Showing NP-Card for Lyngbyazothrin A (NP0008593)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:08:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:00:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008593 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Lyngbyazothrin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Lyngbyazothrin A belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Lyngbyazothrin A is found in Lyngbya and Lyngbya sp. 36.91. Based on a literature review very few articles have been published on Lyngbyazothrin A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008593 (Lyngbyazothrin A)
Mrv1652307012119563D
189193 0 0 0 0 999 V2000
3.8924 4.0529 -4.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7557 2.9036 -3.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5884 3.0747 -1.8619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4698 1.9241 -1.0500 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1514 1.6145 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4210 1.1289 1.0818 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5733 1.7717 0.4363 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9677 3.2433 0.6653 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2963 3.2816 1.1564 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4451 1.1709 -0.5454 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5270 0.3191 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6792 0.7479 -0.7731 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5601 -1.0587 0.1817 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4307 -1.0872 1.4009 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8581 -0.6682 1.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9687 -0.1855 2.5222 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9300 -0.3001 3.7149 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2551 -1.6466 0.3621 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8834 -2.9942 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7326 -3.1645 -0.3469 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6494 -4.1379 0.5532 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9419 -4.4334 -0.1190 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1931 -5.8924 0.3211 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0355 -6.1719 1.2939 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9939 -5.4349 0.5171 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7844 -5.8410 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8767 -6.1350 0.8058 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3709 -5.9954 -1.4587 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3837 -5.5414 -2.4736 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5300 -5.3959 -3.7005 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1297 -5.7311 -3.3474 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0925 -5.5442 -1.8695 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0202 -5.0370 -1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6602 -3.8169 -1.3220 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2019 -5.7231 -0.0864 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1599 -5.7128 -0.5962 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0301 -4.6027 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7154 -4.3957 -1.6405 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2122 -3.6392 0.5227 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2778 -4.1586 1.4431 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9130 -5.4972 2.0376 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7123 -5.4813 2.8844 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1230 -6.7023 3.3069 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1779 -4.4170 3.2570 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3761 -2.2795 0.1046 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2775 -1.6926 -0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8238 -1.0988 -1.8096 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7807 -1.6360 -0.6610 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3486 -2.0277 -1.8640 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2066 -0.2455 -0.2284 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0129 -0.3044 1.0044 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3123 -0.9753 1.0180 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2307 -0.3837 0.1098 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4491 -2.4319 0.8366 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9799 -2.7017 0.9472 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4941 -2.3414 2.1516 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3355 -4.0430 0.4138 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6766 -4.2025 -0.8154 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8178 -4.0379 0.0782 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3153 -5.3293 -0.4791 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6195 -5.7236 -1.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2085 -6.4776 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1216 0.6843 -0.2482 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1755 2.0014 -0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2377 2.3737 -1.6215 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2559 2.8850 -0.5395 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6409 3.8939 -1.6026 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7774 4.6030 -0.8349 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6151 4.1922 0.6153 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1753 3.7799 0.5956 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0828 4.1051 1.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2055 3.7447 2.6332 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8120 4.7915 1.0744 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4231 5.5484 2.3642 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4802 6.5465 2.6841 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6700 7.6074 1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9121 8.7541 1.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0779 9.7866 0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0026 9.6829 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1621 10.7164 -1.1109 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3510 11.8624 -0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7601 8.5388 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5863 7.5190 0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7382 3.9151 0.7002 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5740 4.1830 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4361 3.3950 0.9547 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2078 5.1500 -0.5227 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7454 5.2176 -1.9408 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6981 5.6594 -2.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4557 6.3581 -2.4753 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6789 5.0331 -0.4553 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5356 4.4611 -1.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4404 5.2145 -1.9289 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2283 4.8897 -3.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9678 4.3768 -4.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6345 3.6988 -5.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7808 1.8787 -3.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7666 1.1981 -1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8037 1.2996 1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3428 3.7510 1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0463 3.6769 -0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7299 4.1367 0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1938 1.4613 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1078 -1.7396 -0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4389 -2.1140 1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9840 0.4285 1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6053 -1.2167 1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0606 -0.9495 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9748 -0.4975 2.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0099 0.8835 2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6785 -1.2117 4.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7773 0.5635 4.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9774 -0.2605 3.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5109 -0.9289 0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9582 -3.9933 1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9060 -4.3687 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7925 -3.8158 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1232 -6.5734 -0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1598 -5.9680 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2198 -5.5776 2.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8502 -7.1899 1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3321 -7.1364 -1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8614 -4.5908 -2.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1880 -6.3154 -2.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8897 -6.0688 -4.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5999 -4.3646 -4.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4762 -5.0482 -3.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9601 -6.8182 -3.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4543 -6.7954 0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2651 -5.1446 0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5010 -6.6430 -0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2402 -3.7308 1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5162 -3.4217 2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2150 -4.3725 0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7898 -5.9639 2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6691 -6.2089 1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5799 -7.2470 2.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4321 -7.0854 4.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6587 -1.5862 0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0469 -2.3249 0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8741 -1.6246 -2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9751 0.0384 -1.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4026 -0.7770 1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1693 0.7366 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7923 -0.7388 2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3764 0.5718 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2464 -2.8284 -0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0031 -2.9999 1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3889 -1.9565 0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9802 -1.4678 2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1520 -4.8505 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.3576 -6.2553 -2.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0158 -7.2214 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2424 -7.0383 0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3302 -6.1870 1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2068 0.4298 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1927 2.2446 -0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8411 4.6343 -1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0151 3.4342 -2.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7181 5.6905 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7283 4.1877 -1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8587 4.9345 1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1504 3.2305 0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9994 5.5875 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3512 4.8078 3.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4703 6.0857 2.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5013 6.0621 2.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3329 7.0112 3.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1742 8.8860 2.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4752 10.6865 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2938 11.5457 -1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6181 12.6306 -1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4929 12.2477 0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4831 8.4491 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1891 6.6241 0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0077 2.8782 0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9753 6.1713 -0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0380 4.3880 -2.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4398 4.9026 -1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8964 5.9888 -3.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8136 6.5767 -1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3173 7.1319 -1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1363 5.4511 0.4184 H 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 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
7 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
13 18 1 0 0 0 0
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19 20 2 0 0 0 0
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32 33 1 0 0 0 0
33 34 2 0 0 0 0
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37 38 2 0 0 0 0
37 39 1 0 0 0 0
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40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 2 0 0 0 0
39 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
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50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
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57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
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78 79 2 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
79 82 1 0 0 0 0
82 83 2 0 0 0 0
73 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 2 0 0 0 0
85 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 1 0 0 0 0
87 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 2 0 0 0 0
92 3 1 0 0 0 0
25 21 1 0 0 0 0
32 28 1 0 0 0 0
70 66 1 0 0 0 0
83 76 1 0 0 0 0
1 94 1 0 0 0 0
1 95 1 0 0 0 0
1 96 1 0 0 0 0
2 97 1 0 0 0 0
4 98 1 0 0 0 0
7 99 1 1 0 0 0
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8101 1 0 0 0 0
9102 1 0 0 0 0
10103 1 0 0 0 0
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14105 1 1 0 0 0
15106 1 0 0 0 0
15107 1 0 0 0 0
15108 1 0 0 0 0
16109 1 0 0 0 0
16110 1 0 0 0 0
17111 1 0 0 0 0
17112 1 0 0 0 0
17113 1 0 0 0 0
18114 1 0 0 0 0
21115 1 1 0 0 0
22116 1 0 0 0 0
22117 1 0 0 0 0
23118 1 0 0 0 0
23119 1 0 0 0 0
24120 1 0 0 0 0
24121 1 0 0 0 0
28122 1 6 0 0 0
29123 1 0 0 0 0
29124 1 0 0 0 0
30125 1 0 0 0 0
30126 1 0 0 0 0
31127 1 0 0 0 0
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35129 1 0 0 0 0
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48140 1 1 0 0 0
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50142 1 6 0 0 0
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73170 1 6 0 0 0
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88184 1 6 0 0 0
89185 1 0 0 0 0
89186 1 0 0 0 0
89187 1 0 0 0 0
90188 1 0 0 0 0
91189 1 0 0 0 0
M END
3D MOL for NP0008593 (Lyngbyazothrin A)
RDKit 3D
189193 0 0 0 0 0 0 0 0999 V2000
3.8924 4.0529 -4.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7557 2.9036 -3.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5884 3.0747 -1.8619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4698 1.9241 -1.0500 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1514 1.6145 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4210 1.1289 1.0818 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5733 1.7717 0.4363 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9677 3.2433 0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2963 3.2816 1.1564 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4451 1.1709 -0.5454 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5270 0.3191 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6792 0.7479 -0.7731 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5601 -1.0587 0.1817 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0008593 (Lyngbyazothrin A)
Mrv1652307012119563D
189193 0 0 0 0 999 V2000
3.8924 4.0529 -4.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.5733 1.7717 0.4363 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.6151 4.1922 0.6153 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1753 3.7799 0.5956 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0828 4.1051 1.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2055 3.7447 2.6332 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8120 4.7915 1.0744 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4231 5.5484 2.3642 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4802 6.5465 2.6841 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6700 7.6074 1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9121 8.7541 1.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0779 9.7866 0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0026 9.6829 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1621 10.7164 -1.1109 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3510 11.8624 -0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7601 8.5388 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5863 7.5190 0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7382 3.9151 0.7002 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5740 4.1830 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4361 3.3950 0.9547 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2078 5.1500 -0.5227 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7454 5.2176 -1.9408 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6981 5.6594 -2.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4557 6.3581 -2.4753 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6789 5.0331 -0.4553 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5356 4.4611 -1.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4404 5.2145 -1.9289 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2283 4.8897 -3.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9678 4.3768 -4.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6345 3.6988 -5.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7808 1.8787 -3.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7666 1.1981 -1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8037 1.2996 1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3428 3.7510 1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0463 3.6769 -0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7299 4.1367 0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1938 1.4613 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1078 -1.7396 -0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4389 -2.1140 1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9840 0.4285 1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6053 -1.2167 1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0606 -0.9495 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9748 -0.4975 2.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0099 0.8835 2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6785 -1.2117 4.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7773 0.5635 4.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9774 -0.2605 3.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5109 -0.9289 0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9582 -3.9933 1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9060 -4.3687 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7925 -3.8158 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1232 -6.5734 -0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1598 -5.9680 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2198 -5.5776 2.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8502 -7.1899 1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3321 -7.1364 -1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8614 -4.5908 -2.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1880 -6.3154 -2.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8897 -6.0688 -4.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5999 -4.3646 -4.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4762 -5.0482 -3.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9601 -6.8182 -3.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4543 -6.7954 0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2651 -5.1446 0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5010 -6.6430 -0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2402 -3.7308 1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5162 -3.4217 2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2150 -4.3725 0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7898 -5.9639 2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6691 -6.2089 1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5799 -7.2470 2.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4321 -7.0854 4.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6587 -1.5862 0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0469 -2.3249 0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8741 -1.6246 -2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9751 0.0384 -1.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4026 -0.7770 1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1693 0.7366 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7923 -0.7388 2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3764 0.5718 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2464 -2.8284 -0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0031 -2.9999 1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3889 -1.9565 0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9802 -1.4678 2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1520 -4.8505 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9337 -4.8490 -0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0700 -3.2280 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3828 -3.7864 0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3959 -5.1821 -0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3253 -4.8146 -2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7451 -6.3729 -1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3576 -6.2553 -2.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0158 -7.2214 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2424 -7.0383 0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3302 -6.1870 1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2068 0.4298 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1927 2.2446 -0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8411 4.6343 -1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0151 3.4342 -2.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7181 5.6905 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7283 4.1877 -1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8587 4.9345 1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1504 3.2305 0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9994 5.5875 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3512 4.8078 3.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4703 6.0857 2.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5013 6.0621 2.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3329 7.0112 3.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1742 8.8860 2.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4752 10.6865 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2938 11.5457 -1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6181 12.6306 -1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4929 12.2477 0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4831 8.4491 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1891 6.6241 0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0077 2.8782 0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9753 6.1713 -0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0380 4.3880 -2.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4398 4.9026 -1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8964 5.9888 -3.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8136 6.5767 -1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3173 7.1319 -1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1363 5.4511 0.4184 H 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
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4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
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10 11 1 0 0 0 0
11 12 2 0 0 0 0
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18 19 1 0 0 0 0
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23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
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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 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 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 0 0 0 0
42 44 2 0 0 0 0
39 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 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
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
50 63 1 0 0 0 0
63 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
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
79 82 1 0 0 0 0
82 83 2 0 0 0 0
73 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 2 0 0 0 0
85 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 1 0 0 0 0
87 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 2 0 0 0 0
92 3 1 0 0 0 0
25 21 1 0 0 0 0
32 28 1 0 0 0 0
70 66 1 0 0 0 0
83 76 1 0 0 0 0
1 94 1 0 0 0 0
1 95 1 0 0 0 0
1 96 1 0 0 0 0
2 97 1 0 0 0 0
4 98 1 0 0 0 0
7 99 1 1 0 0 0
8100 1 0 0 0 0
8101 1 0 0 0 0
9102 1 0 0 0 0
10103 1 0 0 0 0
13104 1 6 0 0 0
14105 1 1 0 0 0
15106 1 0 0 0 0
15107 1 0 0 0 0
15108 1 0 0 0 0
16109 1 0 0 0 0
16110 1 0 0 0 0
17111 1 0 0 0 0
17112 1 0 0 0 0
17113 1 0 0 0 0
18114 1 0 0 0 0
21115 1 1 0 0 0
22116 1 0 0 0 0
22117 1 0 0 0 0
23118 1 0 0 0 0
23119 1 0 0 0 0
24120 1 0 0 0 0
24121 1 0 0 0 0
28122 1 6 0 0 0
29123 1 0 0 0 0
29124 1 0 0 0 0
30125 1 0 0 0 0
30126 1 0 0 0 0
31127 1 0 0 0 0
31128 1 0 0 0 0
35129 1 0 0 0 0
35130 1 0 0 0 0
36131 1 0 0 0 0
39132 1 1 0 0 0
40133 1 0 0 0 0
40134 1 0 0 0 0
41135 1 0 0 0 0
41136 1 0 0 0 0
43137 1 0 0 0 0
43138 1 0 0 0 0
45139 1 0 0 0 0
48140 1 1 0 0 0
49141 1 0 0 0 0
50142 1 6 0 0 0
51143 1 0 0 0 0
51144 1 0 0 0 0
52145 1 1 0 0 0
53146 1 0 0 0 0
54147 1 0 0 0 0
54148 1 0 0 0 0
55149 1 6 0 0 0
56150 1 0 0 0 0
57151 1 1 0 0 0
58152 1 0 0 0 0
59153 1 0 0 0 0
59154 1 0 0 0 0
60155 1 6 0 0 0
61156 1 0 0 0 0
61157 1 0 0 0 0
61158 1 0 0 0 0
62159 1 0 0 0 0
62160 1 0 0 0 0
62161 1 0 0 0 0
63162 1 0 0 0 0
66163 1 1 0 0 0
67164 1 0 0 0 0
67165 1 0 0 0 0
68166 1 0 0 0 0
68167 1 0 0 0 0
69168 1 0 0 0 0
69169 1 0 0 0 0
73170 1 6 0 0 0
74171 1 0 0 0 0
74172 1 0 0 0 0
75173 1 0 0 0 0
75174 1 0 0 0 0
77175 1 0 0 0 0
78176 1 0 0 0 0
81177 1 0 0 0 0
81178 1 0 0 0 0
81179 1 0 0 0 0
82180 1 0 0 0 0
83181 1 0 0 0 0
84182 1 0 0 0 0
87183 1 1 0 0 0
88184 1 6 0 0 0
89185 1 0 0 0 0
89186 1 0 0 0 0
89187 1 0 0 0 0
90188 1 0 0 0 0
91189 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008593
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]3([H])N(C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(O[H])[C@]([H])(N([H])C(=O)[C@@]4([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C1=O)=C(\[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C62H96N12O19/c1-8-33(5)50-58(88)69-42(31-75)55(85)65-38(9-2)54(84)71-51(34(6)76)59(89)67-40(21-18-35-16-19-37(93-7)20-17-35)61(91)73-25-10-13-43(73)56(86)68-41(28-36(77)29-47(79)46(78)27-32(3)4)52(82)60(90)66-39(22-23-48(63)80)53(83)64-30-49(81)72-24-12-15-45(72)62(92)74-26-11-14-44(74)57(87)70-50/h9,16-17,19-20,32-34,36,39-47,50-52,75-79,82H,8,10-15,18,21-31H2,1-7H3,(H2,63,80)(H,64,83)(H,65,85)(H,66,90)(H,67,89)(H,68,86)(H,69,88)(H,70,87)(H,71,84)/b38-9+/t33-,34+,36+,39-,40+,41+,42-,43-,44-,45-,46+,47-,50+,51-,52+/m0/s1
> <INCHI_KEY>
ACFCYNJDAMJVRV-NPTOQFMUSA-N
> <FORMULA>
C62H96N12O19
> <MOLECULAR_WEIGHT>
1313.515
> <EXACT_MASS>
1312.691468919
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
189
> <JCHEM_AVERAGE_POLARIZABILITY>
137.78238283663035
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3S,12S,15R,16R,19S,25R,28S,31E,34S,37R,40S)-37-[(2S)-butan-2-yl]-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-25-[2-(4-methoxyphenyl)ethyl]-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-16-[(2R,4S,5R)-2,4,5-trihydroxy-7-methyloctyl]-1,7,10,13,17,23,26,29,32,35,38-undecaazatetracyclo[38.3.0.0^{3,7}.0^{19,23}]tritetracontan-12-yl]propanamide
> <ALOGPS_LOGP>
-0.20
> <JCHEM_LOGP>
-6.019382177999997
> <ALOGPS_LOGS>
-3.29
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.709084931262941
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.297565746347205
> <JCHEM_PKA_STRONGEST_BASIC>
-3.8604174149160153
> <JCHEM_POLAR_SURFACE_AREA>
467.43
> <JCHEM_REFRACTIVITY>
331.5903000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.79e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,12S,15R,16R,19S,25R,28S,31E,34S,37R,40S)-37-[(2S)-butan-2-yl]-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-25-[2-(4-methoxyphenyl)ethyl]-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-16-[(2R,4S,5R)-2,4,5-trihydroxy-7-methyloctyl]-1,7,10,13,17,23,26,29,32,35,38-undecaazatetracyclo[38.3.0.0^{3,7}.0^{19,23}]tritetracontan-12-yl]propanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008593 (Lyngbyazothrin A)
RDKit 3D
189193 0 0 0 0 0 0 0 0999 V2000
3.8924 4.0529 -4.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7557 2.9036 -3.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5884 3.0747 -1.8619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4698 1.9241 -1.0500 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1514 1.6145 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4210 1.1289 1.0818 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5733 1.7717 0.4363 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9677 3.2433 0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2963 3.2816 1.1564 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4451 1.1709 -0.5454 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5270 0.3191 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6792 0.7479 -0.7731 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5601 -1.0587 0.1817 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4307 -1.0872 1.4009 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8581 -0.6682 1.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9687 -0.1855 2.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9300 -0.3001 3.7149 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2551 -1.6466 0.3621 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8834 -2.9942 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7326 -3.1645 -0.3469 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6494 -4.1379 0.5532 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9419 -4.4334 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1931 -5.8924 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0355 -6.1719 1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9939 -5.4349 0.5171 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7844 -5.8410 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8767 -6.1350 0.8058 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3709 -5.9954 -1.4587 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3837 -5.5414 -2.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5300 -5.3959 -3.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1297 -5.7311 -3.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0925 -5.5442 -1.8695 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0202 -5.0370 -1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6602 -3.8169 -1.3220 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2019 -5.7231 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0008593 (Lyngbyazothrin A)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 3.892 4.053 -4.117 0.00 0.00 C+0 HETATM 2 C UNK 0 3.756 2.904 -3.188 0.00 0.00 C+0 HETATM 3 C UNK 0 3.588 3.075 -1.862 0.00 0.00 C+0 HETATM 4 N UNK 0 3.470 1.924 -1.050 0.00 0.00 N+0 HETATM 5 C UNK 0 4.151 1.615 0.139 0.00 0.00 C+0 HETATM 6 O UNK 0 3.421 1.129 1.082 0.00 0.00 O+0 HETATM 7 C UNK 0 5.573 1.772 0.436 0.00 0.00 C+0 HETATM 8 C UNK 0 5.968 3.243 0.665 0.00 0.00 C+0 HETATM 9 O UNK 0 7.296 3.282 1.156 0.00 0.00 O+0 HETATM 10 N UNK 0 6.445 1.171 -0.545 0.00 0.00 N+0 HETATM 11 C UNK 0 7.527 0.319 -0.385 0.00 0.00 C+0 HETATM 12 O UNK 0 8.679 0.748 -0.773 0.00 0.00 O+0 HETATM 13 C UNK 0 7.560 -1.059 0.182 0.00 0.00 C+0 HETATM 14 C UNK 0 8.431 -1.087 1.401 0.00 0.00 C+0 HETATM 15 C UNK 0 9.858 -0.668 1.090 0.00 0.00 C+0 HETATM 16 C UNK 0 7.969 -0.186 2.522 0.00 0.00 C+0 HETATM 17 C UNK 0 8.930 -0.300 3.715 0.00 0.00 C+0 HETATM 18 N UNK 0 6.255 -1.647 0.362 0.00 0.00 N+0 HETATM 19 C UNK 0 5.883 -2.994 0.190 0.00 0.00 C+0 HETATM 20 O UNK 0 4.733 -3.164 -0.347 0.00 0.00 O+0 HETATM 21 C UNK 0 6.649 -4.138 0.553 0.00 0.00 C+0 HETATM 22 C UNK 0 7.942 -4.433 -0.119 0.00 0.00 C+0 HETATM 23 C UNK 0 8.193 -5.892 0.321 0.00 0.00 C+0 HETATM 24 C UNK 0 7.035 -6.172 1.294 0.00 0.00 C+0 HETATM 25 N UNK 0 5.994 -5.435 0.517 0.00 0.00 N+0 HETATM 26 C UNK 0 4.784 -5.841 -0.060 0.00 0.00 C+0 HETATM 27 O UNK 0 3.877 -6.135 0.806 0.00 0.00 O+0 HETATM 28 C UNK 0 4.371 -5.995 -1.459 0.00 0.00 C+0 HETATM 29 C UNK 0 5.384 -5.541 -2.474 0.00 0.00 C+0 HETATM 30 C UNK 0 4.530 -5.396 -3.700 0.00 0.00 C+0 HETATM 31 C UNK 0 3.130 -5.731 -3.347 0.00 0.00 C+0 HETATM 32 N UNK 0 3.092 -5.544 -1.869 0.00 0.00 N+0 HETATM 33 C UNK 0 2.020 -5.037 -1.119 0.00 0.00 C+0 HETATM 34 O UNK 0 1.660 -3.817 -1.322 0.00 0.00 O+0 HETATM 35 C UNK 0 1.202 -5.723 -0.086 0.00 0.00 C+0 HETATM 36 N UNK 0 -0.160 -5.713 -0.596 0.00 0.00 N+0 HETATM 37 C UNK 0 -1.030 -4.603 -0.604 0.00 0.00 C+0 HETATM 38 O UNK 0 -1.715 -4.396 -1.641 0.00 0.00 O+0 HETATM 39 C UNK 0 -1.212 -3.639 0.523 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.278 -4.159 1.443 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.913 -5.497 2.038 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.712 -5.481 2.884 0.00 0.00 C+0 HETATM 43 N UNK 0 -0.123 -6.702 3.307 0.00 0.00 N+0 HETATM 44 O UNK 0 -0.178 -4.417 3.257 0.00 0.00 O+0 HETATM 45 N UNK 0 -1.376 -2.280 0.105 0.00 0.00 N+0 HETATM 46 C UNK 0 -2.277 -1.693 -0.761 0.00 0.00 C+0 HETATM 47 O UNK 0 -1.824 -1.099 -1.810 0.00 0.00 O+0 HETATM 48 C UNK 0 -3.781 -1.636 -0.661 0.00 0.00 C+0 HETATM 49 O UNK 0 -4.349 -2.028 -1.864 0.00 0.00 O+0 HETATM 50 C UNK 0 -4.207 -0.246 -0.228 0.00 0.00 C+0 HETATM 51 C UNK 0 -5.013 -0.304 1.004 0.00 0.00 C+0 HETATM 52 C UNK 0 -6.312 -0.975 1.018 0.00 0.00 C+0 HETATM 53 O UNK 0 -7.231 -0.384 0.110 0.00 0.00 O+0 HETATM 54 C UNK 0 -6.449 -2.432 0.837 0.00 0.00 C+0 HETATM 55 C UNK 0 -7.980 -2.702 0.947 0.00 0.00 C+0 HETATM 56 O UNK 0 -8.494 -2.341 2.152 0.00 0.00 O+0 HETATM 57 C UNK 0 -8.335 -4.043 0.414 0.00 0.00 C+0 HETATM 58 O UNK 0 -7.677 -4.202 -0.815 0.00 0.00 O+0 HETATM 59 C UNK 0 -9.818 -4.038 0.078 0.00 0.00 C+0 HETATM 60 C UNK 0 -10.315 -5.329 -0.479 0.00 0.00 C+0 HETATM 61 C UNK 0 -9.620 -5.724 -1.762 0.00 0.00 C+0 HETATM 62 C UNK 0 -10.209 -6.478 0.473 0.00 0.00 C+0 HETATM 63 N UNK 0 -3.122 0.684 -0.248 0.00 0.00 N+0 HETATM 64 C UNK 0 -3.176 2.001 -0.831 0.00 0.00 C+0 HETATM 65 O UNK 0 -2.238 2.374 -1.621 0.00 0.00 O+0 HETATM 66 C UNK 0 -4.256 2.885 -0.540 0.00 0.00 C+0 HETATM 67 C UNK 0 -4.641 3.894 -1.603 0.00 0.00 C+0 HETATM 68 C UNK 0 -5.777 4.603 -0.835 0.00 0.00 C+0 HETATM 69 C UNK 0 -5.615 4.192 0.615 0.00 0.00 C+0 HETATM 70 N UNK 0 -4.175 3.780 0.596 0.00 0.00 N+0 HETATM 71 C UNK 0 -3.083 4.105 1.396 0.00 0.00 C+0 HETATM 72 O UNK 0 -3.205 3.745 2.633 0.00 0.00 O+0 HETATM 73 C UNK 0 -1.812 4.792 1.074 0.00 0.00 C+0 HETATM 74 C UNK 0 -1.423 5.548 2.364 0.00 0.00 C+0 HETATM 75 C UNK 0 -2.480 6.547 2.684 0.00 0.00 C+0 HETATM 76 C UNK 0 -2.670 7.607 1.681 0.00 0.00 C+0 HETATM 77 C UNK 0 -1.912 8.754 1.755 0.00 0.00 C+0 HETATM 78 C UNK 0 -2.078 9.787 0.825 0.00 0.00 C+0 HETATM 79 C UNK 0 -3.003 9.683 -0.188 0.00 0.00 C+0 HETATM 80 O UNK 0 -3.162 10.716 -1.111 0.00 0.00 O+0 HETATM 81 C UNK 0 -2.351 11.862 -0.970 0.00 0.00 C+0 HETATM 82 C UNK 0 -3.760 8.539 -0.263 0.00 0.00 C+0 HETATM 83 C UNK 0 -3.586 7.519 0.668 0.00 0.00 C+0 HETATM 84 N UNK 0 -0.738 3.915 0.700 0.00 0.00 N+0 HETATM 85 C UNK 0 0.574 4.183 0.357 0.00 0.00 C+0 HETATM 86 O UNK 0 1.436 3.395 0.955 0.00 0.00 O+0 HETATM 87 C UNK 0 1.208 5.150 -0.523 0.00 0.00 C+0 HETATM 88 C UNK 0 0.745 5.218 -1.941 0.00 0.00 C+0 HETATM 89 C UNK 0 -0.698 5.659 -2.098 0.00 0.00 C+0 HETATM 90 O UNK 0 1.456 6.358 -2.475 0.00 0.00 O+0 HETATM 91 N UNK 0 2.679 5.033 -0.455 0.00 0.00 N+0 HETATM 92 C UNK 0 3.536 4.461 -1.381 0.00 0.00 C+0 HETATM 93 O UNK 0 4.440 5.215 -1.929 0.00 0.00 O+0 HETATM 94 H UNK 0 3.228 4.890 -3.903 0.00 0.00 H+0 HETATM 95 H UNK 0 4.968 4.377 -4.200 0.00 0.00 H+0 HETATM 96 H UNK 0 3.635 3.699 -5.134 0.00 0.00 H+0 HETATM 97 H UNK 0 3.781 1.879 -3.583 0.00 0.00 H+0 HETATM 98 H UNK 0 2.767 1.198 -1.407 0.00 0.00 H+0 HETATM 99 H UNK 0 5.804 1.300 1.422 0.00 0.00 H+0 HETATM 100 H UNK 0 5.343 3.751 1.383 0.00 0.00 H+0 HETATM 101 H UNK 0 6.046 3.677 -0.344 0.00 0.00 H+0 HETATM 102 H UNK 0 7.730 4.137 0.967 0.00 0.00 H+0 HETATM 103 H UNK 0 6.194 1.461 -1.554 0.00 0.00 H+0 HETATM 104 H UNK 0 8.108 -1.740 -0.563 0.00 0.00 H+0 HETATM 105 H UNK 0 8.439 -2.114 1.840 0.00 0.00 H+0 HETATM 106 H UNK 0 9.984 0.429 1.157 0.00 0.00 H+0 HETATM 107 H UNK 0 10.605 -1.217 1.702 0.00 0.00 H+0 HETATM 108 H UNK 0 10.061 -0.950 0.031 0.00 0.00 H+0 HETATM 109 H UNK 0 6.975 -0.498 2.921 0.00 0.00 H+0 HETATM 110 H UNK 0 8.010 0.884 2.241 0.00 0.00 H+0 HETATM 111 H UNK 0 8.678 -1.212 4.295 0.00 0.00 H+0 HETATM 112 H UNK 0 8.777 0.564 4.409 0.00 0.00 H+0 HETATM 113 H UNK 0 9.977 -0.261 3.392 0.00 0.00 H+0 HETATM 114 H UNK 0 5.511 -0.929 0.661 0.00 0.00 H+0 HETATM 115 H UNK 0 6.958 -3.993 1.666 0.00 0.00 H+0 HETATM 116 H UNK 0 7.906 -4.369 -1.216 0.00 0.00 H+0 HETATM 117 H UNK 0 8.793 -3.816 0.277 0.00 0.00 H+0 HETATM 118 H UNK 0 8.123 -6.573 -0.537 0.00 0.00 H+0 HETATM 119 H UNK 0 9.160 -5.968 0.828 0.00 0.00 H+0 HETATM 120 H UNK 0 7.220 -5.578 2.212 0.00 0.00 H+0 HETATM 121 H UNK 0 6.850 -7.190 1.509 0.00 0.00 H+0 HETATM 122 H UNK 0 4.332 -7.136 -1.639 0.00 0.00 H+0 HETATM 123 H UNK 0 5.861 -4.591 -2.301 0.00 0.00 H+0 HETATM 124 H UNK 0 6.188 -6.315 -2.628 0.00 0.00 H+0 HETATM 125 H UNK 0 4.890 -6.069 -4.535 0.00 0.00 H+0 HETATM 126 H UNK 0 4.600 -4.365 -4.153 0.00 0.00 H+0 HETATM 127 H UNK 0 2.476 -5.048 -3.886 0.00 0.00 H+0 HETATM 128 H UNK 0 2.960 -6.818 -3.597 0.00 0.00 H+0 HETATM 129 H UNK 0 1.454 -6.795 0.055 0.00 0.00 H+0 HETATM 130 H UNK 0 1.265 -5.145 0.861 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.501 -6.643 -0.997 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.240 -3.731 1.106 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.516 -3.422 2.219 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.215 -4.372 0.841 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.790 -5.964 2.550 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.669 -6.209 1.189 0.00 0.00 H+0 HETATM 137 H UNK 0 0.580 -7.247 2.781 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.432 -7.085 4.240 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.659 -1.586 0.538 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.047 -2.325 0.121 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.874 -1.625 -2.637 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.975 0.038 -1.051 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.403 -0.777 1.853 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.169 0.737 1.410 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.792 -0.739 2.023 0.00 0.00 H+0 HETATM 146 H UNK 0 -7.376 0.572 0.348 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.246 -2.828 -0.185 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.003 -3.000 1.653 0.00 0.00 H+0 HETATM 149 H UNK 0 -8.389 -1.956 0.182 0.00 0.00 H+0 HETATM 150 H UNK 0 -8.980 -1.468 2.140 0.00 0.00 H+0 HETATM 151 H UNK 0 -8.152 -4.851 1.120 0.00 0.00 H+0 HETATM 152 H UNK 0 -6.934 -4.849 -0.681 0.00 0.00 H+0 HETATM 153 H UNK 0 -10.070 -3.228 -0.661 0.00 0.00 H+0 HETATM 154 H UNK 0 -10.383 -3.786 0.994 0.00 0.00 H+0 HETATM 155 H UNK 0 -11.396 -5.182 -0.726 0.00 0.00 H+0 HETATM 156 H UNK 0 -9.325 -4.815 -2.351 0.00 0.00 H+0 HETATM 157 H UNK 0 -8.745 -6.373 -1.611 0.00 0.00 H+0 HETATM 158 H UNK 0 -10.358 -6.255 -2.401 0.00 0.00 H+0 HETATM 159 H UNK 0 -11.016 -7.221 0.242 0.00 0.00 H+0 HETATM 160 H UNK 0 -9.242 -7.038 0.327 0.00 0.00 H+0 HETATM 161 H UNK 0 -10.330 -6.187 1.525 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.207 0.430 0.170 0.00 0.00 H+0 HETATM 163 H UNK 0 -5.193 2.245 -0.444 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.841 4.634 -1.798 0.00 0.00 H+0 HETATM 165 H UNK 0 -5.015 3.434 -2.516 0.00 0.00 H+0 HETATM 166 H UNK 0 -5.718 5.691 -0.930 0.00 0.00 H+0 HETATM 167 H UNK 0 -6.728 4.188 -1.247 0.00 0.00 H+0 HETATM 168 H UNK 0 -5.859 4.934 1.346 0.00 0.00 H+0 HETATM 169 H UNK 0 -6.150 3.231 0.754 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.999 5.588 0.353 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.351 4.808 3.185 0.00 0.00 H+0 HETATM 172 H UNK 0 -0.470 6.086 2.229 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.501 6.062 2.789 0.00 0.00 H+0 HETATM 174 H UNK 0 -2.333 7.011 3.699 0.00 0.00 H+0 HETATM 175 H UNK 0 -1.174 8.886 2.525 0.00 0.00 H+0 HETATM 176 H UNK 0 -1.475 10.687 0.893 0.00 0.00 H+0 HETATM 177 H UNK 0 -1.294 11.546 -1.051 0.00 0.00 H+0 HETATM 178 H UNK 0 -2.618 12.631 -1.725 0.00 0.00 H+0 HETATM 179 H UNK 0 -2.493 12.248 0.071 0.00 0.00 H+0 HETATM 180 H UNK 0 -4.483 8.449 -1.048 0.00 0.00 H+0 HETATM 181 H UNK 0 -4.189 6.624 0.608 0.00 0.00 H+0 HETATM 182 H UNK 0 -1.008 2.878 0.715 0.00 0.00 H+0 HETATM 183 H UNK 0 0.975 6.171 -0.089 0.00 0.00 H+0 HETATM 184 H UNK 0 1.038 4.388 -2.582 0.00 0.00 H+0 HETATM 185 H UNK 0 -1.440 4.903 -1.858 0.00 0.00 H+0 HETATM 186 H UNK 0 -0.896 5.989 -3.157 0.00 0.00 H+0 HETATM 187 H UNK 0 -0.814 6.577 -1.477 0.00 0.00 H+0 HETATM 188 H UNK 0 1.317 7.132 -1.853 0.00 0.00 H+0 HETATM 189 H UNK 0 3.136 5.451 0.418 0.00 0.00 H+0 CONECT 1 2 94 95 96 CONECT 2 1 3 97 CONECT 3 2 4 92 CONECT 4 3 5 98 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 10 99 CONECT 8 7 9 100 101 CONECT 9 8 102 CONECT 10 7 11 103 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 18 104 CONECT 14 13 15 16 105 CONECT 15 14 106 107 108 CONECT 16 14 17 109 110 CONECT 17 16 111 112 113 CONECT 18 13 19 114 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 25 115 CONECT 22 21 23 116 117 CONECT 23 22 24 118 119 CONECT 24 23 25 120 121 CONECT 25 24 26 21 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 32 122 CONECT 29 28 30 123 124 CONECT 30 29 31 125 126 CONECT 31 30 32 127 128 CONECT 32 31 33 28 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 129 130 CONECT 36 35 37 131 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 45 132 CONECT 40 39 41 133 134 CONECT 41 40 42 135 136 CONECT 42 41 43 44 CONECT 43 42 137 138 CONECT 44 42 CONECT 45 39 46 139 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 50 140 CONECT 49 48 141 CONECT 50 48 51 63 142 CONECT 51 50 52 143 144 CONECT 52 51 53 54 145 CONECT 53 52 146 CONECT 54 52 55 147 148 CONECT 55 54 56 57 149 CONECT 56 55 150 CONECT 57 55 58 59 151 CONECT 58 57 152 CONECT 59 57 60 153 154 CONECT 60 59 61 62 155 CONECT 61 60 156 157 158 CONECT 62 60 159 160 161 CONECT 63 50 64 162 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 70 163 CONECT 67 66 68 164 165 CONECT 68 67 69 166 167 CONECT 69 68 70 168 169 CONECT 70 69 71 66 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 84 170 CONECT 74 73 75 171 172 CONECT 75 74 76 173 174 CONECT 76 75 77 83 CONECT 77 76 78 175 CONECT 78 77 79 176 CONECT 79 78 80 82 CONECT 80 79 81 CONECT 81 80 177 178 179 CONECT 82 79 83 180 CONECT 83 82 76 181 CONECT 84 73 85 182 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 85 88 91 183 CONECT 88 87 89 90 184 CONECT 89 88 185 186 187 CONECT 90 88 188 CONECT 91 87 92 189 CONECT 92 91 93 3 CONECT 93 92 CONECT 94 1 CONECT 95 1 CONECT 96 1 CONECT 97 2 CONECT 98 4 CONECT 99 7 CONECT 100 8 CONECT 101 8 CONECT 102 9 CONECT 103 10 CONECT 104 13 CONECT 105 14 CONECT 106 15 CONECT 107 15 CONECT 108 15 CONECT 109 16 CONECT 110 16 CONECT 111 17 CONECT 112 17 CONECT 113 17 CONECT 114 18 CONECT 115 21 CONECT 116 22 CONECT 117 22 CONECT 118 23 CONECT 119 23 CONECT 120 24 CONECT 121 24 CONECT 122 28 CONECT 123 29 CONECT 124 29 CONECT 125 30 CONECT 126 30 CONECT 127 31 CONECT 128 31 CONECT 129 35 CONECT 130 35 CONECT 131 36 CONECT 132 39 CONECT 133 40 CONECT 134 40 CONECT 135 41 CONECT 136 41 CONECT 137 43 CONECT 138 43 CONECT 139 45 CONECT 140 48 CONECT 141 49 CONECT 142 50 CONECT 143 51 CONECT 144 51 CONECT 145 52 CONECT 146 53 CONECT 147 54 CONECT 148 54 CONECT 149 55 CONECT 150 56 CONECT 151 57 CONECT 152 58 CONECT 153 59 CONECT 154 59 CONECT 155 60 CONECT 156 61 CONECT 157 61 CONECT 158 61 CONECT 159 62 CONECT 160 62 CONECT 161 62 CONECT 162 63 CONECT 163 66 CONECT 164 67 CONECT 165 67 CONECT 166 68 CONECT 167 68 CONECT 168 69 CONECT 169 69 CONECT 170 73 CONECT 171 74 CONECT 172 74 CONECT 173 75 CONECT 174 75 CONECT 175 77 CONECT 176 78 CONECT 177 81 CONECT 178 81 CONECT 179 81 CONECT 180 82 CONECT 181 83 CONECT 182 84 CONECT 183 87 CONECT 184 88 CONECT 185 89 CONECT 186 89 CONECT 187 89 CONECT 188 90 CONECT 189 91 MASTER 0 0 0 0 0 0 0 0 189 0 386 0 END SMILES for NP0008593 (Lyngbyazothrin A)[H]OC([H])([H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]3([H])N(C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(O[H])[C@]([H])(N([H])C(=O)[C@@]4([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C1=O)=C(\[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0008593 (Lyngbyazothrin A)InChI=1S/C62H96N12O19/c1-8-33(5)50-58(88)69-42(31-75)55(85)65-38(9-2)54(84)71-51(34(6)76)59(89)67-40(21-18-35-16-19-37(93-7)20-17-35)61(91)73-25-10-13-43(73)56(86)68-41(28-36(77)29-47(79)46(78)27-32(3)4)52(82)60(90)66-39(22-23-48(63)80)53(83)64-30-49(81)72-24-12-15-45(72)62(92)74-26-11-14-44(74)57(87)70-50/h9,16-17,19-20,32-34,36,39-47,50-52,75-79,82H,8,10-15,18,21-31H2,1-7H3,(H2,63,80)(H,64,83)(H,65,85)(H,66,90)(H,67,89)(H,68,86)(H,69,88)(H,70,87)(H,71,84)/b38-9+/t33-,34+,36+,39-,40+,41+,42-,43-,44-,45-,46+,47-,50+,51-,52+/m0/s1 3D Structure for NP0008593 (Lyngbyazothrin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C62H96N12O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1313.5150 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1312.69147 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3S,12S,15R,16R,19S,25R,28S,31E,34S,37R,40S)-37-[(2S)-butan-2-yl]-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-25-[2-(4-methoxyphenyl)ethyl]-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-16-[(2R,4S,5R)-2,4,5-trihydroxy-7-methyloctyl]-1,7,10,13,17,23,26,29,32,35,38-undecaazatetracyclo[38.3.0.0^{3,7}.0^{19,23}]tritetracontan-12-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(3S,12S,15R,16R,19S,25R,28S,31E,34S,37R,40S)-37-[(2S)-butan-2-yl]-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-25-[2-(4-methoxyphenyl)ethyl]-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-16-[(2R,4S,5R)-2,4,5-trihydroxy-7-methyloctyl]-1,7,10,13,17,23,26,29,32,35,38-undecaazatetracyclo[38.3.0.0^{3,7}.0^{19,23}]tritetracontan-12-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(O)C(CC(O)CC(O)C(O)CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)C(CCC2=CC=C(OC)C=C2)NC(=O)[C@@H](NC(=O)\C(NC(=O)[C@H](CO)NC1=O)=C/C)[C@@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C62H96N12O19/c1-8-33(5)50-58(88)69-42(31-75)55(85)65-38(9-2)54(84)71-51(34(6)76)59(89)67-40(21-18-35-16-19-37(93-7)20-17-35)61(91)73-25-10-13-43(73)56(86)68-41(28-36(77)29-47(79)46(78)27-32(3)4)52(82)60(90)66-39(22-23-48(63)80)53(83)64-30-49(81)72-24-12-15-45(72)62(92)74-26-11-14-44(74)57(87)70-50/h9,16-17,19-20,32-34,36,39-47,50-52,75-79,82H,8,10-15,18,21-31H2,1-7H3,(H2,63,80)(H,64,83)(H,65,85)(H,66,90)(H,67,89)(H,68,86)(H,69,88)(H,70,87)(H,71,84)/b38-9+/t33-,34+,36?,39-,40?,41?,42-,43-,44-,45-,46?,47?,50+,51-,52?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ACFCYNJDAMJVRV-NPTOQFMUSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA016083 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00047982 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 28286673 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 44254417 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
