Showing NP-Card for Lyngbyazothrin B (NP0008594)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:08:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:00:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008594 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Lyngbyazothrin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Lyngbyazothrin B belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Lyngbyazothrin B is found in Lyngbya and Lyngbya sp. 36.91. Based on a literature review very few articles have been published on Lyngbyazothrin B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008594 (Lyngbyazothrin B)
Mrv1652307012119563D
185189 0 0 0 0 999 V2000
5.1876 6.9004 2.9650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9819 6.3384 1.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1603 5.2881 1.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0037 4.7845 0.0629 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0706 3.4193 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3556 3.0147 -1.2625 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9848 2.4427 0.4085 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3719 2.9383 0.3075 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9553 2.8905 -0.9444 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6804 1.1063 0.0916 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4369 -0.0799 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0781 -1.0072 0.9064 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5628 -0.4807 -0.7768 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9252 -0.3677 -0.1027 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0788 -1.1829 1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0000 -0.7427 -1.1091 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3582 -0.6211 -0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4584 -1.7556 -1.4515 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7825 -2.9230 -1.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8207 -3.2176 -2.0203 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9184 -3.9553 -0.1453 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3200 -4.3246 0.2215 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5907 -5.7359 -0.2528 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4939 -5.8455 -1.3258 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3940 -5.2606 -0.5875 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1087 -5.7446 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4219 -6.2588 -1.2605 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4260 -5.7293 1.0119 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3701 -5.8523 2.1564 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2167 -7.2998 2.5789 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7415 -7.4963 2.4489 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4964 -6.8334 1.1543 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5258 -7.2017 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3817 -8.4313 -0.1189 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6125 -6.2552 -0.5087 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7105 -6.4056 0.0542 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9301 -6.0224 -0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8848 -6.8819 -0.5056 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2375 -4.6899 -1.1189 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7554 -4.6976 -2.5422 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4443 -5.7963 -3.3472 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9958 -5.8314 -4.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5267 -6.7859 -5.6264 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1375 -5.0212 -5.1658 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6950 -3.6125 -0.3314 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2972 -2.3520 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3143 -1.8728 1.0741 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8981 -1.5961 -1.2200 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8298 -1.0489 -1.9765 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6792 -0.3688 -0.7580 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7951 -0.7380 0.1697 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7842 -1.6999 -0.5191 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3319 -1.1295 -1.6396 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8396 -2.1304 0.4856 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8034 -3.0615 -0.1584 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4792 -2.5282 -1.2485 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8757 -3.5541 0.8176 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2672 -4.0818 1.9382 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8090 -2.4244 1.1049 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.9230 -2.7529 2.0526 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4736 -3.1943 3.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8956 -3.7757 1.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7512 0.5977 -0.2779 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7311 1.9893 -0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5810 2.4914 -0.6070 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8358 2.8591 -0.2131 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6438 3.2653 -1.3984 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5853 4.2739 -0.7544 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1033 4.4002 0.6777 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6390 4.1663 0.3899 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5235 4.9325 0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2273 4.9463 1.9145 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5858 5.7474 -0.1638 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0044 5.7845 -1.6067 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2445 6.5882 -2.5640 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2814 8.0132 -2.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3384 8.7789 -2.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4173 10.1049 -2.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3988 10.6744 -1.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3416 9.9414 -1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2903 8.5932 -1.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2116 5.4009 -0.0984 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5369 4.7530 0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 3.5388 0.5966 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9557 5.1513 2.2376 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2949 6.6010 2.4303 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1914 7.5739 2.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6039 6.6911 3.8338 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1158 4.3575 2.6430 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4743 4.7423 2.5692 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2489 4.6271 3.6007 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6999 7.8844 2.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8971 6.2823 3.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2537 7.1063 3.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4987 6.7858 0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8339 5.5494 -0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6784 2.6138 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3420 4.0474 0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0021 2.5287 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4373 3.7107 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6261 0.9532 -0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6517 0.3250 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1566 0.7078 0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1902 -1.7178 1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9675 -1.8556 1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3614 -0.5063 1.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8185 -1.7687 -1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9947 -0.0334 -1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2930 0.1156 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1289 -0.2296 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6886 -1.5802 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0437 -1.7639 -2.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2855 -3.6905 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4624 -4.2247 1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0970 -3.7011 -0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6000 -5.8572 -0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4550 -6.4476 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4020 -6.8961 -1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8033 -5.2176 -2.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8232 -4.7830 1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0402 -5.1584 2.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4408 -5.7341 1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8036 -7.9096 1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5922 -7.3932 3.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5638 -8.5962 2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2199 -7.0144 3.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6146 -6.5913 -1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0194 -5.2264 -0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7890 -6.8675 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3627 -4.5821 -1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9196 -3.7243 -3.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6706 -4.8877 -2.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3564 -6.7750 -2.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5468 -5.5547 -3.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4631 -6.6453 -6.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9785 -7.6240 -5.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7511 -3.7742 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5494 -2.2095 -1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1147 -0.7268 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1967 -0.0284 -1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4300 0.1327 0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5061 -1.2512 1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2185 -2.5986 -0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0124 -1.5541 -2.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3001 -2.6976 1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3322 -1.2692 0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3072 -3.9876 -0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1718 -3.1945 -1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4283 -4.4252 0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7651 -3.4312 2.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2741 -2.0633 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2356 -1.5922 1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5339 -1.8249 2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2868 -4.2693 3.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2705 -2.9181 4.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5870 -2.5859 3.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1747 -3.5395 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5498 -4.8115 1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8413 -3.6580 2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8899 0.1857 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5991 2.2838 0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0168 3.7323 -2.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2939 2.4649 -1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5381 5.2542 -1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6147 3.8796 -0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3287 5.2992 1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3963 3.5108 1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6636 6.7927 0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1084 5.9881 -1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9437 4.7080 -1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7374 6.5188 -3.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1952 6.3066 -2.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1408 8.3222 -3.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2592 10.6852 -2.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4385 11.7383 -1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4719 10.3657 -0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5410 8.0012 -1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3768 5.6574 -0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1840 4.9052 3.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1617 6.9374 1.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7553 7.1220 2.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3611 8.4393 2.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1415 8.0029 1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5758 7.6628 4.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9179 3.4094 3.0293 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
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
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
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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 2 0 0 0 0
73 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
86 88 1 0 0 0 0
85 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 2 0 0 0 0
90 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
81 76 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
2 95 1 0 0 0 0
4 96 1 0 0 0 0
7 97 1 1 0 0 0
8 98 1 0 0 0 0
8 99 1 0 0 0 0
9100 1 0 0 0 0
10101 1 0 0 0 0
13102 1 6 0 0 0
14103 1 1 0 0 0
15104 1 0 0 0 0
15105 1 0 0 0 0
15106 1 0 0 0 0
16107 1 0 0 0 0
16108 1 0 0 0 0
17109 1 0 0 0 0
17110 1 0 0 0 0
17111 1 0 0 0 0
18112 1 0 0 0 0
21113 1 1 0 0 0
22114 1 0 0 0 0
22115 1 0 0 0 0
23116 1 0 0 0 0
23117 1 0 0 0 0
24118 1 0 0 0 0
24119 1 0 0 0 0
28120 1 1 0 0 0
29121 1 0 0 0 0
29122 1 0 0 0 0
30123 1 0 0 0 0
30124 1 0 0 0 0
31125 1 0 0 0 0
31126 1 0 0 0 0
35127 1 0 0 0 0
35128 1 0 0 0 0
36129 1 0 0 0 0
39130 1 6 0 0 0
40131 1 0 0 0 0
40132 1 0 0 0 0
41133 1 0 0 0 0
41134 1 0 0 0 0
43135 1 0 0 0 0
43136 1 0 0 0 0
45137 1 0 0 0 0
48138 1 6 0 0 0
49139 1 0 0 0 0
50140 1 6 0 0 0
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51142 1 0 0 0 0
52143 1 6 0 0 0
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54145 1 0 0 0 0
54146 1 0 0 0 0
55147 1 6 0 0 0
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57149 1 6 0 0 0
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68165 1 0 0 0 0
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86180 1 6 0 0 0
87181 1 0 0 0 0
87182 1 0 0 0 0
87183 1 0 0 0 0
88184 1 0 0 0 0
89185 1 0 0 0 0
M END
3D MOL for NP0008594 (Lyngbyazothrin B)
RDKit 3D
185189 0 0 0 0 0 0 0 0999 V2000
5.1876 6.9004 2.9650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9819 6.3384 1.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1603 5.2881 1.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0037 4.7845 0.0629 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0706 3.4193 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3556 3.0147 -1.2625 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9848 2.4427 0.4085 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3719 2.9383 0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9553 2.8905 -0.9444 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6804 1.1063 0.0916 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4369 -0.0799 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0781 -1.0072 0.9064 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5628 -0.4807 -0.7768 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9252 -0.3677 -0.1027 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0788 -1.1829 1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0000 -0.7427 -1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3582 -0.6211 -0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4584 -1.7556 -1.4515 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7825 -2.9230 -1.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0008594 (Lyngbyazothrin B)
Mrv1652307012119563D
185189 0 0 0 0 999 V2000
5.1876 6.9004 2.9650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9819 6.3384 1.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1603 5.2881 1.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0037 4.7845 0.0629 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0706 3.4193 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3556 3.0147 -1.2625 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9848 2.4427 0.4085 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3719 2.9383 0.3075 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9553 2.8905 -0.9444 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.4369 -0.0799 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0781 -1.0072 0.9064 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.0788 -1.1829 1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3384 8.7789 -2.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4173 10.1049 -2.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3988 10.6744 -1.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3416 9.9414 -1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2903 8.5932 -1.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2116 5.4009 -0.0984 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5369 4.7530 0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 3.5388 0.5966 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9557 5.1513 2.2376 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2949 6.6010 2.4303 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1914 7.5739 2.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6039 6.6911 3.8338 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1158 4.3575 2.6430 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4743 4.7423 2.5692 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2489 4.6271 3.6007 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6999 7.8844 2.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8971 6.2823 3.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2537 7.1063 3.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4987 6.7858 0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8339 5.5494 -0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6784 2.6138 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3420 4.0474 0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0021 2.5287 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4373 3.7107 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6261 0.9532 -0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6517 0.3250 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1566 0.7078 0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1902 -1.7178 1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9675 -1.8556 1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3614 -0.5063 1.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8185 -1.7687 -1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9947 -0.0334 -1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2930 0.1156 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1289 -0.2296 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6886 -1.5802 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0437 -1.7639 -2.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2855 -3.6905 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4624 -4.2247 1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0970 -3.7011 -0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6000 -5.8572 -0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4550 -6.4476 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4020 -6.8961 -1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8033 -5.2176 -2.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8232 -4.7830 1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0402 -5.1584 2.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4408 -5.7341 1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8036 -7.9096 1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5922 -7.3932 3.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5638 -8.5962 2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2199 -7.0144 3.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6146 -6.5913 -1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0194 -5.2264 -0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7890 -6.8675 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3627 -4.5821 -1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9196 -3.7243 -3.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6706 -4.8877 -2.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3564 -6.7750 -2.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5468 -5.5547 -3.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4631 -6.6453 -6.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9785 -7.6240 -5.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7511 -3.7742 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5494 -2.2095 -1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1147 -0.7268 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1967 -0.0284 -1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4300 0.1327 0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5061 -1.2512 1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2185 -2.5986 -0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0124 -1.5541 -2.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3001 -2.6976 1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3322 -1.2692 0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3072 -3.9876 -0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1718 -3.1945 -1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4283 -4.4252 0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7651 -3.4312 2.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2741 -2.0633 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2356 -1.5922 1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5339 -1.8249 2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2868 -4.2693 3.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2705 -2.9181 4.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5870 -2.5859 3.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1747 -3.5395 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5498 -4.8115 1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8413 -3.6580 2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8899 0.1857 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5991 2.2838 0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0168 3.7323 -2.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2939 2.4649 -1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5381 5.2542 -1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6147 3.8796 -0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3287 5.2992 1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3963 3.5108 1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6636 6.7927 0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1084 5.9881 -1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9437 4.7080 -1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7374 6.5188 -3.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1952 6.3066 -2.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1408 8.3222 -3.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2592 10.6852 -2.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4385 11.7383 -1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4719 10.3657 -0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5410 8.0012 -1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3768 5.6574 -0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1840 4.9052 3.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1617 6.9374 1.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7553 7.1220 2.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3611 8.4393 2.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1415 8.0029 1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5758 7.6628 4.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9179 3.4094 3.0293 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
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
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 2 0 0 0 0
73 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
86 88 1 0 0 0 0
85 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 2 0 0 0 0
90 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
81 76 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
2 95 1 0 0 0 0
4 96 1 0 0 0 0
7 97 1 1 0 0 0
8 98 1 0 0 0 0
8 99 1 0 0 0 0
9100 1 0 0 0 0
10101 1 0 0 0 0
13102 1 6 0 0 0
14103 1 1 0 0 0
15104 1 0 0 0 0
15105 1 0 0 0 0
15106 1 0 0 0 0
16107 1 0 0 0 0
16108 1 0 0 0 0
17109 1 0 0 0 0
17110 1 0 0 0 0
17111 1 0 0 0 0
18112 1 0 0 0 0
21113 1 1 0 0 0
22114 1 0 0 0 0
22115 1 0 0 0 0
23116 1 0 0 0 0
23117 1 0 0 0 0
24118 1 0 0 0 0
24119 1 0 0 0 0
28120 1 1 0 0 0
29121 1 0 0 0 0
29122 1 0 0 0 0
30123 1 0 0 0 0
30124 1 0 0 0 0
31125 1 0 0 0 0
31126 1 0 0 0 0
35127 1 0 0 0 0
35128 1 0 0 0 0
36129 1 0 0 0 0
39130 1 6 0 0 0
40131 1 0 0 0 0
40132 1 0 0 0 0
41133 1 0 0 0 0
41134 1 0 0 0 0
43135 1 0 0 0 0
43136 1 0 0 0 0
45137 1 0 0 0 0
48138 1 6 0 0 0
49139 1 0 0 0 0
50140 1 6 0 0 0
51141 1 0 0 0 0
51142 1 0 0 0 0
52143 1 6 0 0 0
53144 1 0 0 0 0
54145 1 0 0 0 0
54146 1 0 0 0 0
55147 1 6 0 0 0
56148 1 0 0 0 0
57149 1 6 0 0 0
58150 1 0 0 0 0
59151 1 0 0 0 0
59152 1 0 0 0 0
60153 1 1 0 0 0
61154 1 0 0 0 0
61155 1 0 0 0 0
61156 1 0 0 0 0
62157 1 0 0 0 0
62158 1 0 0 0 0
62159 1 0 0 0 0
63160 1 0 0 0 0
66161 1 1 0 0 0
67162 1 0 0 0 0
67163 1 0 0 0 0
68164 1 0 0 0 0
68165 1 0 0 0 0
69166 1 0 0 0 0
69167 1 0 0 0 0
73168 1 1 0 0 0
74169 1 0 0 0 0
74170 1 0 0 0 0
75171 1 0 0 0 0
75172 1 0 0 0 0
77173 1 0 0 0 0
78174 1 0 0 0 0
79175 1 0 0 0 0
80176 1 0 0 0 0
81177 1 0 0 0 0
82178 1 0 0 0 0
85179 1 1 0 0 0
86180 1 6 0 0 0
87181 1 0 0 0 0
87182 1 0 0 0 0
87183 1 0 0 0 0
88184 1 0 0 0 0
89185 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008594
> <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([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/C61H94N12O18/c1-7-33(5)49-57(87)68-41(31-74)54(84)64-37(8-2)53(83)70-50(34(6)75)58(88)66-39(21-20-35-15-10-9-11-16-35)60(90)72-25-12-17-42(72)55(85)67-40(28-36(76)29-46(78)45(77)27-32(3)4)51(81)59(89)65-38(22-23-47(62)79)52(82)63-30-48(80)71-24-14-19-44(71)61(91)73-26-13-18-43(73)56(86)69-49/h8-11,15-16,32-34,36,38-46,49-51,74-78,81H,7,12-14,17-31H2,1-6H3,(H2,62,79)(H,63,82)(H,64,84)(H,65,89)(H,66,88)(H,67,85)(H,68,87)(H,69,86)(H,70,83)/b37-8+/t33-,34+,36-,38-,39-,40+,41-,42-,43-,44-,45-,46-,49+,50-,51+/m0/s1
> <INCHI_KEY>
OCPKVHKLLYWOOG-AZFXQPBMSA-N
> <FORMULA>
C61H94N12O18
> <MOLECULAR_WEIGHT>
1283.489
> <EXACT_MASS>
1282.680904235
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
185
> <JCHEM_AVERAGE_POLARIZABILITY>
135.68867523394186
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3S,12S,15R,16R,19S,25S,28S,31E,34S,37R,40S)-37-[(2S)-butan-2-yl]-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-25-(2-phenylethyl)-16-[(2S,4S,5S)-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>
-0.21
> <JCHEM_LOGP>
-5.861710912333331
> <ALOGPS_LOGS>
-3.27
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.728040752901753
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.31618720099062
> <JCHEM_PKA_STRONGEST_BASIC>
-3.8604174149160153
> <JCHEM_POLAR_SURFACE_AREA>
458.2
> <JCHEM_REFRACTIVITY>
325.12710000000015
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.82e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,12S,15R,16R,19S,25S,28S,31E,34S,37R,40S)-37-[(2S)-butan-2-yl]-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-25-(2-phenylethyl)-16-[(2S,4S,5S)-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 NP0008594 (Lyngbyazothrin B)
RDKit 3D
185189 0 0 0 0 0 0 0 0999 V2000
5.1876 6.9004 2.9650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9819 6.3384 1.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1603 5.2881 1.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0037 4.7845 0.0629 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0706 3.4193 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3556 3.0147 -1.2625 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9848 2.4427 0.4085 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3719 2.9383 0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9553 2.8905 -0.9444 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6804 1.1063 0.0916 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4369 -0.0799 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0781 -1.0072 0.9064 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5628 -0.4807 -0.7768 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9252 -0.3677 -0.1027 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0788 -1.1829 1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0000 -0.7427 -1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3582 -0.6211 -0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4584 -1.7556 -1.4515 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7825 -2.9230 -1.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8207 -3.2176 -2.0203 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9184 -3.9553 -0.1453 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3200 -4.3246 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5907 -5.7359 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4939 -5.8455 -1.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3940 -5.2606 -0.5875 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1087 -5.7446 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4219 -6.2588 -1.2605 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4260 -5.7293 1.0119 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3701 -5.8523 2.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2167 -7.2998 2.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7415 -7.4963 2.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4964 -6.8334 1.1543 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5258 -7.2017 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3817 -8.4313 -0.1189 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6125 -6.2552 -0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7105 -6.4056 0.0542 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9301 -6.0224 -0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8848 -6.8819 -0.5056 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2375 -4.6899 -1.1189 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7554 -4.6976 -2.5422 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4443 -5.7963 -3.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9958 -5.8314 -4.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5267 -6.7859 -5.6264 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1375 -5.0212 -5.1658 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6950 -3.6125 -0.3314 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2972 -2.3520 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3143 -1.8728 1.0741 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8981 -1.5961 -1.2200 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0008594 (Lyngbyazothrin B)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 5.188 6.900 2.965 0.00 0.00 C+0 HETATM 2 C UNK 0 4.982 6.338 1.606 0.00 0.00 C+0 HETATM 3 C UNK 0 4.160 5.288 1.402 0.00 0.00 C+0 HETATM 4 N UNK 0 4.004 4.785 0.063 0.00 0.00 N+0 HETATM 5 C UNK 0 4.071 3.419 -0.312 0.00 0.00 C+0 HETATM 6 O UNK 0 3.356 3.015 -1.262 0.00 0.00 O+0 HETATM 7 C UNK 0 4.985 2.443 0.409 0.00 0.00 C+0 HETATM 8 C UNK 0 6.372 2.938 0.308 0.00 0.00 C+0 HETATM 9 O UNK 0 6.955 2.890 -0.944 0.00 0.00 O+0 HETATM 10 N UNK 0 4.680 1.106 0.092 0.00 0.00 N+0 HETATM 11 C UNK 0 5.437 -0.080 0.052 0.00 0.00 C+0 HETATM 12 O UNK 0 5.078 -1.007 0.906 0.00 0.00 O+0 HETATM 13 C UNK 0 6.563 -0.481 -0.777 0.00 0.00 C+0 HETATM 14 C UNK 0 7.925 -0.368 -0.103 0.00 0.00 C+0 HETATM 15 C UNK 0 8.079 -1.183 1.128 0.00 0.00 C+0 HETATM 16 C UNK 0 9.000 -0.743 -1.109 0.00 0.00 C+0 HETATM 17 C UNK 0 10.358 -0.621 -0.439 0.00 0.00 C+0 HETATM 18 N UNK 0 6.458 -1.756 -1.452 0.00 0.00 N+0 HETATM 19 C UNK 0 5.782 -2.923 -1.194 0.00 0.00 C+0 HETATM 20 O UNK 0 4.821 -3.218 -2.020 0.00 0.00 O+0 HETATM 21 C UNK 0 5.918 -3.955 -0.145 0.00 0.00 C+0 HETATM 22 C UNK 0 7.320 -4.325 0.222 0.00 0.00 C+0 HETATM 23 C UNK 0 7.591 -5.736 -0.253 0.00 0.00 C+0 HETATM 24 C UNK 0 6.494 -5.846 -1.326 0.00 0.00 C+0 HETATM 25 N UNK 0 5.394 -5.261 -0.588 0.00 0.00 N+0 HETATM 26 C UNK 0 4.109 -5.745 -0.308 0.00 0.00 C+0 HETATM 27 O UNK 0 3.422 -6.259 -1.260 0.00 0.00 O+0 HETATM 28 C UNK 0 3.426 -5.729 1.012 0.00 0.00 C+0 HETATM 29 C UNK 0 4.370 -5.852 2.156 0.00 0.00 C+0 HETATM 30 C UNK 0 4.217 -7.300 2.579 0.00 0.00 C+0 HETATM 31 C UNK 0 2.741 -7.496 2.449 0.00 0.00 C+0 HETATM 32 N UNK 0 2.496 -6.833 1.154 0.00 0.00 N+0 HETATM 33 C UNK 0 1.526 -7.202 0.198 0.00 0.00 C+0 HETATM 34 O UNK 0 1.382 -8.431 -0.119 0.00 0.00 O+0 HETATM 35 C UNK 0 0.613 -6.255 -0.509 0.00 0.00 C+0 HETATM 36 N UNK 0 -0.711 -6.406 0.054 0.00 0.00 N+0 HETATM 37 C UNK 0 -1.930 -6.022 -0.508 0.00 0.00 C+0 HETATM 38 O UNK 0 -2.885 -6.882 -0.506 0.00 0.00 O+0 HETATM 39 C UNK 0 -2.237 -4.690 -1.119 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.755 -4.698 -2.542 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.444 -5.796 -3.347 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.996 -5.831 -4.738 0.00 0.00 C+0 HETATM 43 N UNK 0 -2.527 -6.786 -5.626 0.00 0.00 N+0 HETATM 44 O UNK 0 -1.137 -5.021 -5.166 0.00 0.00 O+0 HETATM 45 N UNK 0 -1.695 -3.612 -0.331 0.00 0.00 N+0 HETATM 46 C UNK 0 -2.297 -2.352 -0.107 0.00 0.00 C+0 HETATM 47 O UNK 0 -2.314 -1.873 1.074 0.00 0.00 O+0 HETATM 48 C UNK 0 -2.898 -1.596 -1.220 0.00 0.00 C+0 HETATM 49 O UNK 0 -1.830 -1.049 -1.976 0.00 0.00 O+0 HETATM 50 C UNK 0 -3.679 -0.369 -0.758 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.795 -0.738 0.170 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.784 -1.700 -0.519 0.00 0.00 C+0 HETATM 53 O UNK 0 -6.332 -1.129 -1.640 0.00 0.00 O+0 HETATM 54 C UNK 0 -6.840 -2.130 0.486 0.00 0.00 C+0 HETATM 55 C UNK 0 -7.803 -3.062 -0.158 0.00 0.00 C+0 HETATM 56 O UNK 0 -8.479 -2.528 -1.248 0.00 0.00 O+0 HETATM 57 C UNK 0 -8.876 -3.554 0.818 0.00 0.00 C+0 HETATM 58 O UNK 0 -8.267 -4.082 1.938 0.00 0.00 O+0 HETATM 59 C UNK 0 -9.809 -2.424 1.105 0.00 0.00 C+0 HETATM 60 C UNK 0 -10.923 -2.753 2.053 0.00 0.00 C+0 HETATM 61 C UNK 0 -10.474 -3.194 3.410 0.00 0.00 C+0 HETATM 62 C UNK 0 -11.896 -3.776 1.485 0.00 0.00 C+0 HETATM 63 N UNK 0 -2.751 0.598 -0.278 0.00 0.00 N+0 HETATM 64 C UNK 0 -2.731 1.989 -0.365 0.00 0.00 C+0 HETATM 65 O UNK 0 -1.581 2.491 -0.607 0.00 0.00 O+0 HETATM 66 C UNK 0 -3.836 2.859 -0.213 0.00 0.00 C+0 HETATM 67 C UNK 0 -4.644 3.265 -1.398 0.00 0.00 C+0 HETATM 68 C UNK 0 -5.585 4.274 -0.754 0.00 0.00 C+0 HETATM 69 C UNK 0 -5.103 4.400 0.678 0.00 0.00 C+0 HETATM 70 N UNK 0 -3.639 4.166 0.390 0.00 0.00 N+0 HETATM 71 C UNK 0 -2.523 4.933 0.648 0.00 0.00 C+0 HETATM 72 O UNK 0 -2.227 4.946 1.915 0.00 0.00 O+0 HETATM 73 C UNK 0 -1.586 5.747 -0.164 0.00 0.00 C+0 HETATM 74 C UNK 0 -2.004 5.785 -1.607 0.00 0.00 C+0 HETATM 75 C UNK 0 -1.244 6.588 -2.564 0.00 0.00 C+0 HETATM 76 C UNK 0 -1.281 8.013 -2.217 0.00 0.00 C+0 HETATM 77 C UNK 0 -2.338 8.779 -2.657 0.00 0.00 C+0 HETATM 78 C UNK 0 -2.417 10.105 -2.380 0.00 0.00 C+0 HETATM 79 C UNK 0 -1.399 10.674 -1.638 0.00 0.00 C+0 HETATM 80 C UNK 0 -0.342 9.941 -1.191 0.00 0.00 C+0 HETATM 81 C UNK 0 -0.290 8.593 -1.489 0.00 0.00 C+0 HETATM 82 N UNK 0 -0.212 5.401 -0.098 0.00 0.00 N+0 HETATM 83 C UNK 0 0.537 4.753 0.890 0.00 0.00 C+0 HETATM 84 O UNK 0 0.980 3.539 0.597 0.00 0.00 O+0 HETATM 85 C UNK 0 0.956 5.151 2.238 0.00 0.00 C+0 HETATM 86 C UNK 0 1.295 6.601 2.430 0.00 0.00 C+0 HETATM 87 C UNK 0 0.191 7.574 2.239 0.00 0.00 C+0 HETATM 88 O UNK 0 1.604 6.691 3.834 0.00 0.00 O+0 HETATM 89 N UNK 0 2.116 4.357 2.643 0.00 0.00 N+0 HETATM 90 C UNK 0 3.474 4.742 2.569 0.00 0.00 C+0 HETATM 91 O UNK 0 4.249 4.627 3.601 0.00 0.00 O+0 HETATM 92 H UNK 0 5.700 7.884 2.848 0.00 0.00 H+0 HETATM 93 H UNK 0 5.897 6.282 3.559 0.00 0.00 H+0 HETATM 94 H UNK 0 4.254 7.106 3.484 0.00 0.00 H+0 HETATM 95 H UNK 0 5.499 6.786 0.738 0.00 0.00 H+0 HETATM 96 H UNK 0 3.834 5.549 -0.663 0.00 0.00 H+0 HETATM 97 H UNK 0 4.678 2.614 1.492 0.00 0.00 H+0 HETATM 98 H UNK 0 6.342 4.047 0.554 0.00 0.00 H+0 HETATM 99 H UNK 0 7.002 2.529 1.127 0.00 0.00 H+0 HETATM 100 H UNK 0 7.437 3.711 -1.196 0.00 0.00 H+0 HETATM 101 H UNK 0 3.626 0.953 -0.156 0.00 0.00 H+0 HETATM 102 H UNK 0 6.652 0.325 -1.596 0.00 0.00 H+0 HETATM 103 H UNK 0 8.157 0.708 0.155 0.00 0.00 H+0 HETATM 104 H UNK 0 7.190 -1.718 1.466 0.00 0.00 H+0 HETATM 105 H UNK 0 8.967 -1.856 1.020 0.00 0.00 H+0 HETATM 106 H UNK 0 8.361 -0.506 1.974 0.00 0.00 H+0 HETATM 107 H UNK 0 8.819 -1.769 -1.440 0.00 0.00 H+0 HETATM 108 H UNK 0 8.995 -0.033 -1.958 0.00 0.00 H+0 HETATM 109 H UNK 0 10.293 0.116 0.380 0.00 0.00 H+0 HETATM 110 H UNK 0 11.129 -0.230 -1.165 0.00 0.00 H+0 HETATM 111 H UNK 0 10.689 -1.580 -0.043 0.00 0.00 H+0 HETATM 112 H UNK 0 7.044 -1.764 -2.369 0.00 0.00 H+0 HETATM 113 H UNK 0 5.285 -3.691 0.713 0.00 0.00 H+0 HETATM 114 H UNK 0 7.462 -4.225 1.318 0.00 0.00 H+0 HETATM 115 H UNK 0 8.097 -3.701 -0.263 0.00 0.00 H+0 HETATM 116 H UNK 0 8.600 -5.857 -0.675 0.00 0.00 H+0 HETATM 117 H UNK 0 7.455 -6.448 0.560 0.00 0.00 H+0 HETATM 118 H UNK 0 6.402 -6.896 -1.575 0.00 0.00 H+0 HETATM 119 H UNK 0 6.803 -5.218 -2.183 0.00 0.00 H+0 HETATM 120 H UNK 0 2.823 -4.783 1.041 0.00 0.00 H+0 HETATM 121 H UNK 0 4.040 -5.158 2.960 0.00 0.00 H+0 HETATM 122 H UNK 0 5.441 -5.734 1.912 0.00 0.00 H+0 HETATM 123 H UNK 0 4.804 -7.910 1.858 0.00 0.00 H+0 HETATM 124 H UNK 0 4.592 -7.393 3.617 0.00 0.00 H+0 HETATM 125 H UNK 0 2.564 -8.596 2.363 0.00 0.00 H+0 HETATM 126 H UNK 0 2.220 -7.014 3.272 0.00 0.00 H+0 HETATM 127 H UNK 0 0.615 -6.591 -1.573 0.00 0.00 H+0 HETATM 128 H UNK 0 1.019 -5.226 -0.440 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.789 -6.867 1.019 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.363 -4.582 -1.196 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.920 -3.724 -3.052 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.671 -4.888 -2.611 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.356 -6.775 -2.828 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.547 -5.555 -3.296 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.463 -6.645 -6.034 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.978 -7.624 -5.869 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.751 -3.774 0.138 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.549 -2.209 -1.874 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.115 -0.727 -1.407 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.197 -0.028 -1.709 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.430 0.133 0.442 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.506 -1.251 1.090 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.218 -2.599 -0.808 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.012 -1.554 -2.493 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.300 -2.698 1.285 0.00 0.00 H+0 HETATM 146 H UNK 0 -7.332 -1.269 0.940 0.00 0.00 H+0 HETATM 147 H UNK 0 -7.307 -3.988 -0.520 0.00 0.00 H+0 HETATM 148 H UNK 0 -9.172 -3.195 -1.525 0.00 0.00 H+0 HETATM 149 H UNK 0 -9.428 -4.425 0.344 0.00 0.00 H+0 HETATM 150 H UNK 0 -7.765 -3.431 2.461 0.00 0.00 H+0 HETATM 151 H UNK 0 -10.274 -2.063 0.157 0.00 0.00 H+0 HETATM 152 H UNK 0 -9.236 -1.592 1.558 0.00 0.00 H+0 HETATM 153 H UNK 0 -11.534 -1.825 2.198 0.00 0.00 H+0 HETATM 154 H UNK 0 -10.287 -4.269 3.518 0.00 0.00 H+0 HETATM 155 H UNK 0 -11.271 -2.918 4.144 0.00 0.00 H+0 HETATM 156 H UNK 0 -9.587 -2.586 3.741 0.00 0.00 H+0 HETATM 157 H UNK 0 -12.175 -3.539 0.447 0.00 0.00 H+0 HETATM 158 H UNK 0 -11.550 -4.811 1.639 0.00 0.00 H+0 HETATM 159 H UNK 0 -12.841 -3.658 2.087 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.890 0.186 0.239 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.599 2.284 0.443 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.017 3.732 -2.164 0.00 0.00 H+0 HETATM 163 H UNK 0 -5.294 2.465 -1.800 0.00 0.00 H+0 HETATM 164 H UNK 0 -5.538 5.254 -1.275 0.00 0.00 H+0 HETATM 165 H UNK 0 -6.615 3.880 -0.692 0.00 0.00 H+0 HETATM 166 H UNK 0 -5.329 5.299 1.190 0.00 0.00 H+0 HETATM 167 H UNK 0 -5.396 3.511 1.281 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.664 6.793 0.250 0.00 0.00 H+0 HETATM 169 H UNK 0 -3.108 5.988 -1.637 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.944 4.708 -1.962 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.737 6.519 -3.591 0.00 0.00 H+0 HETATM 172 H UNK 0 -0.195 6.307 -2.736 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.141 8.322 -3.241 0.00 0.00 H+0 HETATM 174 H UNK 0 -3.259 10.685 -2.737 0.00 0.00 H+0 HETATM 175 H UNK 0 -1.438 11.738 -1.403 0.00 0.00 H+0 HETATM 176 H UNK 0 0.472 10.366 -0.606 0.00 0.00 H+0 HETATM 177 H UNK 0 0.541 8.001 -1.141 0.00 0.00 H+0 HETATM 178 H UNK 0 0.377 5.657 -0.963 0.00 0.00 H+0 HETATM 179 H UNK 0 0.184 4.905 3.029 0.00 0.00 H+0 HETATM 180 H UNK 0 2.162 6.937 1.843 0.00 0.00 H+0 HETATM 181 H UNK 0 -0.755 7.122 2.595 0.00 0.00 H+0 HETATM 182 H UNK 0 0.361 8.439 2.926 0.00 0.00 H+0 HETATM 183 H UNK 0 0.142 8.003 1.236 0.00 0.00 H+0 HETATM 184 H UNK 0 1.576 7.663 4.076 0.00 0.00 H+0 HETATM 185 H UNK 0 1.918 3.409 3.029 0.00 0.00 H+0 CONECT 1 2 92 93 94 CONECT 2 1 3 95 CONECT 3 2 4 90 CONECT 4 3 5 96 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 10 97 CONECT 8 7 9 98 99 CONECT 9 8 100 CONECT 10 7 11 101 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 18 102 CONECT 14 13 15 16 103 CONECT 15 14 104 105 106 CONECT 16 14 17 107 108 CONECT 17 16 109 110 111 CONECT 18 13 19 112 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 25 113 CONECT 22 21 23 114 115 CONECT 23 22 24 116 117 CONECT 24 23 25 118 119 CONECT 25 24 26 21 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 32 120 CONECT 29 28 30 121 122 CONECT 30 29 31 123 124 CONECT 31 30 32 125 126 CONECT 32 31 33 28 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 127 128 CONECT 36 35 37 129 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 45 130 CONECT 40 39 41 131 132 CONECT 41 40 42 133 134 CONECT 42 41 43 44 CONECT 43 42 135 136 CONECT 44 42 CONECT 45 39 46 137 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 50 138 CONECT 49 48 139 CONECT 50 48 51 63 140 CONECT 51 50 52 141 142 CONECT 52 51 53 54 143 CONECT 53 52 144 CONECT 54 52 55 145 146 CONECT 55 54 56 57 147 CONECT 56 55 148 CONECT 57 55 58 59 149 CONECT 58 57 150 CONECT 59 57 60 151 152 CONECT 60 59 61 62 153 CONECT 61 60 154 155 156 CONECT 62 60 157 158 159 CONECT 63 50 64 160 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 70 161 CONECT 67 66 68 162 163 CONECT 68 67 69 164 165 CONECT 69 68 70 166 167 CONECT 70 69 71 66 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 82 168 CONECT 74 73 75 169 170 CONECT 75 74 76 171 172 CONECT 76 75 77 81 CONECT 77 76 78 173 CONECT 78 77 79 174 CONECT 79 78 80 175 CONECT 80 79 81 176 CONECT 81 80 76 177 CONECT 82 73 83 178 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 86 89 179 CONECT 86 85 87 88 180 CONECT 87 86 181 182 183 CONECT 88 86 184 CONECT 89 85 90 185 CONECT 90 89 91 3 CONECT 91 90 CONECT 92 1 CONECT 93 1 CONECT 94 1 CONECT 95 2 CONECT 96 4 CONECT 97 7 CONECT 98 8 CONECT 99 8 CONECT 100 9 CONECT 101 10 CONECT 102 13 CONECT 103 14 CONECT 104 15 CONECT 105 15 CONECT 106 15 CONECT 107 16 CONECT 108 16 CONECT 109 17 CONECT 110 17 CONECT 111 17 CONECT 112 18 CONECT 113 21 CONECT 114 22 CONECT 115 22 CONECT 116 23 CONECT 117 23 CONECT 118 24 CONECT 119 24 CONECT 120 28 CONECT 121 29 CONECT 122 29 CONECT 123 30 CONECT 124 30 CONECT 125 31 CONECT 126 31 CONECT 127 35 CONECT 128 35 CONECT 129 36 CONECT 130 39 CONECT 131 40 CONECT 132 40 CONECT 133 41 CONECT 134 41 CONECT 135 43 CONECT 136 43 CONECT 137 45 CONECT 138 48 CONECT 139 49 CONECT 140 50 CONECT 141 51 CONECT 142 51 CONECT 143 52 CONECT 144 53 CONECT 145 54 CONECT 146 54 CONECT 147 55 CONECT 148 56 CONECT 149 57 CONECT 150 58 CONECT 151 59 CONECT 152 59 CONECT 153 60 CONECT 154 61 CONECT 155 61 CONECT 156 61 CONECT 157 62 CONECT 158 62 CONECT 159 62 CONECT 160 63 CONECT 161 66 CONECT 162 67 CONECT 163 67 CONECT 164 68 CONECT 165 68 CONECT 166 69 CONECT 167 69 CONECT 168 73 CONECT 169 74 CONECT 170 74 CONECT 171 75 CONECT 172 75 CONECT 173 77 CONECT 174 78 CONECT 175 79 CONECT 176 80 CONECT 177 81 CONECT 178 82 CONECT 179 85 CONECT 180 86 CONECT 181 87 CONECT 182 87 CONECT 183 87 CONECT 184 88 CONECT 185 89 MASTER 0 0 0 0 0 0 0 0 185 0 378 0 END SMILES for NP0008594 (Lyngbyazothrin B)[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([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 NP0008594 (Lyngbyazothrin B)InChI=1S/C61H94N12O18/c1-7-33(5)49-57(87)68-41(31-74)54(84)64-37(8-2)53(83)70-50(34(6)75)58(88)66-39(21-20-35-15-10-9-11-16-35)60(90)72-25-12-17-42(72)55(85)67-40(28-36(76)29-46(78)45(77)27-32(3)4)51(81)59(89)65-38(22-23-47(62)79)52(82)63-30-48(80)71-24-14-19-44(71)61(91)73-26-13-18-43(73)56(86)69-49/h8-11,15-16,32-34,36,38-46,49-51,74-78,81H,7,12-14,17-31H2,1-6H3,(H2,62,79)(H,63,82)(H,64,84)(H,65,89)(H,66,88)(H,67,85)(H,68,87)(H,69,86)(H,70,83)/b37-8+/t33-,34+,36-,38-,39-,40+,41-,42-,43-,44-,45-,46-,49+,50-,51+/m0/s1 3D Structure for NP0008594 (Lyngbyazothrin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C61H94N12O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1283.4890 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1282.68090 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3S,12S,15R,16R,19S,25S,28S,31E,34S,37R,40S)-37-[(2S)-butan-2-yl]-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-25-(2-phenylethyl)-16-[(2S,4S,5S)-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,25S,28S,31E,34S,37R,40S)-37-[(2S)-butan-2-yl]-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-25-(2-phenylethyl)-16-[(2S,4S,5S)-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=CC=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/C61H94N12O18/c1-7-33(5)49-57(87)68-41(31-74)54(84)64-37(8-2)53(83)70-50(34(6)75)58(88)66-39(21-20-35-15-10-9-11-16-35)60(90)72-25-12-17-42(72)55(85)67-40(28-36(76)29-46(78)45(77)27-32(3)4)51(81)59(89)65-38(22-23-47(62)79)52(82)63-30-48(80)71-24-14-19-44(71)61(91)73-26-13-18-43(73)56(86)69-49/h8-11,15-16,32-34,36,38-46,49-51,74-78,81H,7,12-14,17-31H2,1-6H3,(H2,62,79)(H,63,82)(H,64,84)(H,65,89)(H,66,88)(H,67,85)(H,68,87)(H,69,86)(H,70,83)/b37-8+/t33-,34+,36?,38-,39?,40?,41-,42-,43-,44-,45?,46?,49+,50-,51?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OCPKVHKLLYWOOG-AZFXQPBMSA-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 | NPA005108 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00047983 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 44254416 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
