Showing NP-Card for Bacillistatin 1 (NP0008301)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 05:55:37 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:00:00 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008301 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Bacillistatin 1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Bacillistatin 1 is found in Bacillus and Solibacillus silvestris. Based on a literature review very few articles have been published on Bacillistatin 1. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008301 (Bacillistatin 1)
Mrv1652307012119553D
177177 0 0 0 0 999 V2000
-10.0380 3.3468 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8318 2.6292 0.0945 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5680 2.9897 -0.6369 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5837 2.6435 -2.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3365 2.4136 0.0940 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3809 1.0525 0.1894 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6266 -0.0214 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7234 -0.3169 1.1866 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8175 -1.1755 -0.6217 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1817 -1.1193 -1.2603 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2994 -2.2891 -2.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2876 -1.2275 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8025 -2.3691 0.1964 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7006 -3.2368 0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3160 -3.5266 1.5691 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9447 -3.8476 -0.7348 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7913 -4.9325 -1.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6583 -4.1431 -0.4118 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8849 -5.2188 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2051 -5.7122 -1.1042 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7173 -5.8991 1.1522 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3743 -7.2638 1.2356 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1832 -7.8958 2.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8680 -7.2157 0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3631 -6.0273 1.6482 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8781 -5.7140 1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4931 -4.7382 1.7464 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6967 -6.2653 0.0470 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4325 -7.7086 -0.2728 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3012 -8.1336 -1.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6394 -8.6007 0.9357 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0476 -8.4811 1.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7971 -5.4449 -1.0818 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4951 -4.2987 -1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8424 -3.2236 -1.5253 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9730 -4.1273 -1.2225 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6818 -5.2989 -1.8767 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2149 -5.3624 -3.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1658 -5.0660 -1.8803 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4586 -3.8337 0.1017 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9344 -2.5789 0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5001 -2.1091 1.6668 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9233 -1.7292 -0.1511 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2919 -2.2073 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7471 -0.3785 -0.0840 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1026 0.5403 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9643 0.9928 0.2099 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5979 1.1165 1.8553 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0769 0.9236 2.1028 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4440 1.5919 3.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9779 1.5054 1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1597 2.4583 2.1668 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2688 3.3471 1.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1223 3.4285 2.2816 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2374 4.2807 0.4995 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4914 4.6114 -0.1966 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4991 5.2078 0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0112 3.6762 -1.2211 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3065 4.1543 -1.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1778 3.9117 -0.3609 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4989 4.6405 -1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5086 4.2522 -2.4932 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7090 5.8767 -1.0423 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6132 7.0475 -1.2554 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1217 6.9521 -2.7023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8647 8.3875 -1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0577 5.8491 0.2514 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1097 6.5239 0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0896 7.2351 1.6811 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4085 6.5184 -0.1078 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5214 7.6177 -1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4852 6.7716 0.8109 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7158 6.2113 0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7862 6.8544 0.6582 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8644 4.7300 0.9023 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6288 4.5457 2.1915 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7068 5.1871 3.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8921 5.3706 2.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4788 4.1867 -0.2736 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1000 2.9795 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5892 2.1778 -1.3909 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9283 2.7811 -0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1468 4.3754 -0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0680 3.2243 -1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0290 1.5499 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7997 2.8564 1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5219 4.1201 -0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6584 2.1678 -2.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9021 3.5105 -2.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4043 1.8846 -2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4936 2.8085 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0259 -1.2216 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3162 -0.2095 -1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0657 -2.0959 -3.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5357 -3.2214 -1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3305 -2.3802 -2.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1946 -0.7604 -0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0342 -0.6246 0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5708 -2.2641 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6920 -2.6074 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8928 -3.0461 -1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4511 -4.5026 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4596 -5.3226 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1852 -5.7817 -1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3111 -5.2810 1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9572 -7.9635 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2166 -8.3796 2.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1913 -7.0513 3.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0392 -8.5839 2.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1037 -7.4936 -0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -6.2487 1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3764 -7.9772 1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3801 -6.4597 2.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7850 -6.3062 0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3855 -7.8445 -0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4066 -7.2804 -2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7390 -8.9059 -2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2614 -8.5693 -1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4450 -9.6437 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8991 -8.2530 1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7529 -8.0539 0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0292 -7.7930 2.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4509 -9.4823 1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2906 -3.2433 -1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4435 -6.2534 -1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1043 -5.3304 -3.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4994 -6.3834 -3.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6648 -4.5751 -3.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4188 -4.0771 -2.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5980 -5.8216 -2.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5967 -5.2698 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4649 -4.6228 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9032 -2.0014 -1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1052 -1.5267 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2245 -2.3994 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5113 -3.1882 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1319 0.4117 2.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3406 -0.1417 2.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6836 1.4529 4.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3793 1.0909 3.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6955 2.6562 3.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8284 1.1223 0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7481 2.6123 1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0341 1.4680 1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6766 2.8063 3.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8854 5.2957 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1885 5.5395 -0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3797 6.2975 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4060 4.7275 1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5517 5.0419 0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2587 3.4945 -2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2095 2.6934 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2755 3.8993 -2.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1713 3.6019 -1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4668 5.2385 -1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8824 5.9761 -1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4223 7.1203 -0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5224 7.9445 -2.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2470 6.7085 -3.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8715 6.1473 -2.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2540 8.5098 -0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6457 9.1668 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1934 8.3776 -2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5233 5.2467 0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5848 5.5605 -0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1182 8.5477 -0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6048 7.8534 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9994 7.4204 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8572 4.2822 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7240 3.5152 2.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7391 4.6722 3.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2488 4.9926 4.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6507 6.2726 3.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7535 6.3596 2.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5667 4.8184 2.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4644 5.3814 1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4375 4.8415 -1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
9 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
16 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
22 24 1 0 0 0 0
21 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
29 31 1 0 0 0 0
31 32 1 0 0 0 0
28 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
36 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
43 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
49 50 1 0 0 0 0
49 51 1 0 0 0 0
48 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
55 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
63 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
75 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
80 5 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
2 85 1 0 0 0 0
2 86 1 0 0 0 0
3 87 1 6 0 0 0
4 88 1 0 0 0 0
4 89 1 0 0 0 0
4 90 1 0 0 0 0
5 91 1 1 0 0 0
9 92 1 6 0 0 0
10 93 1 6 0 0 0
11 94 1 0 0 0 0
11 95 1 0 0 0 0
11 96 1 0 0 0 0
12 97 1 0 0 0 0
12 98 1 0 0 0 0
12 99 1 0 0 0 0
13100 1 0 0 0 0
16101 1 6 0 0 0
17102 1 0 0 0 0
17103 1 0 0 0 0
17104 1 0 0 0 0
21105 1 1 0 0 0
22106 1 6 0 0 0
23107 1 0 0 0 0
23108 1 0 0 0 0
23109 1 0 0 0 0
24110 1 0 0 0 0
24111 1 0 0 0 0
24112 1 0 0 0 0
25113 1 0 0 0 0
28114 1 1 0 0 0
29115 1 6 0 0 0
30116 1 0 0 0 0
30117 1 0 0 0 0
30118 1 0 0 0 0
31119 1 0 0 0 0
31120 1 0 0 0 0
32121 1 0 0 0 0
32122 1 0 0 0 0
32123 1 0 0 0 0
36124 1 6 0 0 0
37125 1 1 0 0 0
38126 1 0 0 0 0
38127 1 0 0 0 0
38128 1 0 0 0 0
39129 1 0 0 0 0
39130 1 0 0 0 0
39131 1 0 0 0 0
40132 1 0 0 0 0
43133 1 6 0 0 0
44134 1 0 0 0 0
44135 1 0 0 0 0
44136 1 0 0 0 0
48137 1 1 0 0 0
49138 1 1 0 0 0
50139 1 0 0 0 0
50140 1 0 0 0 0
50141 1 0 0 0 0
51142 1 0 0 0 0
51143 1 0 0 0 0
51144 1 0 0 0 0
52145 1 0 0 0 0
55146 1 1 0 0 0
56147 1 6 0 0 0
57148 1 0 0 0 0
57149 1 0 0 0 0
57150 1 0 0 0 0
58151 1 0 0 0 0
58152 1 0 0 0 0
59153 1 0 0 0 0
59154 1 0 0 0 0
59155 1 0 0 0 0
63156 1 6 0 0 0
64157 1 1 0 0 0
65158 1 0 0 0 0
65159 1 0 0 0 0
65160 1 0 0 0 0
66161 1 0 0 0 0
66162 1 0 0 0 0
66163 1 0 0 0 0
67164 1 0 0 0 0
70165 1 6 0 0 0
71166 1 0 0 0 0
71167 1 0 0 0 0
71168 1 0 0 0 0
75169 1 1 0 0 0
76170 1 1 0 0 0
77171 1 0 0 0 0
77172 1 0 0 0 0
77173 1 0 0 0 0
78174 1 0 0 0 0
78175 1 0 0 0 0
78176 1 0 0 0 0
79177 1 0 0 0 0
M END
3D MOL for NP0008301 (Bacillistatin 1)
RDKit 3D
177177 0 0 0 0 0 0 0 0999 V2000
-10.0380 3.3468 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8318 2.6292 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5680 2.9897 -0.6369 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5837 2.6435 -2.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3365 2.4136 0.0940 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3809 1.0525 0.1894 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6266 -0.0214 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7234 -0.3169 1.1866 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8175 -1.1755 -0.6217 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1817 -1.1193 -1.2603 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2994 -2.2891 -2.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2876 -1.2275 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8025 -2.3691 0.1964 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7006 -3.2368 0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3160 -3.5266 1.5691 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9447 -3.8476 -0.7348 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7913 -4.9325 -1.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6583 -4.1431 -0.4118 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8849 -5.2188 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2051 -5.7122 -1.1042 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7173 -5.8991 1.1522 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3743 -7.2638 1.2356 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1832 -7.8958 2.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8680 -7.2157 0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3631 -6.0273 1.6482 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8781 -5.7140 1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4931 -4.7382 1.7464 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6967 -6.2653 0.0470 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4325 -7.7086 -0.2728 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3012 -8.1336 -1.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6394 -8.6007 0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0476 -8.4811 1.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7971 -5.4449 -1.0818 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4951 -4.2987 -1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8424 -3.2236 -1.5253 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9730 -4.1273 -1.2225 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6818 -5.2989 -1.8767 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2149 -5.3624 -3.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1658 -5.0660 -1.8803 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4586 -3.8337 0.1017 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9344 -2.5789 0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5001 -2.1091 1.6668 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9233 -1.7292 -0.1511 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2919 -2.2073 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7471 -0.3785 -0.0840 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1026 0.5403 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9643 0.9928 0.2099 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5979 1.1165 1.8553 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0769 0.9236 2.1028 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4440 1.5919 3.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9779 1.5054 1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1597 2.4583 2.1668 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2688 3.3471 1.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1223 3.4285 2.2816 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2374 4.2807 0.4995 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4914 4.6114 -0.1966 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4991 5.2078 0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0112 3.6762 -1.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3065 4.1543 -1.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1778 3.9117 -0.3609 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4989 4.6405 -1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5086 4.2522 -2.4932 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7090 5.8767 -1.0423 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6132 7.0475 -1.2554 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1217 6.9521 -2.7023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8647 8.3875 -1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0577 5.8491 0.2514 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1097 6.5239 0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0896 7.2351 1.6811 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4085 6.5184 -0.1078 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5214 7.6177 -1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4852 6.7716 0.8109 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7158 6.2113 0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7862 6.8544 0.6582 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8644 4.7300 0.9023 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6288 4.5457 2.1915 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7068 5.1871 3.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8921 5.3706 2.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4788 4.1867 -0.2736 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1000 2.9795 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5892 2.1778 -1.3909 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9283 2.7811 -0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1468 4.3754 -0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0680 3.2243 -1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0290 1.5499 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7997 2.8564 1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5219 4.1201 -0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6584 2.1678 -2.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9021 3.5105 -2.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4043 1.8846 -2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4936 2.8085 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0259 -1.2216 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3162 -0.2095 -1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0657 -2.0959 -3.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5357 -3.2214 -1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3305 -2.3802 -2.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1946 -0.7604 -0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0342 -0.6246 0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5708 -2.2641 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6920 -2.6074 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8928 -3.0461 -1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4511 -4.5026 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4596 -5.3226 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1852 -5.7817 -1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3111 -5.2810 1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9572 -7.9635 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2166 -8.3796 2.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1913 -7.0513 3.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0392 -8.5839 2.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1037 -7.4936 -0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -6.2487 1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3764 -7.9772 1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3801 -6.4597 2.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7850 -6.3062 0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3855 -7.8445 -0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4066 -7.2804 -2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7390 -8.9059 -2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2614 -8.5693 -1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4450 -9.6437 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8991 -8.2530 1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7529 -8.0539 0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0292 -7.7930 2.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4509 -9.4823 1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2906 -3.2433 -1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4435 -6.2534 -1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1043 -5.3304 -3.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4994 -6.3834 -3.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6648 -4.5751 -3.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4188 -4.0771 -2.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5980 -5.8216 -2.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5967 -5.2698 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4649 -4.6228 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9032 -2.0014 -1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1052 -1.5267 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2245 -2.3994 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5113 -3.1882 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1319 0.4117 2.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3406 -0.1417 2.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6836 1.4529 4.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3793 1.0909 3.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6955 2.6562 3.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8284 1.1223 0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7481 2.6123 1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0341 1.4680 1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6766 2.8063 3.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8854 5.2957 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1885 5.5395 -0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3797 6.2975 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4060 4.7275 1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5517 5.0419 0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2587 3.4945 -2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2095 2.6934 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2755 3.8993 -2.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1713 3.6019 -1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4668 5.2385 -1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8824 5.9761 -1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4223 7.1203 -0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5224 7.9445 -2.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2470 6.7085 -3.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8715 6.1473 -2.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2540 8.5098 -0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6457 9.1668 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1934 8.3776 -2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5233 5.2467 0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5848 5.5605 -0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1182 8.5477 -0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6048 7.8534 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9994 7.4204 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8572 4.2822 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7240 3.5152 2.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7391 4.6722 3.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2488 4.9926 4.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6507 6.2726 3.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7535 6.3596 2.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5667 4.8184 2.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4644 5.3814 1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4375 4.8415 -1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
9 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
21 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
28 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
37 39 1 0
36 40 1 0
40 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
49 50 1 0
49 51 1 0
48 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
55 60 1 0
60 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
64 65 1 0
64 66 1 0
63 67 1 0
67 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
70 72 1 0
72 73 1 0
73 74 2 0
73 75 1 0
75 76 1 0
76 77 1 0
76 78 1 0
75 79 1 0
79 80 1 0
80 81 2 0
80 5 1 0
1 82 1 0
1 83 1 0
1 84 1 0
2 85 1 0
2 86 1 0
3 87 1 6
4 88 1 0
4 89 1 0
4 90 1 0
5 91 1 1
9 92 1 6
10 93 1 6
11 94 1 0
11 95 1 0
11 96 1 0
12 97 1 0
12 98 1 0
12 99 1 0
13100 1 0
16101 1 6
17102 1 0
17103 1 0
17104 1 0
21105 1 1
22106 1 6
23107 1 0
23108 1 0
23109 1 0
24110 1 0
24111 1 0
24112 1 0
25113 1 0
28114 1 1
29115 1 6
30116 1 0
30117 1 0
30118 1 0
31119 1 0
31120 1 0
32121 1 0
32122 1 0
32123 1 0
36124 1 6
37125 1 1
38126 1 0
38127 1 0
38128 1 0
39129 1 0
39130 1 0
39131 1 0
40132 1 0
43133 1 6
44134 1 0
44135 1 0
44136 1 0
48137 1 1
49138 1 1
50139 1 0
50140 1 0
50141 1 0
51142 1 0
51143 1 0
51144 1 0
52145 1 0
55146 1 1
56147 1 6
57148 1 0
57149 1 0
57150 1 0
58151 1 0
58152 1 0
59153 1 0
59154 1 0
59155 1 0
63156 1 6
64157 1 1
65158 1 0
65159 1 0
65160 1 0
66161 1 0
66162 1 0
66163 1 0
67164 1 0
70165 1 6
71166 1 0
71167 1 0
71168 1 0
75169 1 1
76170 1 1
77171 1 0
77172 1 0
77173 1 0
78174 1 0
78175 1 0
78176 1 0
79177 1 0
M END
3D SDF for NP0008301 (Bacillistatin 1)
Mrv1652307012119553D
177177 0 0 0 0 999 V2000
-10.0380 3.3468 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8318 2.6292 0.0945 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5680 2.9897 -0.6369 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5837 2.6435 -2.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3365 2.4136 0.0940 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3809 1.0525 0.1894 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6266 -0.0214 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7234 -0.3169 1.1866 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8175 -1.1755 -0.6217 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1817 -1.1193 -1.2603 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2994 -2.2891 -2.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2876 -1.2275 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8025 -2.3691 0.1964 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7006 -3.2368 0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3160 -3.5266 1.5691 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9447 -3.8476 -0.7348 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7913 -4.9325 -1.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6583 -4.1431 -0.4118 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8849 -5.2188 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2051 -5.7122 -1.1042 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7173 -5.8991 1.1522 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3743 -7.2638 1.2356 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1832 -7.8958 2.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8680 -7.2157 0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3631 -6.0273 1.6482 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8781 -5.7140 1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4931 -4.7382 1.7464 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6967 -6.2653 0.0470 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4325 -7.7086 -0.2728 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3012 -8.1336 -1.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6394 -8.6007 0.9357 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0476 -8.4811 1.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7971 -5.4449 -1.0818 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4951 -4.2987 -1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8424 -3.2236 -1.5253 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9730 -4.1273 -1.2225 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6818 -5.2989 -1.8767 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2149 -5.3624 -3.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1658 -5.0660 -1.8803 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4586 -3.8337 0.1017 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9344 -2.5789 0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5001 -2.1091 1.6668 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9233 -1.7292 -0.1511 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2919 -2.2073 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7471 -0.3785 -0.0840 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1026 0.5403 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9643 0.9928 0.2099 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5979 1.1165 1.8553 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0769 0.9236 2.1028 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4440 1.5919 3.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9779 1.5054 1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1597 2.4583 2.1668 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2688 3.3471 1.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1223 3.4285 2.2816 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2374 4.2807 0.4995 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4914 4.6114 -0.1966 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4991 5.2078 0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0112 3.6762 -1.2211 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3065 4.1543 -1.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1778 3.9117 -0.3609 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4989 4.6405 -1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5086 4.2522 -2.4932 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7090 5.8767 -1.0423 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6132 7.0475 -1.2554 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1217 6.9521 -2.7023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8647 8.3875 -1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0577 5.8491 0.2514 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1097 6.5239 0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0896 7.2351 1.6811 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4085 6.5184 -0.1078 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5214 7.6177 -1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4852 6.7716 0.8109 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7158 6.2113 0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7862 6.8544 0.6582 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8644 4.7300 0.9023 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6288 4.5457 2.1915 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7068 5.1871 3.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8921 5.3706 2.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4788 4.1867 -0.2736 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1000 2.9795 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5892 2.1778 -1.3909 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9283 2.7811 -0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1468 4.3754 -0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0680 3.2243 -1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0290 1.5499 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7997 2.8564 1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5219 4.1201 -0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6584 2.1678 -2.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9021 3.5105 -2.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4043 1.8846 -2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4936 2.8085 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0259 -1.2216 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3162 -0.2095 -1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0657 -2.0959 -3.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5357 -3.2214 -1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3305 -2.3802 -2.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1946 -0.7604 -0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0342 -0.6246 0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5708 -2.2641 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6920 -2.6074 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8928 -3.0461 -1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4511 -4.5026 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4596 -5.3226 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1852 -5.7817 -1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3111 -5.2810 1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9572 -7.9635 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2166 -8.3796 2.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1913 -7.0513 3.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0392 -8.5839 2.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1037 -7.4936 -0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -6.2487 1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3764 -7.9772 1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3801 -6.4597 2.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7850 -6.3062 0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3855 -7.8445 -0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4066 -7.2804 -2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7390 -8.9059 -2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2614 -8.5693 -1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4450 -9.6437 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8991 -8.2530 1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7529 -8.0539 0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0292 -7.7930 2.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4509 -9.4823 1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2906 -3.2433 -1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4435 -6.2534 -1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1043 -5.3304 -3.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4994 -6.3834 -3.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6648 -4.5751 -3.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4188 -4.0771 -2.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5980 -5.8216 -2.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5967 -5.2698 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4649 -4.6228 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9032 -2.0014 -1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1052 -1.5267 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2245 -2.3994 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5113 -3.1882 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1319 0.4117 2.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3406 -0.1417 2.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6836 1.4529 4.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3793 1.0909 3.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6955 2.6562 3.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8284 1.1223 0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7481 2.6123 1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0341 1.4680 1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6766 2.8063 3.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8854 5.2957 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1885 5.5395 -0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3797 6.2975 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4060 4.7275 1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5517 5.0419 0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2587 3.4945 -2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2095 2.6934 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2755 3.8993 -2.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1713 3.6019 -1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4668 5.2385 -1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8824 5.9761 -1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4223 7.1203 -0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5224 7.9445 -2.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2470 6.7085 -3.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8715 6.1473 -2.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2540 8.5098 -0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6457 9.1668 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1934 8.3776 -2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5233 5.2467 0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5848 5.5605 -0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1182 8.5477 -0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6048 7.8534 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9994 7.4204 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8572 4.2822 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7240 3.5152 2.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7391 4.6722 3.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2488 4.9926 4.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6507 6.2726 3.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7535 6.3596 2.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5667 4.8184 2.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4644 5.3814 1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4375 4.8415 -1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
9 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
16 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
22 24 1 0 0 0 0
21 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
29 31 1 0 0 0 0
31 32 1 0 0 0 0
28 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
36 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
43 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
49 50 1 0 0 0 0
49 51 1 0 0 0 0
48 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
55 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
63 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
75 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
80 5 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
2 85 1 0 0 0 0
2 86 1 0 0 0 0
3 87 1 6 0 0 0
4 88 1 0 0 0 0
4 89 1 0 0 0 0
4 90 1 0 0 0 0
5 91 1 1 0 0 0
9 92 1 6 0 0 0
10 93 1 6 0 0 0
11 94 1 0 0 0 0
11 95 1 0 0 0 0
11 96 1 0 0 0 0
12 97 1 0 0 0 0
12 98 1 0 0 0 0
12 99 1 0 0 0 0
13100 1 0 0 0 0
16101 1 6 0 0 0
17102 1 0 0 0 0
17103 1 0 0 0 0
17104 1 0 0 0 0
21105 1 1 0 0 0
22106 1 6 0 0 0
23107 1 0 0 0 0
23108 1 0 0 0 0
23109 1 0 0 0 0
24110 1 0 0 0 0
24111 1 0 0 0 0
24112 1 0 0 0 0
25113 1 0 0 0 0
28114 1 1 0 0 0
29115 1 6 0 0 0
30116 1 0 0 0 0
30117 1 0 0 0 0
30118 1 0 0 0 0
31119 1 0 0 0 0
31120 1 0 0 0 0
32121 1 0 0 0 0
32122 1 0 0 0 0
32123 1 0 0 0 0
36124 1 6 0 0 0
37125 1 1 0 0 0
38126 1 0 0 0 0
38127 1 0 0 0 0
38128 1 0 0 0 0
39129 1 0 0 0 0
39130 1 0 0 0 0
39131 1 0 0 0 0
40132 1 0 0 0 0
43133 1 6 0 0 0
44134 1 0 0 0 0
44135 1 0 0 0 0
44136 1 0 0 0 0
48137 1 1 0 0 0
49138 1 1 0 0 0
50139 1 0 0 0 0
50140 1 0 0 0 0
50141 1 0 0 0 0
51142 1 0 0 0 0
51143 1 0 0 0 0
51144 1 0 0 0 0
52145 1 0 0 0 0
55146 1 1 0 0 0
56147 1 6 0 0 0
57148 1 0 0 0 0
57149 1 0 0 0 0
57150 1 0 0 0 0
58151 1 0 0 0 0
58152 1 0 0 0 0
59153 1 0 0 0 0
59154 1 0 0 0 0
59155 1 0 0 0 0
63156 1 6 0 0 0
64157 1 1 0 0 0
65158 1 0 0 0 0
65159 1 0 0 0 0
65160 1 0 0 0 0
66161 1 0 0 0 0
66162 1 0 0 0 0
66163 1 0 0 0 0
67164 1 0 0 0 0
70165 1 6 0 0 0
71166 1 0 0 0 0
71167 1 0 0 0 0
71168 1 0 0 0 0
75169 1 1 0 0 0
76170 1 1 0 0 0
77171 1 0 0 0 0
77172 1 0 0 0 0
77173 1 0 0 0 0
78174 1 0 0 0 0
78175 1 0 0 0 0
78176 1 0 0 0 0
79177 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008301
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]N1C(=O)[C@@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@]([H])(OC(=O)[C@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C57H96N6O18/c1-22-31(16)43-49(67)61-37(25(4)5)52(70)76-35(20)47(65)59-41(29(12)13)56(74)80-45(33(18)24-3)51(69)63-39(27(8)9)54(72)78-36(21)48(66)60-42(30(14)15)57(75)81-44(32(17)23-2)50(68)62-38(26(6)7)53(71)77-34(19)46(64)58-40(28(10)11)55(73)79-43/h25-45H,22-24H2,1-21H3,(H,58,64)(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H,63,69)/t31-,32-,33-,34-,35-,36-,37+,38+,39+,40-,41-,42-,43+,44+,45+/m0/s1
> <INCHI_KEY>
NWXOLMBBOHPPQK-ACQPPXRZSA-N
> <FORMULA>
C57H96N6O18
> <MOLECULAR_WEIGHT>
1153.419
> <EXACT_MASS>
1152.678110275
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
177
> <JCHEM_AVERAGE_POLARIZABILITY>
124.46703673871725
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18,30-tris[(2S)-butan-2-yl]-12,24,36-trimethyl-3,9,15,21,27,33-hexakis(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
> <ALOGPS_LOGP>
3.72
> <JCHEM_LOGP>
7.257898642999999
> <ALOGPS_LOGS>
-5.09
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.580645853013744
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.219477618515345
> <JCHEM_POLAR_SURFACE_AREA>
332.3999999999999
> <JCHEM_REFRACTIVITY>
290.63340000000017
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.36e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18,30-tris[(2S)-butan-2-yl]-3,9,15,21,27,33-hexaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008301 (Bacillistatin 1)
RDKit 3D
177177 0 0 0 0 0 0 0 0999 V2000
-10.0380 3.3468 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8318 2.6292 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5680 2.9897 -0.6369 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5837 2.6435 -2.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3365 2.4136 0.0940 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3809 1.0525 0.1894 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6266 -0.0214 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7234 -0.3169 1.1866 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8175 -1.1755 -0.6217 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1817 -1.1193 -1.2603 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2994 -2.2891 -2.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2876 -1.2275 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8025 -2.3691 0.1964 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7006 -3.2368 0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3160 -3.5266 1.5691 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9447 -3.8476 -0.7348 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7913 -4.9325 -1.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6583 -4.1431 -0.4118 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8849 -5.2188 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2051 -5.7122 -1.1042 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7173 -5.8991 1.1522 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3743 -7.2638 1.2356 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1832 -7.8958 2.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8680 -7.2157 0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3631 -6.0273 1.6482 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8781 -5.7140 1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4931 -4.7382 1.7464 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6967 -6.2653 0.0470 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4325 -7.7086 -0.2728 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3012 -8.1336 -1.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6394 -8.6007 0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0476 -8.4811 1.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7971 -5.4449 -1.0818 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4951 -4.2987 -1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8424 -3.2236 -1.5253 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9730 -4.1273 -1.2225 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6818 -5.2989 -1.8767 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2149 -5.3624 -3.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1658 -5.0660 -1.8803 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4586 -3.8337 0.1017 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9344 -2.5789 0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5001 -2.1091 1.6668 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9233 -1.7292 -0.1511 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2919 -2.2073 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7471 -0.3785 -0.0840 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1026 0.5403 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9643 0.9928 0.2099 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5979 1.1165 1.8553 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0769 0.9236 2.1028 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4440 1.5919 3.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9779 1.5054 1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1597 2.4583 2.1668 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2688 3.3471 1.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1223 3.4285 2.2816 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2374 4.2807 0.4995 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4914 4.6114 -0.1966 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4991 5.2078 0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0112 3.6762 -1.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3065 4.1543 -1.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1778 3.9117 -0.3609 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4989 4.6405 -1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5086 4.2522 -2.4932 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7090 5.8767 -1.0423 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6132 7.0475 -1.2554 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1217 6.9521 -2.7023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8647 8.3875 -1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0577 5.8491 0.2514 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1097 6.5239 0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0896 7.2351 1.6811 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4085 6.5184 -0.1078 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5214 7.6177 -1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4852 6.7716 0.8109 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7158 6.2113 0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7862 6.8544 0.6582 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8644 4.7300 0.9023 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6288 4.5457 2.1915 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7068 5.1871 3.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8921 5.3706 2.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4788 4.1867 -0.2736 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1000 2.9795 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5892 2.1778 -1.3909 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9283 2.7811 -0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1468 4.3754 -0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0680 3.2243 -1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0290 1.5499 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7997 2.8564 1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5219 4.1201 -0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6584 2.1678 -2.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9021 3.5105 -2.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4043 1.8846 -2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4936 2.8085 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0259 -1.2216 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3162 -0.2095 -1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0657 -2.0959 -3.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5357 -3.2214 -1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3305 -2.3802 -2.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1946 -0.7604 -0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0342 -0.6246 0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5708 -2.2641 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6920 -2.6074 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8928 -3.0461 -1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4511 -4.5026 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4596 -5.3226 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1852 -5.7817 -1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3111 -5.2810 1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9572 -7.9635 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2166 -8.3796 2.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1913 -7.0513 3.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0392 -8.5839 2.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1037 -7.4936 -0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -6.2487 1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3764 -7.9772 1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3801 -6.4597 2.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7850 -6.3062 0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3855 -7.8445 -0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4066 -7.2804 -2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7390 -8.9059 -2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2614 -8.5693 -1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4450 -9.6437 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8991 -8.2530 1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7529 -8.0539 0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0292 -7.7930 2.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4509 -9.4823 1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2906 -3.2433 -1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4435 -6.2534 -1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1043 -5.3304 -3.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4994 -6.3834 -3.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6648 -4.5751 -3.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4188 -4.0771 -2.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5980 -5.8216 -2.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5967 -5.2698 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4649 -4.6228 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9032 -2.0014 -1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1052 -1.5267 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2245 -2.3994 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5113 -3.1882 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1319 0.4117 2.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3406 -0.1417 2.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6836 1.4529 4.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3793 1.0909 3.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6955 2.6562 3.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8284 1.1223 0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7481 2.6123 1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0341 1.4680 1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6766 2.8063 3.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8854 5.2957 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1885 5.5395 -0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3797 6.2975 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4060 4.7275 1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5517 5.0419 0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2587 3.4945 -2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2095 2.6934 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2755 3.8993 -2.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1713 3.6019 -1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4668 5.2385 -1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8824 5.9761 -1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4223 7.1203 -0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5224 7.9445 -2.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2470 6.7085 -3.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8715 6.1473 -2.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2540 8.5098 -0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6457 9.1668 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1934 8.3776 -2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5233 5.2467 0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5848 5.5605 -0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1182 8.5477 -0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6048 7.8534 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9994 7.4204 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8572 4.2822 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7240 3.5152 2.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7391 4.6722 3.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2488 4.9926 4.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6507 6.2726 3.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7535 6.3596 2.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5667 4.8184 2.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4644 5.3814 1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4375 4.8415 -1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
9 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
21 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
28 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
37 39 1 0
36 40 1 0
40 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
49 50 1 0
49 51 1 0
48 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
55 60 1 0
60 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
64 65 1 0
64 66 1 0
63 67 1 0
67 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
70 72 1 0
72 73 1 0
73 74 2 0
73 75 1 0
75 76 1 0
76 77 1 0
76 78 1 0
75 79 1 0
79 80 1 0
80 81 2 0
80 5 1 0
1 82 1 0
1 83 1 0
1 84 1 0
2 85 1 0
2 86 1 0
3 87 1 6
4 88 1 0
4 89 1 0
4 90 1 0
5 91 1 1
9 92 1 6
10 93 1 6
11 94 1 0
11 95 1 0
11 96 1 0
12 97 1 0
12 98 1 0
12 99 1 0
13100 1 0
16101 1 6
17102 1 0
17103 1 0
17104 1 0
21105 1 1
22106 1 6
23107 1 0
23108 1 0
23109 1 0
24110 1 0
24111 1 0
24112 1 0
25113 1 0
28114 1 1
29115 1 6
30116 1 0
30117 1 0
30118 1 0
31119 1 0
31120 1 0
32121 1 0
32122 1 0
32123 1 0
36124 1 6
37125 1 1
38126 1 0
38127 1 0
38128 1 0
39129 1 0
39130 1 0
39131 1 0
40132 1 0
43133 1 6
44134 1 0
44135 1 0
44136 1 0
48137 1 1
49138 1 1
50139 1 0
50140 1 0
50141 1 0
51142 1 0
51143 1 0
51144 1 0
52145 1 0
55146 1 1
56147 1 6
57148 1 0
57149 1 0
57150 1 0
58151 1 0
58152 1 0
59153 1 0
59154 1 0
59155 1 0
63156 1 6
64157 1 1
65158 1 0
65159 1 0
65160 1 0
66161 1 0
66162 1 0
66163 1 0
67164 1 0
70165 1 6
71166 1 0
71167 1 0
71168 1 0
75169 1 1
76170 1 1
77171 1 0
77172 1 0
77173 1 0
78174 1 0
78175 1 0
78176 1 0
79177 1 0
M END
PDB for NP0008301 (Bacillistatin 1)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 -10.038 3.347 -0.494 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.832 2.629 0.095 0.00 0.00 C+0 HETATM 3 C UNK 0 -7.568 2.990 -0.637 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.584 2.644 -2.095 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.337 2.414 0.094 0.00 0.00 C+0 HETATM 6 O UNK 0 -6.381 1.052 0.189 0.00 0.00 O+0 HETATM 7 C UNK 0 -5.627 -0.021 0.349 0.00 0.00 C+0 HETATM 8 O UNK 0 -4.723 -0.317 1.187 0.00 0.00 O+0 HETATM 9 C UNK 0 -5.817 -1.176 -0.622 0.00 0.00 C+0 HETATM 10 C UNK 0 -7.182 -1.119 -1.260 0.00 0.00 C+0 HETATM 11 C UNK 0 -7.299 -2.289 -2.213 0.00 0.00 C+0 HETATM 12 C UNK 0 -8.288 -1.228 -0.230 0.00 0.00 C+0 HETATM 13 N UNK 0 -5.803 -2.369 0.196 0.00 0.00 N+0 HETATM 14 C UNK 0 -4.701 -3.237 0.381 0.00 0.00 C+0 HETATM 15 O UNK 0 -4.316 -3.527 1.569 0.00 0.00 O+0 HETATM 16 C UNK 0 -3.945 -3.848 -0.735 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.791 -4.933 -1.337 0.00 0.00 C+0 HETATM 18 O UNK 0 -2.658 -4.143 -0.412 0.00 0.00 O+0 HETATM 19 C UNK 0 -1.885 -5.219 -0.130 0.00 0.00 C+0 HETATM 20 O UNK 0 -1.205 -5.712 -1.104 0.00 0.00 O+0 HETATM 21 C UNK 0 -1.717 -5.899 1.152 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.374 -7.264 1.236 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.183 -7.896 2.595 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.868 -7.216 0.997 0.00 0.00 C+0 HETATM 25 N UNK 0 -0.363 -6.027 1.648 0.00 0.00 N+0 HETATM 26 C UNK 0 0.878 -5.714 1.150 0.00 0.00 C+0 HETATM 27 O UNK 0 1.493 -4.738 1.746 0.00 0.00 O+0 HETATM 28 C UNK 0 1.697 -6.265 0.047 0.00 0.00 C+0 HETATM 29 C UNK 0 1.433 -7.709 -0.273 0.00 0.00 C+0 HETATM 30 C UNK 0 2.301 -8.134 -1.427 0.00 0.00 C+0 HETATM 31 C UNK 0 1.639 -8.601 0.936 0.00 0.00 C+0 HETATM 32 C UNK 0 3.048 -8.481 1.413 0.00 0.00 C+0 HETATM 33 O UNK 0 1.797 -5.445 -1.082 0.00 0.00 O+0 HETATM 34 C UNK 0 2.495 -4.299 -1.272 0.00 0.00 C+0 HETATM 35 O UNK 0 1.842 -3.224 -1.525 0.00 0.00 O+0 HETATM 36 C UNK 0 3.973 -4.127 -1.222 0.00 0.00 C+0 HETATM 37 C UNK 0 4.682 -5.299 -1.877 0.00 0.00 C+0 HETATM 38 C UNK 0 4.215 -5.362 -3.334 0.00 0.00 C+0 HETATM 39 C UNK 0 6.166 -5.066 -1.880 0.00 0.00 C+0 HETATM 40 N UNK 0 4.459 -3.834 0.102 0.00 0.00 N+0 HETATM 41 C UNK 0 4.934 -2.579 0.559 0.00 0.00 C+0 HETATM 42 O UNK 0 4.500 -2.109 1.667 0.00 0.00 O+0 HETATM 43 C UNK 0 5.923 -1.729 -0.151 0.00 0.00 C+0 HETATM 44 C UNK 0 7.292 -2.207 0.304 0.00 0.00 C+0 HETATM 45 O UNK 0 5.747 -0.379 -0.084 0.00 0.00 O+0 HETATM 46 C UNK 0 5.103 0.540 0.611 0.00 0.00 C+0 HETATM 47 O UNK 0 3.964 0.993 0.210 0.00 0.00 O+0 HETATM 48 C UNK 0 5.598 1.117 1.855 0.00 0.00 C+0 HETATM 49 C UNK 0 7.077 0.924 2.103 0.00 0.00 C+0 HETATM 50 C UNK 0 7.444 1.592 3.439 0.00 0.00 C+0 HETATM 51 C UNK 0 7.978 1.505 1.078 0.00 0.00 C+0 HETATM 52 N UNK 0 5.160 2.458 2.167 0.00 0.00 N+0 HETATM 53 C UNK 0 4.269 3.347 1.638 0.00 0.00 C+0 HETATM 54 O UNK 0 3.122 3.429 2.282 0.00 0.00 O+0 HETATM 55 C UNK 0 4.237 4.281 0.500 0.00 0.00 C+0 HETATM 56 C UNK 0 5.491 4.611 -0.197 0.00 0.00 C+0 HETATM 57 C UNK 0 6.499 5.208 0.735 0.00 0.00 C+0 HETATM 58 C UNK 0 6.011 3.676 -1.221 0.00 0.00 C+0 HETATM 59 C UNK 0 7.306 4.154 -1.848 0.00 0.00 C+0 HETATM 60 O UNK 0 3.178 3.912 -0.361 0.00 0.00 O+0 HETATM 61 C UNK 0 2.499 4.641 -1.267 0.00 0.00 C+0 HETATM 62 O UNK 0 2.509 4.252 -2.493 0.00 0.00 O+0 HETATM 63 C UNK 0 1.709 5.877 -1.042 0.00 0.00 C+0 HETATM 64 C UNK 0 2.613 7.048 -1.255 0.00 0.00 C+0 HETATM 65 C UNK 0 3.122 6.952 -2.702 0.00 0.00 C+0 HETATM 66 C UNK 0 1.865 8.387 -1.230 0.00 0.00 C+0 HETATM 67 N UNK 0 1.058 5.849 0.251 0.00 0.00 N+0 HETATM 68 C UNK 0 -0.110 6.524 0.613 0.00 0.00 C+0 HETATM 69 O UNK 0 -0.090 7.235 1.681 0.00 0.00 O+0 HETATM 70 C UNK 0 -1.409 6.518 -0.108 0.00 0.00 C+0 HETATM 71 C UNK 0 -1.521 7.618 -1.141 0.00 0.00 C+0 HETATM 72 O UNK 0 -2.485 6.772 0.811 0.00 0.00 O+0 HETATM 73 C UNK 0 -3.716 6.211 0.782 0.00 0.00 C+0 HETATM 74 O UNK 0 -4.786 6.854 0.658 0.00 0.00 O+0 HETATM 75 C UNK 0 -3.864 4.730 0.902 0.00 0.00 C+0 HETATM 76 C UNK 0 -4.629 4.546 2.192 0.00 0.00 C+0 HETATM 77 C UNK 0 -3.707 5.187 3.259 0.00 0.00 C+0 HETATM 78 C UNK 0 -5.892 5.371 2.263 0.00 0.00 C+0 HETATM 79 N UNK 0 -4.479 4.187 -0.274 0.00 0.00 N+0 HETATM 80 C UNK 0 -5.100 2.979 -0.518 0.00 0.00 C+0 HETATM 81 O UNK 0 -4.589 2.178 -1.391 0.00 0.00 O+0 HETATM 82 H UNK 0 -10.928 2.781 -0.125 0.00 0.00 H+0 HETATM 83 H UNK 0 -10.147 4.375 -0.157 0.00 0.00 H+0 HETATM 84 H UNK 0 -10.068 3.224 -1.609 0.00 0.00 H+0 HETATM 85 H UNK 0 -9.029 1.550 -0.061 0.00 0.00 H+0 HETATM 86 H UNK 0 -8.800 2.856 1.159 0.00 0.00 H+0 HETATM 87 H UNK 0 -7.522 4.120 -0.580 0.00 0.00 H+0 HETATM 88 H UNK 0 -6.658 2.168 -2.465 0.00 0.00 H+0 HETATM 89 H UNK 0 -7.902 3.510 -2.681 0.00 0.00 H+0 HETATM 90 H UNK 0 -8.404 1.885 -2.231 0.00 0.00 H+0 HETATM 91 H UNK 0 -6.494 2.809 1.149 0.00 0.00 H+0 HETATM 92 H UNK 0 -5.026 -1.222 -1.365 0.00 0.00 H+0 HETATM 93 H UNK 0 -7.316 -0.210 -1.837 0.00 0.00 H+0 HETATM 94 H UNK 0 -8.066 -2.096 -3.004 0.00 0.00 H+0 HETATM 95 H UNK 0 -7.536 -3.221 -1.680 0.00 0.00 H+0 HETATM 96 H UNK 0 -6.330 -2.380 -2.780 0.00 0.00 H+0 HETATM 97 H UNK 0 -9.195 -0.760 -0.682 0.00 0.00 H+0 HETATM 98 H UNK 0 -8.034 -0.625 0.656 0.00 0.00 H+0 HETATM 99 H UNK 0 -8.571 -2.264 0.005 0.00 0.00 H+0 HETATM 100 H UNK 0 -6.692 -2.607 0.712 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.893 -3.046 -1.552 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.451 -4.503 -2.097 0.00 0.00 H+0 HETATM 103 H UNK 0 -5.460 -5.323 -0.539 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.185 -5.782 -1.716 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.311 -5.281 1.903 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.957 -7.963 0.477 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.217 -8.380 2.649 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.191 -7.051 3.338 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.039 -8.584 2.780 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.104 -7.494 -0.049 0.00 0.00 H+0 HETATM 111 H UNK 0 -4.287 -6.249 1.322 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.376 -7.977 1.658 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.380 -6.460 2.642 0.00 0.00 H+0 HETATM 114 H UNK 0 2.785 -6.306 0.433 0.00 0.00 H+0 HETATM 115 H UNK 0 0.386 -7.845 -0.580 0.00 0.00 H+0 HETATM 116 H UNK 0 2.407 -7.280 -2.155 0.00 0.00 H+0 HETATM 117 H UNK 0 1.739 -8.906 -2.039 0.00 0.00 H+0 HETATM 118 H UNK 0 3.261 -8.569 -1.153 0.00 0.00 H+0 HETATM 119 H UNK 0 1.445 -9.644 0.594 0.00 0.00 H+0 HETATM 120 H UNK 0 0.899 -8.253 1.692 0.00 0.00 H+0 HETATM 121 H UNK 0 3.753 -8.054 0.707 0.00 0.00 H+0 HETATM 122 H UNK 0 3.029 -7.793 2.298 0.00 0.00 H+0 HETATM 123 H UNK 0 3.451 -9.482 1.699 0.00 0.00 H+0 HETATM 124 H UNK 0 4.291 -3.243 -1.856 0.00 0.00 H+0 HETATM 125 H UNK 0 4.444 -6.253 -1.420 0.00 0.00 H+0 HETATM 126 H UNK 0 3.104 -5.330 -3.360 0.00 0.00 H+0 HETATM 127 H UNK 0 4.499 -6.383 -3.693 0.00 0.00 H+0 HETATM 128 H UNK 0 4.665 -4.575 -3.951 0.00 0.00 H+0 HETATM 129 H UNK 0 6.419 -4.077 -2.288 0.00 0.00 H+0 HETATM 130 H UNK 0 6.598 -5.822 -2.594 0.00 0.00 H+0 HETATM 131 H UNK 0 6.597 -5.270 -0.879 0.00 0.00 H+0 HETATM 132 H UNK 0 4.465 -4.623 0.812 0.00 0.00 H+0 HETATM 133 H UNK 0 5.903 -2.001 -1.260 0.00 0.00 H+0 HETATM 134 H UNK 0 8.105 -1.527 0.051 0.00 0.00 H+0 HETATM 135 H UNK 0 7.224 -2.399 1.413 0.00 0.00 H+0 HETATM 136 H UNK 0 7.511 -3.188 -0.158 0.00 0.00 H+0 HETATM 137 H UNK 0 5.132 0.412 2.651 0.00 0.00 H+0 HETATM 138 H UNK 0 7.341 -0.142 2.255 0.00 0.00 H+0 HETATM 139 H UNK 0 6.684 1.453 4.208 0.00 0.00 H+0 HETATM 140 H UNK 0 8.379 1.091 3.794 0.00 0.00 H+0 HETATM 141 H UNK 0 7.696 2.656 3.214 0.00 0.00 H+0 HETATM 142 H UNK 0 7.828 1.122 0.060 0.00 0.00 H+0 HETATM 143 H UNK 0 7.748 2.612 1.039 0.00 0.00 H+0 HETATM 144 H UNK 0 9.034 1.468 1.412 0.00 0.00 H+0 HETATM 145 H UNK 0 5.677 2.806 3.063 0.00 0.00 H+0 HETATM 146 H UNK 0 3.885 5.296 0.912 0.00 0.00 H+0 HETATM 147 H UNK 0 5.189 5.540 -0.845 0.00 0.00 H+0 HETATM 148 H UNK 0 6.380 6.298 0.894 0.00 0.00 H+0 HETATM 149 H UNK 0 6.406 4.728 1.743 0.00 0.00 H+0 HETATM 150 H UNK 0 7.552 5.042 0.396 0.00 0.00 H+0 HETATM 151 H UNK 0 5.259 3.494 -2.045 0.00 0.00 H+0 HETATM 152 H UNK 0 6.210 2.693 -0.789 0.00 0.00 H+0 HETATM 153 H UNK 0 7.276 3.899 -2.921 0.00 0.00 H+0 HETATM 154 H UNK 0 8.171 3.602 -1.409 0.00 0.00 H+0 HETATM 155 H UNK 0 7.467 5.239 -1.679 0.00 0.00 H+0 HETATM 156 H UNK 0 0.882 5.976 -1.784 0.00 0.00 H+0 HETATM 157 H UNK 0 3.422 7.120 -0.534 0.00 0.00 H+0 HETATM 158 H UNK 0 3.522 7.944 -2.951 0.00 0.00 H+0 HETATM 159 H UNK 0 2.247 6.708 -3.336 0.00 0.00 H+0 HETATM 160 H UNK 0 3.872 6.147 -2.799 0.00 0.00 H+0 HETATM 161 H UNK 0 1.254 8.510 -0.336 0.00 0.00 H+0 HETATM 162 H UNK 0 2.646 9.167 -1.350 0.00 0.00 H+0 HETATM 163 H UNK 0 1.193 8.378 -2.112 0.00 0.00 H+0 HETATM 164 H UNK 0 1.523 5.247 0.998 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.585 5.561 -0.653 0.00 0.00 H+0 HETATM 166 H UNK 0 -1.118 8.548 -0.647 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.605 7.853 -1.291 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.999 7.420 -2.076 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.857 4.282 1.103 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.724 3.515 2.531 0.00 0.00 H+0 HETATM 171 H UNK 0 -2.739 4.672 3.281 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.249 4.993 4.226 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.651 6.273 3.138 0.00 0.00 H+0 HETATM 174 H UNK 0 -5.753 6.360 2.722 0.00 0.00 H+0 HETATM 175 H UNK 0 -6.567 4.818 2.982 0.00 0.00 H+0 HETATM 176 H UNK 0 -6.464 5.381 1.315 0.00 0.00 H+0 HETATM 177 H UNK 0 -4.438 4.841 -1.132 0.00 0.00 H+0 CONECT 1 2 82 83 84 CONECT 2 1 3 85 86 CONECT 3 2 4 5 87 CONECT 4 3 88 89 90 CONECT 5 3 6 80 91 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 13 92 CONECT 10 9 11 12 93 CONECT 11 10 94 95 96 CONECT 12 10 97 98 99 CONECT 13 9 14 100 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 18 101 CONECT 17 16 102 103 104 CONECT 18 16 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 25 105 CONECT 22 21 23 24 106 CONECT 23 22 107 108 109 CONECT 24 22 110 111 112 CONECT 25 21 26 113 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 33 114 CONECT 29 28 30 31 115 CONECT 30 29 116 117 118 CONECT 31 29 32 119 120 CONECT 32 31 121 122 123 CONECT 33 28 34 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 40 124 CONECT 37 36 38 39 125 CONECT 38 37 126 127 128 CONECT 39 37 129 130 131 CONECT 40 36 41 132 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 45 133 CONECT 44 43 134 135 136 CONECT 45 43 46 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 52 137 CONECT 49 48 50 51 138 CONECT 50 49 139 140 141 CONECT 51 49 142 143 144 CONECT 52 48 53 145 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 60 146 CONECT 56 55 57 58 147 CONECT 57 56 148 149 150 CONECT 58 56 59 151 152 CONECT 59 58 153 154 155 CONECT 60 55 61 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 67 156 CONECT 64 63 65 66 157 CONECT 65 64 158 159 160 CONECT 66 64 161 162 163 CONECT 67 63 68 164 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 72 165 CONECT 71 70 166 167 168 CONECT 72 70 73 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 79 169 CONECT 76 75 77 78 170 CONECT 77 76 171 172 173 CONECT 78 76 174 175 176 CONECT 79 75 80 177 CONECT 80 79 81 5 CONECT 81 80 CONECT 82 1 CONECT 83 1 CONECT 84 1 CONECT 85 2 CONECT 86 2 CONECT 87 3 CONECT 88 4 CONECT 89 4 CONECT 90 4 CONECT 91 5 CONECT 92 9 CONECT 93 10 CONECT 94 11 CONECT 95 11 CONECT 96 11 CONECT 97 12 CONECT 98 12 CONECT 99 12 CONECT 100 13 CONECT 101 16 CONECT 102 17 CONECT 103 17 CONECT 104 17 CONECT 105 21 CONECT 106 22 CONECT 107 23 CONECT 108 23 CONECT 109 23 CONECT 110 24 CONECT 111 24 CONECT 112 24 CONECT 113 25 CONECT 114 28 CONECT 115 29 CONECT 116 30 CONECT 117 30 CONECT 118 30 CONECT 119 31 CONECT 120 31 CONECT 121 32 CONECT 122 32 CONECT 123 32 CONECT 124 36 CONECT 125 37 CONECT 126 38 CONECT 127 38 CONECT 128 38 CONECT 129 39 CONECT 130 39 CONECT 131 39 CONECT 132 40 CONECT 133 43 CONECT 134 44 CONECT 135 44 CONECT 136 44 CONECT 137 48 CONECT 138 49 CONECT 139 50 CONECT 140 50 CONECT 141 50 CONECT 142 51 CONECT 143 51 CONECT 144 51 CONECT 145 52 CONECT 146 55 CONECT 147 56 CONECT 148 57 CONECT 149 57 CONECT 150 57 CONECT 151 58 CONECT 152 58 CONECT 153 59 CONECT 154 59 CONECT 155 59 CONECT 156 63 CONECT 157 64 CONECT 158 65 CONECT 159 65 CONECT 160 65 CONECT 161 66 CONECT 162 66 CONECT 163 66 CONECT 164 67 CONECT 165 70 CONECT 166 71 CONECT 167 71 CONECT 168 71 CONECT 169 75 CONECT 170 76 CONECT 171 77 CONECT 172 77 CONECT 173 77 CONECT 174 78 CONECT 175 78 CONECT 176 78 CONECT 177 79 MASTER 0 0 0 0 0 0 0 0 177 0 354 0 END SMILES for NP0008301 (Bacillistatin 1)[H]N1C(=O)[C@@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@]([H])(OC(=O)[C@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0008301 (Bacillistatin 1)InChI=1S/C57H96N6O18/c1-22-31(16)43-49(67)61-37(25(4)5)52(70)76-35(20)47(65)59-41(29(12)13)56(74)80-45(33(18)24-3)51(69)63-39(27(8)9)54(72)78-36(21)48(66)60-42(30(14)15)57(75)81-44(32(17)23-2)50(68)62-38(26(6)7)53(71)77-34(19)46(64)58-40(28(10)11)55(73)79-43/h25-45H,22-24H2,1-21H3,(H,58,64)(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H,63,69)/t31-,32-,33-,34-,35-,36-,37+,38+,39+,40-,41-,42-,43+,44+,45+/m0/s1 3D Structure for NP0008301 (Bacillistatin 1) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C57H96N6O18 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1153.4190 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1152.67811 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18,30-tris[(2S)-butan-2-yl]-12,24,36-trimethyl-3,9,15,21,27,33-hexakis(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18,30-tris[(2S)-butan-2-yl]-3,9,15,21,27,33-hexaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H]1OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC1=O)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H96N6O18/c1-22-31(16)43-49(67)61-37(25(4)5)52(70)76-35(20)47(65)59-41(29(12)13)56(74)80-45(33(18)24-3)51(69)63-39(27(8)9)54(72)78-36(21)48(66)60-42(30(14)15)57(75)81-44(32(17)23-2)50(68)62-38(26(6)7)53(71)77-34(19)46(64)58-40(28(10)11)55(73)79-43/h25-45H,22-24H2,1-21H3,(H,58,64)(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H,63,69)/t31-,32-,33-,34-,35-,36-,37+,38+,39+,40-,41-,42-,43+,44+,45+/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NWXOLMBBOHPPQK-ACQPPXRZSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species Where Detected |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA013440 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00047188 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 27024211 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 45272223 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
