Showing NP-Card for Thalassospiramide A (NP0006965)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:52:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:56:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006965 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Thalassospiramide A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Thalassospiramide A is found in Thalassospira sp. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0006965 (Thalassospiramide A)
Mrv1652307012119083D
143144 0 0 0 0 999 V2000
16.5759 2.1879 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6838 1.6536 -1.4552 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2144 1.7239 -1.1898 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6811 0.9181 -0.0610 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2626 1.2555 1.2490 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5884 0.3737 2.3709 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8204 -1.0253 2.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8543 -1.8782 1.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4434 -1.5529 1.9766 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6965 -1.7535 0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4074 -1.7773 -0.3780 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3165 -1.9163 0.5544 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7556 -2.1102 -0.8144 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5066 -3.6515 -0.9232 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5865 -4.0132 0.0635 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4661 -1.5068 -1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3493 -0.2611 -0.7008 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3199 -2.0947 -1.5581 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0894 -1.4481 -1.8421 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3877 -0.9039 -0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7893 -1.2661 0.4871 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3466 -0.0309 -0.8603 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4682 0.6785 0.0530 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5928 1.5749 0.8127 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1580 2.3056 -0.2314 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7166 1.7648 -0.6351 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0552 1.2402 -1.7834 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5262 2.2019 0.2335 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4270 1.0729 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0753 -0.0625 0.0164 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7186 1.2805 0.8650 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6925 0.1638 0.9500 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9171 0.7104 0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8467 1.9582 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0955 -0.0008 0.1900 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3024 0.5606 -0.3997 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0949 0.9730 -1.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9738 0.6738 -2.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2066 -0.0562 -2.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3163 -1.1273 -3.2964 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2901 0.2257 -1.7285 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.0466 1.4379 -1.5944 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8725 1.4908 -2.9206 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.7423 0.2541 -2.9908 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6504 2.7587 -2.9557 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9521 1.5091 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2086 1.2659 -0.7402 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7412 1.7880 0.9129 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.4924 2.9739 1.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9153 1.1660 1.8966 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6647 -0.2839 1.8688 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8769 -1.0859 2.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7120 -1.5332 1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8253 -2.2982 1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1786 -2.6688 2.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2953 -3.4357 2.8672 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3566 -2.2268 3.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2442 -1.4619 3.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5945 1.8706 2.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6467 2.8261 2.9491 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4562 1.5283 1.5024 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8057 1.7910 0.3352 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7663 -0.3513 2.3396 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6857 -1.5728 2.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3145 0.6696 3.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1003 -2.3158 -2.5695 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6070 -2.8224 -3.8662 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5144 -3.3656 -1.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1586 1.3900 0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0787 2.8484 0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3952 2.8358 -0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9277 0.5689 -1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9192 2.2026 -2.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6493 1.5054 -2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9452 2.8081 -0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5652 1.1269 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8086 -0.1609 -0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1738 2.2781 1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3049 0.8922 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2175 0.6289 3.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5874 0.7219 2.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8841 -1.3476 1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0795 -2.9456 1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0088 -2.3873 2.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1591 -0.6489 2.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6365 -1.9013 1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5587 -1.9059 -1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4354 -4.2096 -0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2465 -3.9481 -1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1840 -3.2394 0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3912 -3.1415 -1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2815 -0.5190 -2.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1261 0.1735 -1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1224 0.1074 0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0658 2.2056 1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3028 0.9036 1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1613 3.2872 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2639 2.6543 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9246 2.0349 -2.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0089 3.0455 -0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8619 2.5013 1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0763 2.2001 1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2253 -0.6618 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1625 -0.9955 0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0988 -0.1763 -0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1727 1.5367 -2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7031 1.0326 -3.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5898 -0.5941 -1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3766 2.2921 -1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1105 1.5074 -3.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6169 -0.1747 -4.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3243 -0.4826 -2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7944 0.4827 -2.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8794 3.1999 -1.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5537 2.6409 -3.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0354 3.5311 -3.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4484 3.1162 0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6711 2.8238 2.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9084 3.8962 1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4684 1.2991 2.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0293 -0.4907 2.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9515 -0.6387 1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4774 -1.2759 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4907 -2.6471 0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1785 -2.9957 3.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5586 -2.4626 4.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6357 -1.1538 4.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9546 2.4949 0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4879 2.2903 -0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7621 -0.6610 2.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6220 -2.2293 1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6866 -1.3441 2.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2130 -2.2122 3.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2581 0.3678 4.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7462 1.6101 3.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3700 0.8935 2.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2142 -1.6420 -2.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6430 -2.4660 -4.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9415 -2.5116 -4.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6242 -3.9608 -3.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8315 -4.3836 -1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3890 -3.3580 -1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6999 -3.0310 -0.5851 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
4 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
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
13 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
23 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 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
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
42 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 2 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 2 0 0 0 0
50 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
32 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
19 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
62 36 1 0 0 0 0
58 52 1 0 0 0 0
1 69 1 0 0 0 0
1 70 1 0 0 0 0
1 71 1 0 0 0 0
2 72 1 0 0 0 0
2 73 1 0 0 0 0
3 74 1 0 0 0 0
3 75 1 0 0 0 0
4 76 1 0 0 0 0
4 77 1 0 0 0 0
5 78 1 0 0 0 0
5 79 1 0 0 0 0
6 80 1 0 0 0 0
6 81 1 0 0 0 0
7 82 1 0 0 0 0
8 83 1 0 0 0 0
9 84 1 0 0 0 0
9 85 1 0 0 0 0
12 86 1 0 0 0 0
13 87 1 6 0 0 0
14 88 1 0 0 0 0
14 89 1 0 0 0 0
15 90 1 0 0 0 0
18 91 1 0 0 0 0
19 92 1 6 0 0 0
22 93 1 0 0 0 0
23 94 1 1 0 0 0
24 95 1 0 0 0 0
24 96 1 0 0 0 0
25 97 1 0 0 0 0
26 98 1 6 0 0 0
27 99 1 0 0 0 0
28100 1 0 0 0 0
28101 1 0 0 0 0
31102 1 0 0 0 0
32103 1 6 0 0 0
35104 1 0 0 0 0
36105 1 6 0 0 0
37106 1 0 0 0 0
38107 1 0 0 0 0
41108 1 0 0 0 0
42109 1 6 0 0 0
43110 1 6 0 0 0
44111 1 0 0 0 0
44112 1 0 0 0 0
44113 1 0 0 0 0
45114 1 0 0 0 0
45115 1 0 0 0 0
45116 1 0 0 0 0
49117 1 0 0 0 0
49118 1 0 0 0 0
49119 1 0 0 0 0
50120 1 1 0 0 0
51121 1 0 0 0 0
51122 1 0 0 0 0
53123 1 0 0 0 0
54124 1 0 0 0 0
56125 1 0 0 0 0
57126 1 0 0 0 0
58127 1 0 0 0 0
62128 1 0 0 0 0
62129 1 0 0 0 0
63130 1 1 0 0 0
64131 1 0 0 0 0
64132 1 0 0 0 0
64133 1 0 0 0 0
65134 1 0 0 0 0
65135 1 0 0 0 0
65136 1 0 0 0 0
66137 1 6 0 0 0
67138 1 0 0 0 0
67139 1 0 0 0 0
67140 1 0 0 0 0
68141 1 0 0 0 0
68142 1 0 0 0 0
68143 1 0 0 0 0
M END
3D MOL for NP0006965 (Thalassospiramide A) RDKit 3D
143144 0 0 0 0 0 0 0 0999 V2000
16.5759 2.1879 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6838 1.6536 -1.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2144 1.7239 -1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6811 0.9181 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2626 1.2555 1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5884 0.3737 2.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8204 -1.0253 2.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8543 -1.8782 1.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4434 -1.5529 1.9766 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6965 -1.7535 0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4074 -1.7773 -0.3780 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3165 -1.9163 0.5544 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7556 -2.1102 -0.8144 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5066 -3.6515 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5865 -4.0132 0.0635 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4661 -1.5068 -1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3493 -0.2611 -0.7008 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3199 -2.0947 -1.5581 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0894 -1.4481 -1.8421 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3877 -0.9039 -0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7893 -1.2661 0.4871 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3466 -0.0309 -0.8603 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4682 0.6785 0.0530 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5928 1.5749 0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1580 2.3056 -0.2314 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7166 1.7648 -0.6351 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0552 1.2402 -1.7834 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5262 2.2019 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4270 1.0729 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0753 -0.0625 0.0164 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7186 1.2805 0.8650 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6925 0.1638 0.9500 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9171 0.7104 0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8467 1.9582 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0955 -0.0008 0.1900 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3024 0.5606 -0.3997 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0949 0.9730 -1.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9738 0.6738 -2.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2066 -0.0562 -2.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3163 -1.1273 -3.2964 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2901 0.2257 -1.7285 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.0466 1.4379 -1.5944 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8725 1.4908 -2.9206 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.7423 0.2541 -2.9908 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6504 2.7587 -2.9557 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9521 1.5091 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2086 1.2659 -0.7402 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7412 1.7880 0.9129 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.4924 2.9739 1.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9153 1.1660 1.8966 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6647 -0.2839 1.8688 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8769 -1.0859 2.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7120 -1.5332 1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8253 -2.2982 1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1786 -2.6688 2.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2953 -3.4357 2.8672 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3566 -2.2268 3.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.5945 1.8706 2.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0006965 (Thalassospiramide A)
Mrv1652307012119083D
143144 0 0 0 0 999 V2000
16.5759 2.1879 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6838 1.6536 -1.4552 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2144 1.7239 -1.1898 C 0 0 2 0 0 0 0 0 0 0 0 0
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14.2626 1.2555 1.2490 C 0 0 2 0 0 0 0 0 0 0 0 0
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17.1586 1.3900 0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
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8 83 1 0 0 0 0
9 84 1 0 0 0 0
9 85 1 0 0 0 0
12 86 1 0 0 0 0
13 87 1 6 0 0 0
14 88 1 0 0 0 0
14 89 1 0 0 0 0
15 90 1 0 0 0 0
18 91 1 0 0 0 0
19 92 1 6 0 0 0
22 93 1 0 0 0 0
23 94 1 1 0 0 0
24 95 1 0 0 0 0
24 96 1 0 0 0 0
25 97 1 0 0 0 0
26 98 1 6 0 0 0
27 99 1 0 0 0 0
28100 1 0 0 0 0
28101 1 0 0 0 0
31102 1 0 0 0 0
32103 1 6 0 0 0
35104 1 0 0 0 0
36105 1 6 0 0 0
37106 1 0 0 0 0
38107 1 0 0 0 0
41108 1 0 0 0 0
42109 1 6 0 0 0
43110 1 6 0 0 0
44111 1 0 0 0 0
44112 1 0 0 0 0
44113 1 0 0 0 0
45114 1 0 0 0 0
45115 1 0 0 0 0
45116 1 0 0 0 0
49117 1 0 0 0 0
49118 1 0 0 0 0
49119 1 0 0 0 0
50120 1 1 0 0 0
51121 1 0 0 0 0
51122 1 0 0 0 0
53123 1 0 0 0 0
54124 1 0 0 0 0
56125 1 0 0 0 0
57126 1 0 0 0 0
58127 1 0 0 0 0
62128 1 0 0 0 0
62129 1 0 0 0 0
63130 1 1 0 0 0
64131 1 0 0 0 0
64132 1 0 0 0 0
64133 1 0 0 0 0
65134 1 0 0 0 0
65135 1 0 0 0 0
65136 1 0 0 0 0
66137 1 6 0 0 0
67138 1 0 0 0 0
67139 1 0 0 0 0
67140 1 0 0 0 0
68141 1 0 0 0 0
68142 1 0 0 0 0
68143 1 0 0 0 0
M END
> <DATABASE_ID>
NP0006965
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)\C([H])=C([H])/[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C48H75N7O13/c1-9-10-11-12-13-14-15-16-38(60)50-35(26-57)44(63)54-42(29(4)5)46(65)51-34(25-56)37(59)24-40(62)53-41(28(2)3)45(64)49-32-19-22-39(61)52-43(30(6)7)47(66)55(8)36(48(67)68-27-32)23-31-17-20-33(58)21-18-31/h14-15,17-22,28-30,32,34-37,41-43,56-59H,9-13,16,23-27H2,1-8H3,(H,49,64)(H,50,60)(H,51,65)(H,52,61)(H,53,62)(H,54,63)/b15-14-,22-19-/t32-,34+,35+,36+,37+,41+,42+,43+/m1/s1
> <INCHI_KEY>
MGOHJFNPHUCXQI-QXTYPFGPSA-N
> <FORMULA>
C48H75N7O13
> <MOLECULAR_WEIGHT>
958.164
> <EXACT_MASS>
957.542285503
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
143
> <JCHEM_AVERAGE_POLARIZABILITY>
104.72765156820613
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3Z)-N-[(1S)-1-{[(1S)-1-{[(2S,3S)-1,3-dihydroxy-4-{[(1S)-1-{[(3S,6S,9Z,11R)-3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5,8-trioxo-6-(propan-2-yl)-1-oxa-4,7-diazacyclododec-9-en-11-yl]carbamoyl}-2-methylpropyl]carbamoyl}butan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}-2-hydroxyethyl]dec-3-enamide
> <ALOGPS_LOGP>
3.88
> <JCHEM_LOGP>
1.2159844000000009
> <ALOGPS_LOGS>
-4.78
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.628792742040268
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.499927702956944
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1113286094731
> <JCHEM_POLAR_SURFACE_AREA>
302.13
> <JCHEM_REFRACTIVITY>
252.20370000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.59e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-N-[(1S)-1-{[(1S)-1-{[(2S,3S)-1,3-dihydroxy-4-{[(1S)-1-{[(3S,6S,9Z,11R)-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5,8-trioxo-1-oxa-4,7-diazacyclododec-9-en-11-yl]carbamoyl}-2-methylpropyl]carbamoyl}butan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}-2-hydroxyethyl]dec-3-enamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0006965 (Thalassospiramide A) RDKit 3D
143144 0 0 0 0 0 0 0 0999 V2000
16.5759 2.1879 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6838 1.6536 -1.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2144 1.7239 -1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6811 0.9181 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2626 1.2555 1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5884 0.3737 2.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8204 -1.0253 2.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8543 -1.8782 1.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4434 -1.5529 1.9766 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6965 -1.7535 0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4074 -1.7773 -0.3780 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3165 -1.9163 0.5544 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7556 -2.1102 -0.8144 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5066 -3.6515 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5865 -4.0132 0.0635 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4661 -1.5068 -1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3493 -0.2611 -0.7008 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3199 -2.0947 -1.5581 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0894 -1.4481 -1.8421 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3877 -0.9039 -0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7893 -1.2661 0.4871 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3466 -0.0309 -0.8603 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4682 0.6785 0.0530 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5928 1.5749 0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1580 2.3056 -0.2314 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7166 1.7648 -0.6351 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0552 1.2402 -1.7834 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5262 2.2019 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4270 1.0729 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0753 -0.0625 0.0164 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7186 1.2805 0.8650 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6925 0.1638 0.9500 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9171 0.7104 0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8467 1.9582 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0955 -0.0008 0.1900 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3024 0.5606 -0.3997 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0949 0.9730 -1.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9738 0.6738 -2.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2066 -0.0562 -2.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3163 -1.1273 -3.2964 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2901 0.2257 -1.7285 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.0466 1.4379 -1.5944 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8725 1.4908 -2.9206 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.7423 0.2541 -2.9908 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6504 2.7587 -2.9557 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9521 1.5091 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2086 1.2659 -0.7402 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7412 1.7880 0.9129 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.4924 2.9739 1.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9153 1.1660 1.8966 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6647 -0.2839 1.8688 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8769 -1.0859 2.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7120 -1.5332 1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8253 -2.2982 1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1786 -2.6688 2.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2953 -3.4357 2.8672 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3566 -2.2268 3.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2442 -1.4619 3.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5945 1.8706 2.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6467 2.8261 2.9491 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4562 1.5283 1.5024 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8057 1.7910 0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7663 -0.3513 2.3396 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6857 -1.5728 2.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3145 0.6696 3.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1003 -2.3158 -2.5695 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6070 -2.8224 -3.8662 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5144 -3.3656 -1.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1586 1.3900 0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0787 2.8484 0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3952 2.8358 -0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9277 0.5689 -1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9192 2.2026 -2.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6493 1.5054 -2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9452 2.8081 -0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5652 1.1269 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8086 -0.1609 -0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1738 2.2781 1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3049 0.8922 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2175 0.6289 3.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5874 0.7219 2.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8841 -1.3476 1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0795 -2.9456 1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0088 -2.3873 2.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1591 -0.6489 2.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6365 -1.9013 1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5587 -1.9059 -1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4354 -4.2096 -0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2465 -3.9481 -1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1840 -3.2394 0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3912 -3.1415 -1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2815 -0.5190 -2.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1261 0.1735 -1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1224 0.1074 0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0658 2.2056 1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3028 0.9036 1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1613 3.2872 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2639 2.6543 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9246 2.0349 -2.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0089 3.0455 -0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8619 2.5013 1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0763 2.2001 1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2253 -0.6618 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1625 -0.9955 0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0988 -0.1763 -0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1727 1.5367 -2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7031 1.0326 -3.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5898 -0.5941 -1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3766 2.2921 -1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1105 1.5074 -3.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6169 -0.1747 -4.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3243 -0.4826 -2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7944 0.4827 -2.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8794 3.1999 -1.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5537 2.6409 -3.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0354 3.5311 -3.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4484 3.1162 0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6711 2.8238 2.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9084 3.8962 1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4684 1.2991 2.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0293 -0.4907 2.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9515 -0.6387 1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4774 -1.2759 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4907 -2.6471 0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1785 -2.9957 3.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5586 -2.4626 4.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6357 -1.1538 4.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9546 2.4949 0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4879 2.2903 -0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7621 -0.6610 2.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6220 -2.2293 1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6866 -1.3441 2.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2130 -2.2122 3.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2581 0.3678 4.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7462 1.6101 3.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3700 0.8935 2.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2142 -1.6420 -2.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6430 -2.4660 -4.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9415 -2.5116 -4.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6242 -3.9608 -3.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8315 -4.3836 -1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3890 -3.3580 -1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6999 -3.0310 -0.5851 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
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
13 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
23 26 1 0
26 27 1 0
26 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 2 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
43 45 1 0
42 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
53 54 1 0
54 55 2 0
55 56 1 0
55 57 1 0
57 58 2 0
50 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
32 63 1 0
63 64 1 0
63 65 1 0
19 66 1 0
66 67 1 0
66 68 1 0
62 36 1 0
58 52 1 0
1 69 1 0
1 70 1 0
1 71 1 0
2 72 1 0
2 73 1 0
3 74 1 0
3 75 1 0
4 76 1 0
4 77 1 0
5 78 1 0
5 79 1 0
6 80 1 0
6 81 1 0
7 82 1 0
8 83 1 0
9 84 1 0
9 85 1 0
12 86 1 0
13 87 1 6
14 88 1 0
14 89 1 0
15 90 1 0
18 91 1 0
19 92 1 6
22 93 1 0
23 94 1 1
24 95 1 0
24 96 1 0
25 97 1 0
26 98 1 6
27 99 1 0
28100 1 0
28101 1 0
31102 1 0
32103 1 6
35104 1 0
36105 1 6
37106 1 0
38107 1 0
41108 1 0
42109 1 6
43110 1 6
44111 1 0
44112 1 0
44113 1 0
45114 1 0
45115 1 0
45116 1 0
49117 1 0
49118 1 0
49119 1 0
50120 1 1
51121 1 0
51122 1 0
53123 1 0
54124 1 0
56125 1 0
57126 1 0
58127 1 0
62128 1 0
62129 1 0
63130 1 1
64131 1 0
64132 1 0
64133 1 0
65134 1 0
65135 1 0
65136 1 0
66137 1 6
67138 1 0
67139 1 0
67140 1 0
68141 1 0
68142 1 0
68143 1 0
M END
PDB for NP0006965 (Thalassospiramide A)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 16.576 2.188 -0.382 0.00 0.00 C+0 HETATM 2 C UNK 0 15.684 1.654 -1.455 0.00 0.00 C+0 HETATM 3 C UNK 0 14.214 1.724 -1.190 0.00 0.00 C+0 HETATM 4 C UNK 0 13.681 0.918 -0.061 0.00 0.00 C+0 HETATM 5 C UNK 0 14.263 1.256 1.249 0.00 0.00 C+0 HETATM 6 C UNK 0 13.588 0.374 2.371 0.00 0.00 C+0 HETATM 7 C UNK 0 13.820 -1.025 2.031 0.00 0.00 C+0 HETATM 8 C UNK 0 12.854 -1.878 1.854 0.00 0.00 C+0 HETATM 9 C UNK 0 11.443 -1.553 1.977 0.00 0.00 C+0 HETATM 10 C UNK 0 10.697 -1.754 0.695 0.00 0.00 C+0 HETATM 11 O UNK 0 11.407 -1.777 -0.378 0.00 0.00 O+0 HETATM 12 N UNK 0 9.316 -1.916 0.554 0.00 0.00 N+0 HETATM 13 C UNK 0 8.756 -2.110 -0.814 0.00 0.00 C+0 HETATM 14 C UNK 0 8.507 -3.652 -0.923 0.00 0.00 C+0 HETATM 15 O UNK 0 7.587 -4.013 0.064 0.00 0.00 O+0 HETATM 16 C UNK 0 7.466 -1.507 -1.028 0.00 0.00 C+0 HETATM 17 O UNK 0 7.349 -0.261 -0.701 0.00 0.00 O+0 HETATM 18 N UNK 0 6.320 -2.095 -1.558 0.00 0.00 N+0 HETATM 19 C UNK 0 5.089 -1.448 -1.842 0.00 0.00 C+0 HETATM 20 C UNK 0 4.388 -0.904 -0.591 0.00 0.00 C+0 HETATM 21 O UNK 0 4.789 -1.266 0.487 0.00 0.00 O+0 HETATM 22 N UNK 0 3.347 -0.031 -0.860 0.00 0.00 N+0 HETATM 23 C UNK 0 2.468 0.679 0.053 0.00 0.00 C+0 HETATM 24 C UNK 0 3.593 1.575 0.813 0.00 0.00 C+0 HETATM 25 O UNK 0 4.158 2.306 -0.231 0.00 0.00 O+0 HETATM 26 C UNK 0 1.717 1.765 -0.635 0.00 0.00 C+0 HETATM 27 O UNK 0 1.055 1.240 -1.783 0.00 0.00 O+0 HETATM 28 C UNK 0 0.526 2.202 0.234 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.427 1.073 0.367 0.00 0.00 C+0 HETATM 30 O UNK 0 -0.075 -0.063 0.016 0.00 0.00 O+0 HETATM 31 N UNK 0 -1.719 1.281 0.865 0.00 0.00 N+0 HETATM 32 C UNK 0 -2.692 0.164 0.950 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.917 0.710 0.366 0.00 0.00 C+0 HETATM 34 O UNK 0 -3.847 1.958 0.001 0.00 0.00 O+0 HETATM 35 N UNK 0 -5.096 -0.001 0.190 0.00 0.00 N+0 HETATM 36 C UNK 0 -6.302 0.561 -0.400 0.00 0.00 C+0 HETATM 37 C UNK 0 -6.095 0.973 -1.817 0.00 0.00 C+0 HETATM 38 C UNK 0 -6.974 0.674 -2.758 0.00 0.00 C+0 HETATM 39 C UNK 0 -8.207 -0.056 -2.572 0.00 0.00 C+0 HETATM 40 O UNK 0 -8.316 -1.127 -3.296 0.00 0.00 O+0 HETATM 41 N UNK 0 -9.290 0.226 -1.728 0.00 0.00 N+0 HETATM 42 C UNK 0 -10.047 1.438 -1.594 0.00 0.00 C+0 HETATM 43 C UNK 0 -10.873 1.491 -2.921 0.00 0.00 C+0 HETATM 44 C UNK 0 -11.742 0.254 -2.991 0.00 0.00 C+0 HETATM 45 C UNK 0 -11.650 2.759 -2.956 0.00 0.00 C+0 HETATM 46 C UNK 0 -10.952 1.509 -0.450 0.00 0.00 C+0 HETATM 47 O UNK 0 -12.209 1.266 -0.740 0.00 0.00 O+0 HETATM 48 N UNK 0 -10.741 1.788 0.913 0.00 0.00 N+0 HETATM 49 C UNK 0 -11.492 2.974 1.451 0.00 0.00 C+0 HETATM 50 C UNK 0 -9.915 1.166 1.897 0.00 0.00 C+0 HETATM 51 C UNK 0 -9.665 -0.284 1.869 0.00 0.00 C+0 HETATM 52 C UNK 0 -10.877 -1.086 2.015 0.00 0.00 C+0 HETATM 53 C UNK 0 -11.712 -1.533 1.018 0.00 0.00 C+0 HETATM 54 C UNK 0 -12.825 -2.298 1.302 0.00 0.00 C+0 HETATM 55 C UNK 0 -13.179 -2.669 2.611 0.00 0.00 C+0 HETATM 56 O UNK 0 -14.295 -3.436 2.867 0.00 0.00 O+0 HETATM 57 C UNK 0 -12.357 -2.227 3.592 0.00 0.00 C+0 HETATM 58 C UNK 0 -11.244 -1.462 3.304 0.00 0.00 C+0 HETATM 59 C UNK 0 -8.595 1.871 2.119 0.00 0.00 C+0 HETATM 60 O UNK 0 -8.647 2.826 2.949 0.00 0.00 O+0 HETATM 61 O UNK 0 -7.456 1.528 1.502 0.00 0.00 O+0 HETATM 62 C UNK 0 -6.806 1.791 0.335 0.00 0.00 C+0 HETATM 63 C UNK 0 -2.766 -0.351 2.340 0.00 0.00 C+0 HETATM 64 C UNK 0 -3.686 -1.573 2.453 0.00 0.00 C+0 HETATM 65 C UNK 0 -3.314 0.670 3.327 0.00 0.00 C+0 HETATM 66 C UNK 0 4.100 -2.316 -2.570 0.00 0.00 C+0 HETATM 67 C UNK 0 4.607 -2.822 -3.866 0.00 0.00 C+0 HETATM 68 C UNK 0 3.514 -3.366 -1.638 0.00 0.00 C+0 HETATM 69 H UNK 0 17.159 1.390 0.165 0.00 0.00 H+0 HETATM 70 H UNK 0 16.079 2.848 0.340 0.00 0.00 H+0 HETATM 71 H UNK 0 17.395 2.836 -0.863 0.00 0.00 H+0 HETATM 72 H UNK 0 15.928 0.569 -1.714 0.00 0.00 H+0 HETATM 73 H UNK 0 15.919 2.203 -2.428 0.00 0.00 H+0 HETATM 74 H UNK 0 13.649 1.505 -2.147 0.00 0.00 H+0 HETATM 75 H UNK 0 13.945 2.808 -0.978 0.00 0.00 H+0 HETATM 76 H UNK 0 12.565 1.127 0.002 0.00 0.00 H+0 HETATM 77 H UNK 0 13.809 -0.161 -0.302 0.00 0.00 H+0 HETATM 78 H UNK 0 14.174 2.278 1.591 0.00 0.00 H+0 HETATM 79 H UNK 0 15.305 0.892 1.303 0.00 0.00 H+0 HETATM 80 H UNK 0 14.217 0.629 3.255 0.00 0.00 H+0 HETATM 81 H UNK 0 12.587 0.722 2.543 0.00 0.00 H+0 HETATM 82 H UNK 0 14.884 -1.348 1.921 0.00 0.00 H+0 HETATM 83 H UNK 0 13.079 -2.946 1.581 0.00 0.00 H+0 HETATM 84 H UNK 0 11.009 -2.387 2.643 0.00 0.00 H+0 HETATM 85 H UNK 0 11.159 -0.649 2.495 0.00 0.00 H+0 HETATM 86 H UNK 0 8.636 -1.901 1.329 0.00 0.00 H+0 HETATM 87 H UNK 0 9.559 -1.906 -1.516 0.00 0.00 H+0 HETATM 88 H UNK 0 9.435 -4.210 -0.655 0.00 0.00 H+0 HETATM 89 H UNK 0 8.246 -3.948 -1.931 0.00 0.00 H+0 HETATM 90 H UNK 0 7.184 -3.239 0.527 0.00 0.00 H+0 HETATM 91 H UNK 0 6.391 -3.142 -1.752 0.00 0.00 H+0 HETATM 92 H UNK 0 5.282 -0.519 -2.405 0.00 0.00 H+0 HETATM 93 H UNK 0 3.126 0.174 -1.887 0.00 0.00 H+0 HETATM 94 H UNK 0 2.122 0.107 0.848 0.00 0.00 H+0 HETATM 95 H UNK 0 3.066 2.206 1.523 0.00 0.00 H+0 HETATM 96 H UNK 0 4.303 0.904 1.246 0.00 0.00 H+0 HETATM 97 H UNK 0 4.161 3.287 -0.032 0.00 0.00 H+0 HETATM 98 H UNK 0 2.264 2.654 -0.908 0.00 0.00 H+0 HETATM 99 H UNK 0 0.925 2.035 -2.373 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.009 3.046 -0.215 0.00 0.00 H+0 HETATM 101 H UNK 0 0.862 2.501 1.264 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.076 2.200 1.192 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.225 -0.662 0.341 0.00 0.00 H+0 HETATM 104 H UNK 0 -5.162 -0.996 0.469 0.00 0.00 H+0 HETATM 105 H UNK 0 -7.099 -0.176 -0.345 0.00 0.00 H+0 HETATM 106 H UNK 0 -5.173 1.537 -2.013 0.00 0.00 H+0 HETATM 107 H UNK 0 -6.703 1.033 -3.776 0.00 0.00 H+0 HETATM 108 H UNK 0 -9.590 -0.594 -1.102 0.00 0.00 H+0 HETATM 109 H UNK 0 -9.377 2.292 -1.748 0.00 0.00 H+0 HETATM 110 H UNK 0 -10.111 1.507 -3.715 0.00 0.00 H+0 HETATM 111 H UNK 0 -11.617 -0.175 -4.021 0.00 0.00 H+0 HETATM 112 H UNK 0 -11.324 -0.483 -2.278 0.00 0.00 H+0 HETATM 113 H UNK 0 -12.794 0.483 -2.866 0.00 0.00 H+0 HETATM 114 H UNK 0 -11.879 3.200 -1.988 0.00 0.00 H+0 HETATM 115 H UNK 0 -12.554 2.641 -3.586 0.00 0.00 H+0 HETATM 116 H UNK 0 -11.035 3.531 -3.503 0.00 0.00 H+0 HETATM 117 H UNK 0 -12.448 3.116 0.921 0.00 0.00 H+0 HETATM 118 H UNK 0 -11.671 2.824 2.561 0.00 0.00 H+0 HETATM 119 H UNK 0 -10.908 3.896 1.362 0.00 0.00 H+0 HETATM 120 H UNK 0 -10.468 1.299 2.914 0.00 0.00 H+0 HETATM 121 H UNK 0 -9.029 -0.491 2.806 0.00 0.00 H+0 HETATM 122 H UNK 0 -8.951 -0.639 1.082 0.00 0.00 H+0 HETATM 123 H UNK 0 -11.477 -1.276 -0.003 0.00 0.00 H+0 HETATM 124 H UNK 0 -13.491 -2.647 0.516 0.00 0.00 H+0 HETATM 125 H UNK 0 -15.178 -2.996 3.028 0.00 0.00 H+0 HETATM 126 H UNK 0 -12.559 -2.463 4.647 0.00 0.00 H+0 HETATM 127 H UNK 0 -10.636 -1.154 4.163 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.955 2.495 0.430 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.488 2.290 -0.392 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.762 -0.661 2.659 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.622 -2.229 1.560 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.687 -1.344 2.811 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.213 -2.212 3.267 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.258 0.368 4.368 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.746 1.610 3.202 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.370 0.894 2.999 0.00 0.00 H+0 HETATM 137 H UNK 0 3.214 -1.642 -2.819 0.00 0.00 H+0 HETATM 138 H UNK 0 5.643 -2.466 -4.041 0.00 0.00 H+0 HETATM 139 H UNK 0 3.942 -2.512 -4.709 0.00 0.00 H+0 HETATM 140 H UNK 0 4.624 -3.961 -3.903 0.00 0.00 H+0 HETATM 141 H UNK 0 3.832 -4.384 -1.857 0.00 0.00 H+0 HETATM 142 H UNK 0 2.389 -3.358 -1.718 0.00 0.00 H+0 HETATM 143 H UNK 0 3.700 -3.031 -0.585 0.00 0.00 H+0 CONECT 1 2 69 70 71 CONECT 2 1 3 72 73 CONECT 3 2 4 74 75 CONECT 4 3 5 76 77 CONECT 5 4 6 78 79 CONECT 6 5 7 80 81 CONECT 7 6 8 82 CONECT 8 7 9 83 CONECT 9 8 10 84 85 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 86 CONECT 13 12 14 16 87 CONECT 14 13 15 88 89 CONECT 15 14 90 CONECT 16 13 17 18 CONECT 17 16 CONECT 18 16 19 91 CONECT 19 18 20 66 92 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 93 CONECT 23 22 24 26 94 CONECT 24 23 25 95 96 CONECT 25 24 97 CONECT 26 23 27 28 98 CONECT 27 26 99 CONECT 28 26 29 100 101 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 102 CONECT 32 31 33 63 103 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 104 CONECT 36 35 37 62 105 CONECT 37 36 38 106 CONECT 38 37 39 107 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 108 CONECT 42 41 43 46 109 CONECT 43 42 44 45 110 CONECT 44 43 111 112 113 CONECT 45 43 114 115 116 CONECT 46 42 47 48 CONECT 47 46 CONECT 48 46 49 50 CONECT 49 48 117 118 119 CONECT 50 48 51 59 120 CONECT 51 50 52 121 122 CONECT 52 51 53 58 CONECT 53 52 54 123 CONECT 54 53 55 124 CONECT 55 54 56 57 CONECT 56 55 125 CONECT 57 55 58 126 CONECT 58 57 52 127 CONECT 59 50 60 61 CONECT 60 59 CONECT 61 59 62 CONECT 62 61 36 128 129 CONECT 63 32 64 65 130 CONECT 64 63 131 132 133 CONECT 65 63 134 135 136 CONECT 66 19 67 68 137 CONECT 67 66 138 139 140 CONECT 68 66 141 142 143 CONECT 69 1 CONECT 70 1 CONECT 71 1 CONECT 72 2 CONECT 73 2 CONECT 74 3 CONECT 75 3 CONECT 76 4 CONECT 77 4 CONECT 78 5 CONECT 79 5 CONECT 80 6 CONECT 81 6 CONECT 82 7 CONECT 83 8 CONECT 84 9 CONECT 85 9 CONECT 86 12 CONECT 87 13 CONECT 88 14 CONECT 89 14 CONECT 90 15 CONECT 91 18 CONECT 92 19 CONECT 93 22 CONECT 94 23 CONECT 95 24 CONECT 96 24 CONECT 97 25 CONECT 98 26 CONECT 99 27 CONECT 100 28 CONECT 101 28 CONECT 102 31 CONECT 103 32 CONECT 104 35 CONECT 105 36 CONECT 106 37 CONECT 107 38 CONECT 108 41 CONECT 109 42 CONECT 110 43 CONECT 111 44 CONECT 112 44 CONECT 113 44 CONECT 114 45 CONECT 115 45 CONECT 116 45 CONECT 117 49 CONECT 118 49 CONECT 119 49 CONECT 120 50 CONECT 121 51 CONECT 122 51 CONECT 123 53 CONECT 124 54 CONECT 125 56 CONECT 126 57 CONECT 127 58 CONECT 128 62 CONECT 129 62 CONECT 130 63 CONECT 131 64 CONECT 132 64 CONECT 133 64 CONECT 134 65 CONECT 135 65 CONECT 136 65 CONECT 137 66 CONECT 138 67 CONECT 139 67 CONECT 140 67 CONECT 141 68 CONECT 142 68 CONECT 143 68 MASTER 0 0 0 0 0 0 0 0 143 0 288 0 END SMILES for NP0006965 (Thalassospiramide A)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)\C([H])=C([H])/[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0006965 (Thalassospiramide A)InChI=1S/C48H75N7O13/c1-9-10-11-12-13-14-15-16-38(60)50-35(26-57)44(63)54-42(29(4)5)46(65)51-34(25-56)37(59)24-40(62)53-41(28(2)3)45(64)49-32-19-22-39(61)52-43(30(6)7)47(66)55(8)36(48(67)68-27-32)23-31-17-20-33(58)21-18-31/h14-15,17-22,28-30,32,34-37,41-43,56-59H,9-13,16,23-27H2,1-8H3,(H,49,64)(H,50,60)(H,51,65)(H,52,61)(H,53,62)(H,54,63)/b15-14-,22-19-/t32-,34+,35+,36+,37+,41+,42+,43+/m1/s1 3D Structure for NP0006965 (Thalassospiramide A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C48H75N7O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 958.1640 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 957.54229 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3Z)-N-[(1S)-1-{[(1S)-1-{[(2S,3S)-1,3-dihydroxy-4-{[(1S)-1-{[(3S,6S,9Z,11R)-3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5,8-trioxo-6-(propan-2-yl)-1-oxa-4,7-diazacyclododec-9-en-11-yl]carbamoyl}-2-methylpropyl]carbamoyl}butan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}-2-hydroxyethyl]dec-3-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3Z)-N-[(1S)-1-{[(1S)-1-{[(2S,3S)-1,3-dihydroxy-4-{[(1S)-1-{[(3S,6S,9Z,11R)-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5,8-trioxo-1-oxa-4,7-diazacyclododec-9-en-11-yl]carbamoyl}-2-methylpropyl]carbamoyl}butan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}-2-hydroxyethyl]dec-3-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCC\C=C/CC(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1COC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@@H](NC(=O)\C=C/1)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H75N7O13/c1-9-10-11-12-13-14-15-16-38(60)50-35(26-57)44(63)54-42(29(4)5)46(65)51-34(25-56)37(59)24-40(62)53-41(28(2)3)45(64)49-32-19-22-39(61)52-43(30(6)7)47(66)55(8)36(48(67)68-27-32)23-31-17-20-33(58)21-18-31/h14-15,17-22,28-30,32,34-37,41-43,56-59H,9-13,16,23-27H2,1-8H3,(H,49,64)(H,50,60)(H,51,65)(H,52,61)(H,53,62)(H,54,63)/b15-14-,22-19-/t32-,34+,35+,36+,37+,41+,42+,43+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MGOHJFNPHUCXQI-QXTYPFGPSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
