 0 63157 1 0 0 0 0 63158 1 0 0 0 0 63159 1 0 0 0 0 66160 1 0 0 0 0 67161 1 6 0 0 0 68162 1 6 0 0 0 69163 1 0 0 0 0 69164 1 0 0 0 0 69165 1 0 0 0 0 70166 1 0 0 0 0 70167 1 0 0 0 0 71168 1 0 0 0 0 71169 1 0 0 0 0 71170 1 0 0 0 0 M END 3D MOL for NP0001712 (Lichenysin-G8a)RDKit 3D 170170 0 0 0 0 0 0 0 0999 V2000 10.1890 1.3428 3.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7778 2.3621 2.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0027 2.7226 1.7115 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8026 3.8646 0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9256 1.6449 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2912 0.3883 1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2606 -0.6110 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4858 -0.1487 -1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0171 0.1446 -0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3150 -1.0709 -0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8705 -0.7467 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1335 -0.3215 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -0.0084 -1.2206 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3023 1.0972 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9362 2.3720 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0535 2.4568 -1.0277 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4552 3.5716 0.1515 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0907 4.1266 0.0586 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6493 4.0027 -1.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5463 4.7449 -2.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6107 6.1823 -2.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 6.9830 -2.9250 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8952 6.8305 -1.3692 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2365 3.6027 1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6459 2.4815 1.6527 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9316 4.0568 1.7235 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2388 4.3936 1.1229 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2085 5.7865 0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3899 6.3854 -0.0317 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9119 5.7756 -1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2730 7.9059 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7986 3.2989 0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5208 3.1783 -0.8699 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6767 2.2726 0.8365 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4472 2.3030 2.0333 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6489 3.1636 1.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7293 2.9159 1.0137 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4262 2.9349 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7143 4.1297 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5995 0.9806 2.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6153 1.0346 3.9911 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7218 -0.2927 2.1470 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7501 -0.8447 1.2874 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7321 -1.5702 2.1627 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2555 -0.5468 3.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9905 -1.9441 1.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6693 -0.7075 0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2268 -1.6174 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6867 -1.1567 -1.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3738 -2.6943 0.0061 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4800 -4.1253 0.1330 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7956 -4.6718 0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7914 -6.1555 0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7228 -6.7349 0.3744 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9018 -6.8791 1.0554 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4427 -4.7560 0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5895 -4.5538 2.2426 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3585 -5.5253 0.5244 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5014 -5.2726 -0.6153 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7278 -6.0314 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69165 1 0 70166 1 0 70167 1 0 71168 1 0 71169 1 0 71170 1 0 M END 3D SDF for NP0001712 (Lichenysin-G8a)Mrv1652307012117053D 170170 0 0 0 0 999 V2000 10.1890 1.3428 3.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7778 2.3621 2.9348 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0027 2.7226 1.7115 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8026 3.8646 0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9256 1.6449 0.6820 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2912 0.3883 1.1076 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2606 -0.6110 -0.0484 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4858 -0.1487 -1.2192 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0171 0.1446 -0.9316 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3150 -1.0709 -0.4103 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8705 -0.7467 -0.1418 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1335 -0.3215 -1.3594 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7026 -0.0084 -1.2206 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3023 1.0972 -0.2802 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9362 2.3720 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0535 2.4568 -1.0277 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4552 3.5716 0.1515 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0907 4.1266 0.0586 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6493 4.0027 -1.3465 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5463 4.7449 -2.3341 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6107 6.1823 -2.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 6.9830 -2.9250 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8952 6.8305 -1.3692 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2365 3.6027 1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6459 2.4815 1.6527 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9316 4.0568 1.7235 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2388 4.3936 1.1229 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2085 5.7865 0.6046 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3899 6.3854 -0.0317 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9119 5.7756 -1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2730 7.9059 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7986 3.2989 0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5208 3.1783 -0.8699 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6767 2.2726 0.8365 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4472 2.3030 2.0333 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6489 3.1636 1.9804 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7293 2.9159 1.0137 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4262 2.9349 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7143 4.1297 1.2132 C 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1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8430 4.6689 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2495 4.1894 0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8269 3.4958 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4207 2.0872 -0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9887 1.4171 0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9871 -0.1068 1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2831 0.4940 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3235 -0.7113 -0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9042 -1.6099 0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9207 0.7728 -1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5462 -0.9244 -2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9114 0.9978 -0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5959 0.4247 -1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3907 -1.8765 -1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8261 -1.4017 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8933 0.0618 0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3583 -1.5934 0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6513 0.4694 -1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1820 -1.2127 -2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3603 0.3574 -2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 -3.7403 1.4020 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7338 2.9169 2.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0562 3.2079 3.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3604 4.2653 1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4017 2.0708 1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4209 2.6569 -0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6537 3.9270 -0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1781 2.2485 -0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9540 4.2433 2.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1239 5.0019 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5588 4.0229 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9608 -1.0139 2.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3435 0.0492 0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3522 -2.3837 2.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0232 0.4764 2.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7154 -0.7064 4.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3450 -0.6312 3.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7628 -2.6587 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6586 -2.4604 2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1134 -0.3132 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9069 0.0538 1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6506 -1.0563 0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3469 -2.4569 -0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3318 -4.5926 -0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0872 -4.2794 1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5326 -4.4637 -0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9385 -7.8833 1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1021 -6.3970 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7736 -4.1857 -0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0075 -5.5937 -2.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7297 -5.7032 -2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0354 -7.6317 -3.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4842 -8.3143 -0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2858 -9.4566 -1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5962 -8.2233 -1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5310 -7.4857 -2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1266 -8.7848 -1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3387 -8.9024 -2.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 -4.1457 1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -3.8589 -0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2489 -2.4883 -2.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5549 -2.5369 -2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2535 -3.5338 -3.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3251 -1.8778 -3.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5205 -5.4295 -2.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9488 -4.2199 -4.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0162 -4.9775 -3.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9063 -3.5986 -2.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7730 -5.2888 -1.9407 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 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 18 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 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 29 31 1 0 0 0 0 27 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 35 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 43 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 59 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 2 0 0 0 0 72 74 1 0 0 0 0 74 13 1 0 0 0 0 1 75 1 0 0 0 0 1 76 1 0 0 0 0 1 77 1 0 0 0 0 2 78 1 0 0 0 0 2 79 1 0 0 0 0 3 80 1 1 0 0 0 4 81 1 0 0 0 0 4 82 1 0 0 0 0 4 83 1 0 0 0 0 5 84 1 0 0 0 0 5 85 1 0 0 0 0 6 86 1 0 0 0 0 6 87 1 0 0 0 0 7 88 1 0 0 0 0 7 89 1 0 0 0 0 8 90 1 0 0 0 0 8 91 1 0 0 0 0 9 92 1 0 0 0 0 9 93 1 0 0 0 0 10 94 1 0 0 0 0 10 95 1 0 0 0 0 11 96 1 0 0 0 0 11 97 1 0 0 0 0 12 98 1 0 0 0 0 12 99 1 0 0 0 0 13100 1 6 0 0 0 14101 1 0 0 0 0 14102 1 0 0 0 0 17103 1 0 0 0 0 18104 1 1 0 0 0 19105 1 0 0 0 0 19106 1 0 0 0 0 20107 1 0 0 0 0 20108 1 0 0 0 0 22109 1 0 0 0 0 22110 1 0 0 0 0 26111 1 0 0 0 0 27112 1 1 0 0 0 28113 1 0 0 0 0 28114 1 0 0 0 0 29115 1 1 0 0 0 30116 1 0 0 0 0 30117 1 0 0 0 0 30118 1 0 0 0 0 31119 1 0 0 0 0 31120 1 0 0 0 0 31121 1 0 0 0 0 34122 1 0 0 0 0 35123 1 1 0 0 0 36124 1 0 0 0 0 36125 1 0 0 0 0 37126 1 1 0 0 0 38127 1 0 0 0 0 38128 1 0 0 0 0 38129 1 0 0 0 0 39130 1 0 0 0 0 39131 1 0 0 0 0 39132 1 0 0 0 0 42133 1 0 0 0 0 43134 1 6 0 0 0 44135 1 1 0 0 0 45136 1 0 0 0 0 45137 1 0 0 0 0 45138 1 0 0 0 0 46139 1 0 0 0 0 46140 1 0 0 0 0 47141 1 0 0 0 0 47142 1 0 0 0 0 47143 1 0 0 0 0 50144 1 0 0 0 0 51145 1 6 0 0 0 52146 1 0 0 0 0 52147 1 0 0 0 0 55148 1 0 0 0 0 58149 1 0 0 0 0 59150 1 6 0 0 0 60151 1 0 0 0 0 60152 1 0 0 0 0 61153 1 6 0 0 0 62154 1 0 0 0 0 62155 1 0 0 0 0 62156 1 0 0 0 0 63157 1 0 0 0 0 63158 1 0 0 0 0 63159 1 0 0 0 0 66160 1 0 0 0 0 67161 1 6 0 0 0 68162 1 6 0 0 0 69163 1 0 0 0 0 69164 1 0 0 0 0 69165 1 0 0 0 0 70166 1 0 0 0 0 70167 1 0 0 0 0 71168 1 0 0 0 0 71169 1 0 0 0 0 71170 1 0 0 0 0 M END > <DATABASE_ID> NP0001712 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C54H96N8O12/c1-13-34(10)22-20-18-16-17-19-21-23-37-29-44(64)56-38(24-25-43(55)63)48(67)57-39(26-31(4)5)49(68)58-40(27-32(6)7)51(70)61-46(35(11)14-2)53(72)60-42(30-45(65)66)50(69)59-41(28-33(8)9)52(71)62-47(36(12)15-3)54(73)74-37/h31-42,46-47H,13-30H2,1-12H3,(H2,55,63)(H,56,64)(H,57,67)(H,58,68)(H,59,69)(H,60,72)(H,61,70)(H,62,71)(H,65,66)/t34-,35+,36-,37-,38+,39+,40+,41-,42-,46-,47+/m1/s1 > <INCHI_KEY> NDTGVBMZLOGOLU-UHFFFAOYSA-N > <FORMULA> C54H96N8O12 > <MOLECULAR_WEIGHT> 1049.406 > <EXACT_MASS> 1048.714770563 > <JCHEM_ACCEPTOR_COUNT> 11 > <JCHEM_ATOM_COUNT> 170 > <JCHEM_AVERAGE_POLARIZABILITY> 118.54946068753408 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 9 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(3S,6R,9R,12R,15S,18S,21S,25R)-3-[(2R)-butan-2-yl]-12-[(2S)-butan-2-yl]-21-(2-carbamoylethyl)-6,15,18-tris(2-methylpropyl)-25-[(9R)-9-methylundecyl]-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl]acetic acid > <ALOGPS_LOGP> 3.50 > <JCHEM_LOGP> 5.957044633333333 > <ALOGPS_LOGS> -5.19 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.509847467825336 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.235001887292548 > <JCHEM_POLAR_SURFACE_AREA> 310.38999999999993 > <JCHEM_REFRACTIVITY> 278.3973000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 25 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.76e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> [(3S,6R,9R,12R,15S,18S,21S,25R)-3-[(2R)-butan-2-yl]-12-[(2S)-butan-2-yl]-21-(2-carbamoylethyl)-6,15,18-tris(2-methylpropyl)-25-[(9R)-9-methylundecyl]-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl]acetic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0001712 (Lichenysin-G8a)RDKit 3D 170170 0 0 0 0 0 0 0 0999 V2000 10.1890 1.3428 3.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7778 2.3621 2.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0027 2.7226 1.7115 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8026 3.8646 0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9256 1.6449 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2912 0.3883 1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2606 -0.6110 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4858 -0.1487 -1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0171 0.1446 -0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3150 -1.0709 -0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8705 -0.7467 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1335 -0.3215 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -0.0084 -1.2206 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3023 1.0972 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9362 2.3720 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0535 2.4568 -1.0277 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4552 3.5716 0.1515 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0907 4.1266 0.0586 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6493 4.0027 -1.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5463 4.7449 -2.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6107 6.1823 -2.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 6.9830 -2.9250 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8952 6.8305 -1.3692 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2365 3.6027 1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6459 2.4815 1.6527 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9316 4.0568 1.7235 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2388 4.3936 1.1229 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2085 5.7865 0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3899 6.3854 -0.0317 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9119 5.7756 -1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2730 7.9059 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7986 3.2989 0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5208 3.1783 -0.8699 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6767 2.2726 0.8365 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4472 2.3030 2.0333 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6489 3.1636 1.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7293 2.9159 1.0137 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4262 2.9349 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7143 4.1297 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5995 0.9806 2.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6153 1.0346 3.9911 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7218 -0.2927 2.1470 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7501 -0.8447 1.2874 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7321 -1.5702 2.1627 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2555 -0.5468 3.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9905 -1.9441 1.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6693 -0.7075 0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2268 -1.6174 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6867 -1.1567 -1.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3738 -2.6943 0.0061 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4800 -4.1253 0.1330 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7956 -4.6718 0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7914 -6.1555 0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7228 -6.7349 0.3744 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9018 -6.8791 1.0554 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4427 -4.7560 0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5895 -4.5538 2.2426 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3585 -5.5253 0.5244 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5014 -5.2726 -0.6153 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7278 -6.0314 -1.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6566 -7.4680 -2.0044 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5451 -8.3707 -1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2946 -8.1226 -2.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -5.2970 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2711 -6.4979 0.1677 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8820 -4.3300 -0.0401 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6737 -3.4862 -0.8378 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4913 -3.3164 -2.2745 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2045 -2.7887 -2.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0430 -4.4954 -3.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5211 -4.6049 -2.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7971 -2.1232 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8268 -2.2910 1.1161 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8490 -1.0613 -0.9104 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1544 1.7471 4.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7678 0.3869 3.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1413 1.1057 3.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8069 2.0030 2.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0012 3.2806 3.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0060 3.1135 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8430 4.6689 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2495 4.1894 0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8269 3.4958 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4207 2.0872 -0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9887 1.4171 0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9871 -0.1068 1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2831 0.4940 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3235 -0.7113 -0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9042 -1.6099 0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9207 0.7728 -1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5462 -0.9244 -2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9114 0.9978 -0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5959 0.4247 -1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3907 -1.8765 -1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8261 -1.4017 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8933 0.0618 0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3583 -1.5934 0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6513 0.4694 -1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1820 -1.2127 -2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3603 0.3574 -2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1955 1.1956 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4071 0.6169 0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1439 4.1883 0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 5.2672 0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 2.9767 -1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3579 4.4287 -1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1848 4.5169 -3.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5907 4.3568 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HETATM 3 C UNK 0 10.003 2.723 1.712 0.00 0.00 C+0 HETATM 4 C UNK 0 10.803 3.865 0.974 0.00 0.00 C+0 HETATM 5 C UNK 0 9.926 1.645 0.682 0.00 0.00 C+0 HETATM 6 C UNK 0 9.291 0.388 1.108 0.00 0.00 C+0 HETATM 7 C UNK 0 9.261 -0.611 -0.048 0.00 0.00 C+0 HETATM 8 C UNK 0 8.486 -0.149 -1.219 0.00 0.00 C+0 HETATM 9 C UNK 0 7.017 0.145 -0.932 0.00 0.00 C+0 HETATM 10 C UNK 0 6.315 -1.071 -0.410 0.00 0.00 C+0 HETATM 11 C UNK 0 4.870 -0.747 -0.142 0.00 0.00 C+0 HETATM 12 C UNK 0 4.133 -0.322 -1.359 0.00 0.00 C+0 HETATM 13 C UNK 0 2.703 -0.008 -1.221 0.00 0.00 C+0 HETATM 14 C UNK 0 2.302 1.097 -0.280 0.00 0.00 C+0 HETATM 15 C UNK 0 2.936 2.372 -0.388 0.00 0.00 C+0 HETATM 16 O UNK 0 4.053 2.457 -1.028 0.00 0.00 O+0 HETATM 17 N UNK 0 2.455 3.572 0.152 0.00 0.00 N+0 HETATM 18 C UNK 0 1.091 4.127 0.059 0.00 0.00 C+0 HETATM 19 C UNK 0 0.649 4.003 -1.347 0.00 0.00 C+0 HETATM 20 C UNK 0 1.546 4.745 -2.334 0.00 0.00 C+0 HETATM 21 C UNK 0 1.611 6.182 -2.162 0.00 0.00 C+0 HETATM 22 N UNK 0 2.537 6.983 -2.925 0.00 0.00 N+0 HETATM 23 O UNK 0 0.895 6.830 -1.369 0.00 0.00 O+0 HETATM 24 C UNK 0 0.237 3.603 1.131 0.00 0.00 C+0 HETATM 25 O UNK 0 0.646 2.482 1.653 0.00 0.00 O+0 HETATM 26 N UNK 0 -0.932 4.057 1.724 0.00 0.00 N+0 HETATM 27 C UNK 0 -2.239 4.394 1.123 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.208 5.787 0.605 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.390 6.385 -0.032 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.912 5.776 -1.279 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.273 7.906 -0.153 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.799 3.299 0.353 0.00 0.00 C+0 HETATM 33 O UNK 0 -2.521 3.178 -0.870 0.00 0.00 O+0 HETATM 34 N UNK 0 -3.677 2.273 0.837 0.00 0.00 N+0 HETATM 35 C UNK 0 -4.447 2.303 2.033 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.649 3.164 1.980 0.00 0.00 C+0 HETATM 37 C UNK 0 -6.729 2.916 1.014 0.00 0.00 C+0 HETATM 38 C UNK 0 -6.426 2.935 -0.433 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.714 4.130 1.213 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.599 0.981 2.687 0.00 0.00 C+0 HETATM 41 O UNK 0 -4.615 1.035 3.991 0.00 0.00 O+0 HETATM 42 N UNK 0 -4.722 -0.293 2.147 0.00 0.00 N+0 HETATM 43 C UNK 0 -5.750 -0.845 1.287 0.00 0.00 C+0 HETATM 44 C UNK 0 -6.732 -1.570 2.163 0.00 0.00 C+0 HETATM 45 C UNK 0 -7.255 -0.547 3.185 0.00 0.00 C+0 HETATM 46 C UNK 0 -7.990 -1.944 1.383 0.00 0.00 C+0 HETATM 47 C UNK 0 -8.669 -0.708 0.839 0.00 0.00 C+0 HETATM 48 C UNK 0 -5.227 -1.617 0.143 0.00 0.00 C+0 HETATM 49 O UNK 0 -5.687 -1.157 -1.000 0.00 0.00 O+0 HETATM 50 N UNK 0 -4.374 -2.694 0.006 0.00 0.00 N+0 HETATM 51 C UNK 0 -4.480 -4.125 0.133 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.796 -4.672 0.553 0.00 0.00 C+0 HETATM 53 C UNK 0 -5.791 -6.155 0.660 0.00 0.00 C+0 HETATM 54 O UNK 0 -4.723 -6.735 0.374 0.00 0.00 O+0 HETATM 55 O UNK 0 -6.902 -6.879 1.055 0.00 0.00 O+0 HETATM 56 C UNK 0 -3.443 -4.756 0.981 0.00 0.00 C+0 HETATM 57 O UNK 0 -3.590 -4.554 2.243 0.00 0.00 O+0 HETATM 58 N UNK 0 -2.358 -5.525 0.524 0.00 0.00 N+0 HETATM 59 C UNK 0 -1.501 -5.273 -0.615 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.728 -6.031 -1.842 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.657 -7.468 -2.004 0.00 0.00 C+0 HETATM 62 C UNK 0 -2.545 -8.371 -1.231 0.00 0.00 C+0 HETATM 63 C UNK 0 -0.295 -8.123 -2.058 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.079 -5.297 -0.166 0.00 0.00 C+0 HETATM 65 O UNK 0 0.271 -6.498 0.168 0.00 0.00 O+0 HETATM 66 N UNK 0 0.882 -4.330 -0.040 0.00 0.00 N+0 HETATM 67 C UNK 0 1.674 -3.486 -0.838 0.00 0.00 C+0 HETATM 68 C UNK 0 1.491 -3.316 -2.275 0.00 0.00 C+0 HETATM 69 C UNK 0 0.205 -2.789 -2.788 0.00 0.00 C+0 HETATM 70 C UNK 0 2.043 -4.495 -3.047 0.00 0.00 C+0 HETATM 71 C UNK 0 3.521 -4.605 -2.750 0.00 0.00 C+0 HETATM 72 C UNK 0 1.797 -2.123 -0.132 0.00 0.00 C+0 HETATM 73 O UNK 0 1.827 -2.291 1.116 0.00 0.00 O+0 HETATM 74 O UNK 0 1.849 -1.061 -0.910 0.00 0.00 O+0 HETATM 75 H UNK 0 10.154 1.747 4.922 0.00 0.00 H+0 HETATM 76 H UNK 0 10.768 0.387 3.922 0.00 0.00 H+0 HETATM 77 H UNK 0 9.141 1.106 3.622 0.00 0.00 H+0 HETATM 78 H UNK 0 11.807 2.003 2.620 0.00 0.00 H+0 HETATM 79 H UNK 0 11.001 3.281 3.559 0.00 0.00 H+0 HETATM 80 H UNK 0 9.006 3.114 1.982 0.00 0.00 H+0 HETATM 81 H UNK 0 10.843 4.669 1.729 0.00 0.00 H+0 HETATM 82 H UNK 0 10.249 4.189 0.095 0.00 0.00 H+0 HETATM 83 H UNK 0 11.827 3.496 0.805 0.00 0.00 H+0 HETATM 84 H UNK 0 9.421 2.087 -0.243 0.00 0.00 H+0 HETATM 85 H UNK 0 10.989 1.417 0.374 0.00 0.00 H+0 HETATM 86 H UNK 0 9.987 -0.107 1.849 0.00 0.00 H+0 HETATM 87 H UNK 0 8.283 0.494 1.525 0.00 0.00 H+0 HETATM 88 H UNK 0 10.323 -0.711 -0.371 0.00 0.00 H+0 HETATM 89 H UNK 0 8.904 -1.610 0.314 0.00 0.00 H+0 HETATM 90 H UNK 0 8.921 0.773 -1.636 0.00 0.00 H+0 HETATM 91 H UNK 0 8.546 -0.924 -2.019 0.00 0.00 H+0 HETATM 92 H UNK 0 6.911 0.998 -0.268 0.00 0.00 H+0 HETATM 93 H UNK 0 6.596 0.425 -1.926 0.00 0.00 H+0 HETATM 94 H UNK 0 6.391 -1.877 -1.198 0.00 0.00 H+0 HETATM 95 H UNK 0 6.826 -1.402 0.520 0.00 0.00 H+0 HETATM 96 H UNK 0 4.893 0.062 0.653 0.00 0.00 H+0 HETATM 97 H UNK 0 4.358 -1.593 0.396 0.00 0.00 H+0 HETATM 98 H UNK 0 4.651 0.469 -1.953 0.00 0.00 H+0 HETATM 99 H UNK 0 4.182 -1.213 -2.068 0.00 0.00 H+0 HETATM 100 H UNK 0 2.360 0.357 -2.246 0.00 0.00 H+0 HETATM 101 H UNK 0 1.196 1.196 -0.509 0.00 0.00 H+0 HETATM 102 H UNK 0 2.407 0.617 0.748 0.00 0.00 H+0 HETATM 103 H UNK 0 3.144 4.188 0.708 0.00 0.00 H+0 HETATM 104 H UNK 0 1.212 5.267 0.205 0.00 0.00 H+0 HETATM 105 H UNK 0 0.584 2.977 -1.757 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.358 4.429 -1.562 0.00 0.00 H+0 HETATM 107 H UNK 0 1.185 4.517 -3.381 0.00 0.00 H+0 HETATM 108 H UNK 0 2.591 4.357 -2.327 0.00 0.00 H+0 HETATM 109 H UNK 0 2.166 7.471 -3.794 0.00 0.00 H+0 HETATM 110 H UNK 0 3.523 7.107 -2.683 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.939 4.208 2.803 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.979 4.482 2.006 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.877 6.486 1.461 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.360 5.878 -0.139 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.244 6.271 0.730 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.630 6.526 -1.732 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.130 5.526 -2.024 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.491 4.880 -1.041 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.095 8.284 0.874 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.253 8.273 -0.479 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.497 8.221 -0.849 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.740 1.402 0.248 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.734 2.917 2.750 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.056 3.208 3.054 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.360 4.265 1.846 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.402 2.071 1.315 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.421 2.657 -0.751 0.00 0.00 H+0 HETATM 128 H UNK 0 -6.654 3.927 -0.916 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.178 2.248 -0.934 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.954 4.243 2.269 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.124 5.002 0.880 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.559 4.023 0.532 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.961 -1.014 2.382 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.343 0.049 0.927 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.352 -2.384 2.754 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.023 0.476 2.875 0.00 0.00 H+0 HETATM 137 H UNK 0 -6.715 -0.706 4.158 0.00 0.00 H+0 HETATM 138 H UNK 0 -8.345 -0.631 3.344 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.763 -2.659 0.577 0.00 0.00 H+0 HETATM 140 H UNK 0 -8.659 -2.460 2.102 0.00 0.00 H+0 HETATM 141 H UNK 0 -8.113 -0.313 -0.053 0.00 0.00 H+0 HETATM 142 H UNK 0 -8.907 0.054 1.568 0.00 0.00 H+0 HETATM 143 H UNK 0 -9.651 -1.056 0.407 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.347 -2.457 -0.308 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.332 -4.593 -0.920 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.087 -4.279 1.520 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.533 -4.464 -0.279 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.939 -7.883 1.025 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.102 -6.397 1.084 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.774 -4.186 -0.905 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.008 -5.594 -2.623 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.730 -5.703 -2.322 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.035 -7.632 -3.102 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.484 -8.314 -0.146 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.286 -9.457 -1.461 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.596 -8.223 -1.604 0.00 0.00 H+0 HETATM 157 H UNK 0 0.531 -7.486 -2.327 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.127 -8.785 -1.158 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.339 -8.902 -2.887 0.00 0.00 H+0 HETATM 160 H UNK 0 1.153 -4.146 1.029 0.00 0.00 H+0 HETATM 161 H UNK 0 2.754 -3.859 -0.712 0.00 0.00 H+0 HETATM 162 H UNK 0 2.249 -2.488 -2.551 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.555 -2.537 -2.018 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.254 -3.534 -3.466 0.00 0.00 H+0 HETATM 165 H UNK 0 0.325 -1.878 -3.432 0.00 0.00 H+0 HETATM 166 H UNK 0 1.521 -5.430 -2.913 0.00 0.00 H+0 HETATM 167 H UNK 0 1.949 -4.220 -4.127 0.00 0.00 H+0 HETATM 168 H UNK 0 4.016 -4.978 -3.675 0.00 0.00 H+0 HETATM 169 H UNK 0 3.906 -3.599 -2.470 0.00 0.00 H+0 HETATM 170 H UNK 0 3.773 -5.289 -1.941 0.00 0.00 H+0 CONECT 1 2 75 76 77 CONECT 2 1 3 78 79 CONECT 3 2 4 5 80 CONECT 4 3 81 82 83 CONECT 5 3 6 84 85 CONECT 6 5 7 86 87 CONECT 7 6 8 88 89 CONECT 8 7 9 90 91 CONECT 9 8 10 92 93 CONECT 10 9 11 94 95 CONECT 11 10 12 96 97 CONECT 12 11 13 98 99 CONECT 13 12 14 74 100 CONECT 14 13 15 101 102 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 103 CONECT 18 17 19 24 104 CONECT 19 18 20 105 106 CONECT 20 19 21 107 108 CONECT 21 20 22 23 CONECT 22 21 109 110 CONECT 23 21 CONECT 24 18 25 26 CONECT 25 24 CONECT 26 24 27 111 CONECT 27 26 28 32 112 CONECT 28 27 29 113 114 CONECT 29 28 30 31 115 CONECT 30 29 116 117 118 CONECT 31 29 119 120 121 CONECT 32 27 33 34 CONECT 33 32 CONECT 34 32 35 122 CONECT 35 34 36 40 123 CONECT 36 35 37 124 125 CONECT 37 36 38 39 126 CONECT 38 37 127 128 129 CONECT 39 37 130 131 132 CONECT 40 35 41 42 CONECT 41 40 CONECT 42 40 43 133 CONECT 43 42 44 48 134 CONECT 44 43 45 46 135 CONECT 45 44 136 137 138 CONECT 46 44 47 139 140 CONECT 47 46 141 142 143 CONECT 48 43 49 50 CONECT 49 48 CONECT 50 48 51 144 CONECT 51 50 52 56 145 CONECT 52 51 53 146 147 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 148 CONECT 56 51 57 58 CONECT 57 56 CONECT 58 56 59 149 CONECT 59 58 60 64 150 CONECT 60 59 61 151 152 CONECT 61 60 62 63 153 CONECT 62 61 154 155 156 CONECT 63 61 157 158 159 CONECT 64 59 65 66 CONECT 65 64 CONECT 66 64 67 160 CONECT 67 66 68 72 161 CONECT 68 67 69 70 162 CONECT 69 68 163 164 165 CONECT 70 68 71 166 167 CONECT 71 70 168 169 170 CONECT 72 67 73 74 CONECT 73 72 CONECT 74 72 13 CONECT 75 1 CONECT 76 1 CONECT 77 1 CONECT 78 2 CONECT 79 2 CONECT 80 3 CONECT 81 4 CONECT 82 4 CONECT 83 4 CONECT 84 5 CONECT 85 5 CONECT 86 6 CONECT 87 6 CONECT 88 7 CONECT 89 7 CONECT 90 8 CONECT 91 8 CONECT 92 9 CONECT 93 9 CONECT 94 10 CONECT 95 10 CONECT 96 11 CONECT 97 11 CONECT 98 12 CONECT 99 12 CONECT 100 13 CONECT 101 14 CONECT 102 14 CONECT 103 17 CONECT 104 18 CONECT 105 19 CONECT 106 19 CONECT 107 20 CONECT 108 20 CONECT 109 22 CONECT 110 22 CONECT 111 26 CONECT 112 27 CONECT 113 28 CONECT 114 28 CONECT 115 29 CONECT 116 30 CONECT 117 30 CONECT 118 30 CONECT 119 31 CONECT 120 31 CONECT 121 31 CONECT 122 34 CONECT 123 35 CONECT 124 36 CONECT 125 36 CONECT 126 37 CONECT 127 38 CONECT 128 38 CONECT 129 38 CONECT 130 39 CONECT 131 39 CONECT 132 39 CONECT 133 42 CONECT 134 43 CONECT 135 44 CONECT 136 45 CONECT 137 45 CONECT 138 45 CONECT 139 46 CONECT 140 46 CONECT 141 47 CONECT 142 47 CONECT 143 47 CONECT 144 50 CONECT 145 51 CONECT 146 52 CONECT 147 52 CONECT 148 55 CONECT 149 58 CONECT 150 59 CONECT 151 60 CONECT 152 60 CONECT 153 61 CONECT 154 62 CONECT 155 62 CONECT 156 62 CONECT 157 63 CONECT 158 63 CONECT 159 63 CONECT 160 66 CONECT 161 67 CONECT 162 68 CONECT 163 69 CONECT 164 69 CONECT 165 69 CONECT 166 70 CONECT 167 70 CONECT 168 71 CONECT 169 71 CONECT 170 71 MASTER 0 0 0 0 0 0 0 0 170 0 340 0 END SMILES for NP0001712 (Lichenysin-G8a)[H]OC(=O)C([H])([H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0001712 (Lichenysin-G8a)InChI=1S/C54H96N8O12/c1-13-34(10)22-20-18-16-17-19-21-23-37-29-44(64)56-38(24-25-43(55)63)48(67)57-39(26-31(4)5)49(68)58-40(27-32(6)7)51(70)61-46(35(11)14-2)53(72)60-42(30-45(65)66)50(69)59-41(28-33(8)9)52(71)62-47(36(12)15-3)54(73)74-37/h31-42,46-47H,13-30H2,1-12H3,(H2,55,63)(H,56,64)(H,57,67)(H,58,68)(H,59,69)(H,60,72)(H,61,70)(H,62,71)(H,65,66)/t34-,35+,36-,37-,38+,39+,40+,41-,42-,46-,47+/m1/s1 3D Structure for NP0001712 (Lichenysin-G8a) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C54H96N8O12 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1049.4060 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1048.71477 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(3S,6R,9R,12R,15S,18S,21S,25R)-3-[(2R)-butan-2-yl]-12-[(2S)-butan-2-yl]-21-(2-carbamoylethyl)-6,15,18-tris(2-methylpropyl)-25-[(9R)-9-methylundecyl]-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl]acetic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(3S,6R,9R,12R,15S,18S,21S,25R)-3-[(2R)-butan-2-yl]-12-[(2S)-butan-2-yl]-21-(2-carbamoylethyl)-6,15,18-tris(2-methylpropyl)-25-[(9R)-9-methylundecyl]-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl]acetic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC(C)CCCCCCCCC1CC(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CC(O)=O)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)O1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C54H96N8O12/c1-13-34(10)22-20-18-16-17-19-21-23-37-29-44(64)56-38(24-25-43(55)63)48(67)57-39(26-31(4)5)49(68)58-40(27-32(6)7)51(70)61-46(35(11)14-2)53(72)60-42(30-45(65)66)50(69)59-41(28-33(8)9)52(71)62-47(36(12)15-3)54(73)74-37/h31-42,46-47H,13-30H2,1-12H3,(H2,55,63)(H,56,64)(H,57,67)(H,58,68)(H,59,69)(H,60,72)(H,61,70)(H,62,71)(H,65,66) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NDTGVBMZLOGOLU-UHFFFAOYSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA007583 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78444078 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 85166304 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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