Showing NP-Card for Thalassospiramide A4 (NP0011367)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:05:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:08:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011367 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Thalassospiramide A4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Thalassospiramide A4 is found in Thalassospira sp. CNJ-328. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011367 (Thalassospiramide A4)
Mrv1652307012121543D
151152 0 0 0 0 999 V2000
18.5101 0.2889 2.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1047 0.4317 1.8415 C 0 0 2 0 0 0 0 0 0 0 0 0
17.0769 1.5474 0.8544 C 0 0 2 0 0 0 0 0 0 0 0 0
15.8298 1.7176 0.1183 C 0 0 1 0 0 0 0 0 0 0 0 0
14.5210 1.9250 0.7321 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9173 0.8097 1.5380 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7866 -0.3846 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6853 -0.9985 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3584 -0.6973 0.9279 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4059 -0.3905 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8729 -0.0474 -1.3082 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0095 -0.5005 0.0262 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0828 -0.2110 -1.0334 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1804 -1.2409 -2.1392 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8944 -2.6375 -1.7354 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9705 -3.5678 -2.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8995 -3.2431 -0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6537 -0.1160 -0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4738 -0.2906 0.6411 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6578 0.1476 -1.4991 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2313 0.2850 -1.3894 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7398 0.9008 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5534 1.1224 0.8105 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4108 1.3086 0.1252 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9976 1.9115 1.3978 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9056 3.3827 1.3133 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0932 3.9241 0.3578 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0328 1.1292 2.1618 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7598 1.8513 3.3634 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2053 0.5913 1.5887 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2491 1.4745 1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2783 2.6863 1.3886 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2694 0.9310 0.2635 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3748 1.6953 -0.2805 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6195 1.0683 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6655 0.7813 1.4356 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7542 0.7395 -0.5542 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9518 0.1232 0.0354 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8880 -1.3765 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4028 -2.1984 0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0477 -1.8397 1.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5239 -2.2715 3.0289 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2187 -1.0516 2.1037 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.5034 -1.2772 1.5065 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.2019 -2.5240 2.0700 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4128 -3.7843 1.8414 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5438 -2.7238 1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3850 -0.1353 1.8413 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1689 -0.2653 2.8309 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4507 1.1051 1.1675 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.8449 2.3099 1.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1465 1.2453 -0.2349 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.3529 1.6177 -1.0770 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.3828 0.5618 -0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3756 -0.5543 -1.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3311 -1.5561 -1.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3179 -1.4868 -0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.2956 -2.4943 -0.5735 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.3512 -0.4059 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3848 0.6038 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0353 2.1923 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2558 3.3666 -0.7771 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7430 1.7765 -0.1846 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1769 0.5917 -0.6842 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2722 1.9989 -1.7290 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3884 2.8456 -2.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1030 0.7534 -2.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5935 -1.0459 -1.6918 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1105 -1.0165 -1.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9699 -1.3971 -3.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4012 -0.2517 3.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0062 1.2578 2.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0618 -0.3597 1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4733 0.6668 2.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7855 -0.5291 1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9216 1.3136 0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4619 2.5125 1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9837 2.5943 -0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6875 0.8674 -0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7900 2.1674 -0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5447 2.8810 1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3681 0.5762 2.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8641 1.1906 1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7480 -0.7379 0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7723 -1.8911 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3093 0.0600 1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9199 -1.6484 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6886 -0.7782 0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3894 0.7476 -1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4889 -0.9818 -2.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2014 -1.1573 -2.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8659 -2.7258 -1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1395 -4.5996 -2.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0347 -3.5108 -3.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8556 -3.2406 -3.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7196 -2.9668 0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8132 -4.3789 -0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9373 -3.0438 -1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9987 0.2839 -2.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8989 1.0030 -2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6616 1.2269 -0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0130 1.7723 2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6752 3.7816 2.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9460 3.7829 1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7923 3.2653 -0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6001 0.2172 2.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6460 2.1408 3.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7273 -0.1113 2.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0835 -0.1766 0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2677 -0.0903 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3122 2.6947 0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7779 0.9177 -1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0060 0.3287 1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4218 -1.7207 -1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2913 -3.2701 0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1374 -0.1945 2.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4754 -1.4679 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3249 -2.3879 3.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1328 -4.6327 1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8670 -3.7252 0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6513 -3.9115 2.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1771 -3.3824 2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4407 -3.1121 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0736 -1.7504 1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5391 2.9406 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4478 1.9933 2.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9783 2.8590 2.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8265 0.2440 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7433 2.5741 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9927 1.7005 -2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5845 -0.5780 -2.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2910 -2.4046 -2.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0762 -3.2619 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1256 -0.3311 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4094 1.4589 0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8412 0.8179 -1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8964 -0.2394 -0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3172 2.5862 -1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0846 3.0836 -1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9246 3.8183 -2.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8993 2.4112 -3.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2994 0.9245 -3.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0346 0.6432 -3.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8544 -0.1331 -2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9473 -1.8400 -0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6951 -0.2158 -2.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7023 -1.0473 -0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7543 -1.9799 -2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5556 -2.3392 -3.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0515 -1.5022 -3.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5798 -0.6137 -3.6114 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
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10 11 2 0 0 0 0
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12 13 1 0 0 0 0
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15 16 1 0 0 0 0
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13 18 1 0 0 0 0
18 19 2 0 0 0 0
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45 47 1 0 0 0 0
44 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 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
56 57 2 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 2 0 0 0 0
52 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
34 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
21 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
64 38 1 0 0 0 0
60 54 1 0 0 0 0
1 71 1 0 0 0 0
1 72 1 0 0 0 0
1 73 1 0 0 0 0
2 74 1 0 0 0 0
2 75 1 0 0 0 0
3 76 1 0 0 0 0
3 77 1 0 0 0 0
4 78 1 0 0 0 0
4 79 1 0 0 0 0
5 80 1 0 0 0 0
5 81 1 0 0 0 0
6 82 1 0 0 0 0
6 83 1 0 0 0 0
7 84 1 0 0 0 0
8 85 1 0 0 0 0
9 86 1 0 0 0 0
9 87 1 0 0 0 0
12 88 1 0 0 0 0
13 89 1 6 0 0 0
14 90 1 0 0 0 0
14 91 1 0 0 0 0
15 92 1 1 0 0 0
16 93 1 0 0 0 0
16 94 1 0 0 0 0
16 95 1 0 0 0 0
17 96 1 0 0 0 0
17 97 1 0 0 0 0
17 98 1 0 0 0 0
20 99 1 0 0 0 0
21100 1 6 0 0 0
24101 1 0 0 0 0
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M END
3D MOL for NP0011367 (Thalassospiramide A4)
RDKit 3D
151152 0 0 0 0 0 0 0 0999 V2000
18.5101 0.2889 2.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1047 0.4317 1.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0769 1.5474 0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8298 1.7176 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5210 1.9250 0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9173 0.8097 1.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7866 -0.3846 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6853 -0.9985 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3584 -0.6973 0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4059 -0.3905 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8729 -0.0474 -1.3082 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0095 -0.5005 0.0262 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0828 -0.2110 -1.0334 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1804 -1.2409 -2.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8944 -2.6375 -1.7354 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9705 -3.5678 -2.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8995 -3.2431 -0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6537 -0.1160 -0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4738 -0.2906 0.6411 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6578 0.1476 -1.4991 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2313 0.2850 -1.3894 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7398 0.9008 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5534 1.1224 0.8105 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4108 1.3086 0.1252 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9976 1.9115 1.3978 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9056 3.3827 1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0932 3.9241 0.3578 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0328 1.1292 2.1618 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7598 1.8513 3.3634 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2053 0.5913 1.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2491 1.4745 1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2783 2.6863 1.3886 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2694 0.9310 0.2635 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3748 1.6953 -0.2805 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6195 1.0683 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6655 0.7813 1.4356 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7542 0.7395 -0.5542 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9518 0.1232 0.0354 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8880 -1.3765 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.0477 -1.8397 1.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5239 -2.2715 3.0289 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2187 -1.0516 2.1037 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.5034 -1.2772 1.5065 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.2019 -2.5240 2.0700 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4128 -3.7843 1.8414 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5438 -2.7238 1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3850 -0.1353 1.8413 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1689 -0.2653 2.8309 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4507 1.1051 1.1675 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.8449 2.3099 1.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1465 1.2453 -0.2349 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.3529 1.6177 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3828 0.5618 -0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3756 -0.5543 -1.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3311 -1.5561 -1.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3179 -1.4868 -0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
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-15.3512 -0.4059 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3848 0.6038 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0353 2.1923 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2558 3.3666 -0.7771 O 0 0 0 0 0 0 0 0 0 0 0 0
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-8.1769 0.5917 -0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2722 1.9989 -1.7290 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3884 2.8456 -2.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
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70150 1 0
70151 1 0
M END
3D SDF for NP0011367 (Thalassospiramide A4)
Mrv1652307012121543D
151152 0 0 0 0 999 V2000
18.5101 0.2889 2.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1047 0.4317 1.8415 C 0 0 2 0 0 0 0 0 0 0 0 0
17.0769 1.5474 0.8544 C 0 0 2 0 0 0 0 0 0 0 0 0
15.8298 1.7176 0.1183 C 0 0 1 0 0 0 0 0 0 0 0 0
14.5210 1.9250 0.7321 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9173 0.8097 1.5380 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7866 -0.3846 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6853 -0.9985 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3584 -0.6973 0.9279 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4059 -0.3905 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8729 -0.0474 -1.3082 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0095 -0.5005 0.0262 N 0 0 0 0 0 0 0 0 0 0 0 0
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8.1804 -1.2409 -2.1392 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8944 -2.6375 -1.7354 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9705 -3.5678 -2.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.6537 -0.1160 -0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2313 0.2850 -1.3894 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7398 0.9008 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5534 1.1224 0.8105 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4108 1.3086 0.1252 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9976 1.9115 1.3978 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9056 3.3827 1.3133 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0932 3.9241 0.3578 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0328 1.1292 2.1618 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.2722 1.9989 -1.7290 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.9699 -1.3971 -3.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4012 -0.2517 3.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0062 1.2578 2.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0618 -0.3597 1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4733 0.6668 2.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
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17.9216 1.3136 0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4619 2.5125 1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.3093 0.0600 1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.6886 -0.7782 0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3894 0.7476 -1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4889 -0.9818 -2.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2014 -1.1573 -2.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8659 -2.7258 -1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.8556 -3.2406 -3.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.9373 -3.0438 -1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9987 0.2839 -2.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8989 1.0030 -2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6616 1.2269 -0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0130 1.7723 2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6752 3.7816 2.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9460 3.7829 1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7923 3.2653 -0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6001 0.2172 2.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6460 2.1408 3.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
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57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 2 0 0 0 0
52 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
34 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
21 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
64 38 1 0 0 0 0
60 54 1 0 0 0 0
1 71 1 0 0 0 0
1 72 1 0 0 0 0
1 73 1 0 0 0 0
2 74 1 0 0 0 0
2 75 1 0 0 0 0
3 76 1 0 0 0 0
3 77 1 0 0 0 0
4 78 1 0 0 0 0
4 79 1 0 0 0 0
5 80 1 0 0 0 0
5 81 1 0 0 0 0
6 82 1 0 0 0 0
6 83 1 0 0 0 0
7 84 1 0 0 0 0
8 85 1 0 0 0 0
9 86 1 0 0 0 0
9 87 1 0 0 0 0
12 88 1 0 0 0 0
13 89 1 6 0 0 0
14 90 1 0 0 0 0
14 91 1 0 0 0 0
15 92 1 1 0 0 0
16 93 1 0 0 0 0
16 94 1 0 0 0 0
16 95 1 0 0 0 0
17 96 1 0 0 0 0
17 97 1 0 0 0 0
17 98 1 0 0 0 0
20 99 1 0 0 0 0
21100 1 6 0 0 0
24101 1 0 0 0 0
25102 1 1 0 0 0
26103 1 0 0 0 0
26104 1 0 0 0 0
27105 1 0 0 0 0
28106 1 1 0 0 0
29107 1 0 0 0 0
30108 1 0 0 0 0
30109 1 0 0 0 0
33110 1 0 0 0 0
34111 1 1 0 0 0
37112 1 0 0 0 0
38113 1 1 0 0 0
39114 1 0 0 0 0
40115 1 0 0 0 0
43116 1 0 0 0 0
44117 1 6 0 0 0
45118 1 1 0 0 0
46119 1 0 0 0 0
46120 1 0 0 0 0
46121 1 0 0 0 0
47122 1 0 0 0 0
47123 1 0 0 0 0
47124 1 0 0 0 0
51125 1 0 0 0 0
51126 1 0 0 0 0
51127 1 0 0 0 0
52128 1 6 0 0 0
53129 1 0 0 0 0
53130 1 0 0 0 0
55131 1 0 0 0 0
56132 1 0 0 0 0
58133 1 0 0 0 0
59134 1 0 0 0 0
60135 1 0 0 0 0
64136 1 0 0 0 0
64137 1 0 0 0 0
65138 1 1 0 0 0
66139 1 0 0 0 0
66140 1 0 0 0 0
66141 1 0 0 0 0
67142 1 0 0 0 0
67143 1 0 0 0 0
67144 1 0 0 0 0
68145 1 1 0 0 0
69146 1 0 0 0 0
69147 1 0 0 0 0
69148 1 0 0 0 0
70149 1 0 0 0 0
70150 1 0 0 0 0
70151 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011367
> <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])C([H])(C([H])([H])[H])C([H])([H])[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/C51H81N7O12/c1-11-12-13-14-15-16-17-18-41(62)53-37(25-30(2)3)47(65)57-45(32(6)7)49(67)54-38(28-59)40(61)27-43(64)56-44(31(4)5)48(66)52-35-21-24-42(63)55-46(33(8)9)50(68)58(10)39(51(69)70-29-35)26-34-19-22-36(60)23-20-34/h16-17,19-24,30-33,35,37-40,44-46,59-61H,11-15,18,25-29H2,1-10H3,(H,52,66)(H,53,62)(H,54,67)(H,55,63)(H,56,64)(H,57,65)/b17-16-,24-21-/t35-,37+,38+,39+,40+,44+,45+,46+/m1/s1
> <INCHI_KEY>
LCUIMXBTIQXBRX-ZNSNTVQASA-N
> <FORMULA>
C51H81N7O12
> <MOLECULAR_WEIGHT>
984.246
> <EXACT_MASS>
983.594321076
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
151
> <JCHEM_AVERAGE_POLARIZABILITY>
109.41080321578238
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3Z)-N-[(1S)-1-{[(1S)-1-{[(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}-3-methylbutyl]dec-3-enamide
> <ALOGPS_LOGP>
4.32
> <JCHEM_LOGP>
3.517004522999999
> <ALOGPS_LOGS>
-5.03
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.735453760201363
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.500636928988152
> <JCHEM_PKA_STRONGEST_BASIC>
-3.111328609473075
> <JCHEM_POLAR_SURFACE_AREA>
281.90000000000003
> <JCHEM_REFRACTIVITY>
264.33360000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.09e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-N-[(1S)-1-{[(1S)-1-{[(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}-3-methylbutyl]dec-3-enamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011367 (Thalassospiramide A4)
RDKit 3D
151152 0 0 0 0 0 0 0 0999 V2000
18.5101 0.2889 2.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1047 0.4317 1.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0769 1.5474 0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8298 1.7176 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5210 1.9250 0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9173 0.8097 1.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7866 -0.3846 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6853 -0.9985 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3584 -0.6973 0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4059 -0.3905 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8729 -0.0474 -1.3082 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0095 -0.5005 0.0262 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0828 -0.2110 -1.0334 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1804 -1.2409 -2.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8944 -2.6375 -1.7354 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9705 -3.5678 -2.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8995 -3.2431 -0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6537 -0.1160 -0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4738 -0.2906 0.6411 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6578 0.1476 -1.4991 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2313 0.2850 -1.3894 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7398 0.9008 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5534 1.1224 0.8105 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4108 1.3086 0.1252 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9976 1.9115 1.3978 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9056 3.3827 1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0932 3.9241 0.3578 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0328 1.1292 2.1618 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7598 1.8513 3.3634 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2053 0.5913 1.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2491 1.4745 1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2783 2.6863 1.3886 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2694 0.9310 0.2635 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3748 1.6953 -0.2805 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6195 1.0683 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6655 0.7813 1.4356 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7542 0.7395 -0.5542 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9518 0.1232 0.0354 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8880 -1.3765 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4028 -2.1984 0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0477 -1.8397 1.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5239 -2.2715 3.0289 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2187 -1.0516 2.1037 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.5034 -1.2772 1.5065 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.2019 -2.5240 2.0700 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4128 -3.7843 1.8414 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5438 -2.7238 1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3850 -0.1353 1.8413 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1689 -0.2653 2.8309 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4507 1.1051 1.1675 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.8449 2.3099 1.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1465 1.2453 -0.2349 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.3529 1.6177 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3828 0.5618 -0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3756 -0.5543 -1.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3311 -1.5561 -1.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3179 -1.4868 -0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.2956 -2.4943 -0.5735 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.3512 -0.4059 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3848 0.6038 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0353 2.1923 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2558 3.3666 -0.7771 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7430 1.7765 -0.1846 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1769 0.5917 -0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2722 1.9989 -1.7290 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3884 2.8456 -2.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1030 0.7534 -2.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5935 -1.0459 -1.6918 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1105 -1.0165 -1.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9699 -1.3971 -3.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4012 -0.2517 3.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0062 1.2578 2.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0618 -0.3597 1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4733 0.6668 2.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7855 -0.5291 1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9216 1.3136 0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4619 2.5125 1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9837 2.5943 -0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6875 0.8674 -0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7900 2.1674 -0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5447 2.8810 1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3681 0.5762 2.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8641 1.1906 1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7480 -0.7379 0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7723 -1.8911 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3093 0.0600 1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9199 -1.6484 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6886 -0.7782 0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3894 0.7476 -1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4889 -0.9818 -2.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2014 -1.1573 -2.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8659 -2.7258 -1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1395 -4.5996 -2.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0347 -3.5108 -3.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8556 -3.2406 -3.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7196 -2.9668 0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8132 -4.3789 -0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9373 -3.0438 -1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9987 0.2839 -2.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8989 1.0030 -2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6616 1.2269 -0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0130 1.7723 2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6752 3.7816 2.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9460 3.7829 1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7923 3.2653 -0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6001 0.2172 2.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6460 2.1408 3.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7273 -0.1113 2.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0835 -0.1766 0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2677 -0.0903 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3122 2.6947 0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7779 0.9177 -1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0060 0.3287 1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4218 -1.7207 -1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2913 -3.2701 0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1374 -0.1945 2.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4754 -1.4679 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3249 -2.3879 3.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1328 -4.6327 1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8670 -3.7252 0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6513 -3.9115 2.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1771 -3.3824 2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4407 -3.1121 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0736 -1.7504 1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5391 2.9406 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4478 1.9933 2.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9783 2.8590 2.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8265 0.2440 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7433 2.5741 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9927 1.7005 -2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5845 -0.5780 -2.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2910 -2.4046 -2.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0762 -3.2619 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1256 -0.3311 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4094 1.4589 0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8412 0.8179 -1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8964 -0.2394 -0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3172 2.5862 -1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0846 3.0836 -1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9246 3.8183 -2.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8993 2.4112 -3.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2994 0.9245 -3.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0346 0.6432 -3.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8544 -0.1331 -2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9473 -1.8400 -0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6951 -0.2158 -2.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7023 -1.0473 -0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7543 -1.9799 -2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5556 -2.3392 -3.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0515 -1.5022 -3.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5798 -0.6137 -3.6114 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
15 16 1 0
15 17 1 0
13 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
25 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 2 0
40 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
45 47 1 0
44 48 1 0
48 49 2 0
48 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 2 0
55 56 1 0
56 57 2 0
57 58 1 0
57 59 1 0
59 60 2 0
52 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
34 65 1 0
65 66 1 0
65 67 1 0
21 68 1 0
68 69 1 0
68 70 1 0
64 38 1 0
60 54 1 0
1 71 1 0
1 72 1 0
1 73 1 0
2 74 1 0
2 75 1 0
3 76 1 0
3 77 1 0
4 78 1 0
4 79 1 0
5 80 1 0
5 81 1 0
6 82 1 0
6 83 1 0
7 84 1 0
8 85 1 0
9 86 1 0
9 87 1 0
12 88 1 0
13 89 1 6
14 90 1 0
14 91 1 0
15 92 1 1
16 93 1 0
16 94 1 0
16 95 1 0
17 96 1 0
17 97 1 0
17 98 1 0
20 99 1 0
21100 1 6
24101 1 0
25102 1 1
26103 1 0
26104 1 0
27105 1 0
28106 1 1
29107 1 0
30108 1 0
30109 1 0
33110 1 0
34111 1 1
37112 1 0
38113 1 1
39114 1 0
40115 1 0
43116 1 0
44117 1 6
45118 1 1
46119 1 0
46120 1 0
46121 1 0
47122 1 0
47123 1 0
47124 1 0
51125 1 0
51126 1 0
51127 1 0
52128 1 6
53129 1 0
53130 1 0
55131 1 0
56132 1 0
58133 1 0
59134 1 0
60135 1 0
64136 1 0
64137 1 0
65138 1 1
66139 1 0
66140 1 0
66141 1 0
67142 1 0
67143 1 0
67144 1 0
68145 1 1
69146 1 0
69147 1 0
69148 1 0
70149 1 0
70150 1 0
70151 1 0
M END
PDB for NP0011367 (Thalassospiramide A4)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 18.510 0.289 2.456 0.00 0.00 C+0 HETATM 2 C UNK 0 17.105 0.432 1.841 0.00 0.00 C+0 HETATM 3 C UNK 0 17.077 1.547 0.854 0.00 0.00 C+0 HETATM 4 C UNK 0 15.830 1.718 0.118 0.00 0.00 C+0 HETATM 5 C UNK 0 14.521 1.925 0.732 0.00 0.00 C+0 HETATM 6 C UNK 0 13.917 0.810 1.538 0.00 0.00 C+0 HETATM 7 C UNK 0 13.787 -0.385 0.683 0.00 0.00 C+0 HETATM 8 C UNK 0 12.685 -0.999 0.444 0.00 0.00 C+0 HETATM 9 C UNK 0 11.358 -0.697 0.928 0.00 0.00 C+0 HETATM 10 C UNK 0 10.406 -0.391 -0.194 0.00 0.00 C+0 HETATM 11 O UNK 0 10.873 -0.047 -1.308 0.00 0.00 O+0 HETATM 12 N UNK 0 9.009 -0.500 0.026 0.00 0.00 N+0 HETATM 13 C UNK 0 8.083 -0.211 -1.033 0.00 0.00 C+0 HETATM 14 C UNK 0 8.180 -1.241 -2.139 0.00 0.00 C+0 HETATM 15 C UNK 0 7.894 -2.638 -1.735 0.00 0.00 C+0 HETATM 16 C UNK 0 7.971 -3.568 -2.968 0.00 0.00 C+0 HETATM 17 C UNK 0 8.899 -3.243 -0.757 0.00 0.00 C+0 HETATM 18 C UNK 0 6.654 -0.116 -0.568 0.00 0.00 C+0 HETATM 19 O UNK 0 6.474 -0.291 0.641 0.00 0.00 O+0 HETATM 20 N UNK 0 5.658 0.148 -1.499 0.00 0.00 N+0 HETATM 21 C UNK 0 4.231 0.285 -1.389 0.00 0.00 C+0 HETATM 22 C UNK 0 3.740 0.901 -0.152 0.00 0.00 C+0 HETATM 23 O UNK 0 4.553 1.122 0.811 0.00 0.00 O+0 HETATM 24 N UNK 0 2.411 1.309 0.125 0.00 0.00 N+0 HETATM 25 C UNK 0 1.998 1.912 1.398 0.00 0.00 C+0 HETATM 26 C UNK 0 1.906 3.383 1.313 0.00 0.00 C+0 HETATM 27 O UNK 0 1.093 3.924 0.358 0.00 0.00 O+0 HETATM 28 C UNK 0 1.033 1.129 2.162 0.00 0.00 C+0 HETATM 29 O UNK 0 0.760 1.851 3.363 0.00 0.00 O+0 HETATM 30 C UNK 0 -0.205 0.591 1.589 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.249 1.474 1.099 0.00 0.00 C+0 HETATM 32 O UNK 0 -1.278 2.686 1.389 0.00 0.00 O+0 HETATM 33 N UNK 0 -2.269 0.931 0.264 0.00 0.00 N+0 HETATM 34 C UNK 0 -3.375 1.695 -0.281 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.620 1.068 0.185 0.00 0.00 C+0 HETATM 36 O UNK 0 -4.665 0.781 1.436 0.00 0.00 O+0 HETATM 37 N UNK 0 -5.754 0.740 -0.554 0.00 0.00 N+0 HETATM 38 C UNK 0 -6.952 0.123 0.035 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.888 -1.377 -0.198 0.00 0.00 C+0 HETATM 40 C UNK 0 -7.403 -2.198 0.702 0.00 0.00 C+0 HETATM 41 C UNK 0 -8.048 -1.840 1.934 0.00 0.00 C+0 HETATM 42 O UNK 0 -7.524 -2.272 3.029 0.00 0.00 O+0 HETATM 43 N UNK 0 -9.219 -1.052 2.104 0.00 0.00 N+0 HETATM 44 C UNK 0 -10.503 -1.277 1.506 0.00 0.00 C+0 HETATM 45 C UNK 0 -11.202 -2.524 2.070 0.00 0.00 C+0 HETATM 46 C UNK 0 -10.413 -3.784 1.841 0.00 0.00 C+0 HETATM 47 C UNK 0 -12.544 -2.724 1.398 0.00 0.00 C+0 HETATM 48 C UNK 0 -11.385 -0.135 1.841 0.00 0.00 C+0 HETATM 49 O UNK 0 -12.169 -0.265 2.831 0.00 0.00 O+0 HETATM 50 N UNK 0 -11.451 1.105 1.167 0.00 0.00 N+0 HETATM 51 C UNK 0 -11.845 2.310 1.906 0.00 0.00 C+0 HETATM 52 C UNK 0 -11.146 1.245 -0.235 0.00 0.00 C+0 HETATM 53 C UNK 0 -12.353 1.618 -1.077 0.00 0.00 C+0 HETATM 54 C UNK 0 -13.383 0.562 -0.931 0.00 0.00 C+0 HETATM 55 C UNK 0 -13.376 -0.554 -1.778 0.00 0.00 C+0 HETATM 56 C UNK 0 -14.331 -1.556 -1.660 0.00 0.00 C+0 HETATM 57 C UNK 0 -15.318 -1.487 -0.710 0.00 0.00 C+0 HETATM 58 O UNK 0 -16.296 -2.494 -0.574 0.00 0.00 O+0 HETATM 59 C UNK 0 -15.351 -0.406 0.133 0.00 0.00 C+0 HETATM 60 C UNK 0 -14.385 0.604 0.013 0.00 0.00 C+0 HETATM 61 C UNK 0 -10.035 2.192 -0.415 0.00 0.00 C+0 HETATM 62 O UNK 0 -10.256 3.367 -0.777 0.00 0.00 O+0 HETATM 63 O UNK 0 -8.743 1.777 -0.185 0.00 0.00 O+0 HETATM 64 C UNK 0 -8.177 0.592 -0.684 0.00 0.00 C+0 HETATM 65 C UNK 0 -3.272 1.999 -1.729 0.00 0.00 C+0 HETATM 66 C UNK 0 -4.388 2.846 -2.273 0.00 0.00 C+0 HETATM 67 C UNK 0 -3.103 0.753 -2.586 0.00 0.00 C+0 HETATM 68 C UNK 0 3.594 -1.046 -1.692 0.00 0.00 C+0 HETATM 69 C UNK 0 2.111 -1.016 -1.627 0.00 0.00 C+0 HETATM 70 C UNK 0 3.970 -1.397 -3.130 0.00 0.00 C+0 HETATM 71 H UNK 0 18.401 -0.252 3.409 0.00 0.00 H+0 HETATM 72 H UNK 0 19.006 1.258 2.558 0.00 0.00 H+0 HETATM 73 H UNK 0 19.062 -0.360 1.725 0.00 0.00 H+0 HETATM 74 H UNK 0 16.473 0.667 2.753 0.00 0.00 H+0 HETATM 75 H UNK 0 16.785 -0.529 1.458 0.00 0.00 H+0 HETATM 76 H UNK 0 17.922 1.314 0.109 0.00 0.00 H+0 HETATM 77 H UNK 0 17.462 2.513 1.307 0.00 0.00 H+0 HETATM 78 H UNK 0 15.984 2.594 -0.616 0.00 0.00 H+0 HETATM 79 H UNK 0 15.688 0.867 -0.657 0.00 0.00 H+0 HETATM 80 H UNK 0 13.790 2.167 -0.083 0.00 0.00 H+0 HETATM 81 H UNK 0 14.545 2.881 1.342 0.00 0.00 H+0 HETATM 82 H UNK 0 14.368 0.576 2.493 0.00 0.00 H+0 HETATM 83 H UNK 0 12.864 1.191 1.779 0.00 0.00 H+0 HETATM 84 H UNK 0 14.748 -0.738 0.233 0.00 0.00 H+0 HETATM 85 H UNK 0 12.772 -1.891 -0.233 0.00 0.00 H+0 HETATM 86 H UNK 0 11.309 0.060 1.711 0.00 0.00 H+0 HETATM 87 H UNK 0 10.920 -1.648 1.378 0.00 0.00 H+0 HETATM 88 H UNK 0 8.689 -0.778 0.988 0.00 0.00 H+0 HETATM 89 H UNK 0 8.389 0.748 -1.567 0.00 0.00 H+0 HETATM 90 H UNK 0 7.489 -0.982 -2.994 0.00 0.00 H+0 HETATM 91 H UNK 0 9.201 -1.157 -2.635 0.00 0.00 H+0 HETATM 92 H UNK 0 6.866 -2.726 -1.353 0.00 0.00 H+0 HETATM 93 H UNK 0 8.139 -4.600 -2.610 0.00 0.00 H+0 HETATM 94 H UNK 0 7.035 -3.511 -3.542 0.00 0.00 H+0 HETATM 95 H UNK 0 8.856 -3.241 -3.529 0.00 0.00 H+0 HETATM 96 H UNK 0 8.720 -2.967 0.279 0.00 0.00 H+0 HETATM 97 H UNK 0 8.813 -4.379 -0.825 0.00 0.00 H+0 HETATM 98 H UNK 0 9.937 -3.044 -1.085 0.00 0.00 H+0 HETATM 99 H UNK 0 5.999 0.284 -2.532 0.00 0.00 H+0 HETATM 100 H UNK 0 3.899 1.003 -2.217 0.00 0.00 H+0 HETATM 101 H UNK 0 1.662 1.227 -0.574 0.00 0.00 H+0 HETATM 102 H UNK 0 3.013 1.772 2.015 0.00 0.00 H+0 HETATM 103 H UNK 0 1.675 3.782 2.345 0.00 0.00 H+0 HETATM 104 H UNK 0 2.946 3.783 1.109 0.00 0.00 H+0 HETATM 105 H UNK 0 0.792 3.265 -0.325 0.00 0.00 H+0 HETATM 106 H UNK 0 1.600 0.217 2.573 0.00 0.00 H+0 HETATM 107 H UNK 0 1.646 2.141 3.750 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.727 -0.111 2.342 0.00 0.00 H+0 HETATM 109 H UNK 0 0.084 -0.177 0.790 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.268 -0.090 -0.002 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.312 2.695 0.252 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.778 0.918 -1.581 0.00 0.00 H+0 HETATM 113 H UNK 0 -7.006 0.329 1.097 0.00 0.00 H+0 HETATM 114 H UNK 0 -6.422 -1.721 -1.093 0.00 0.00 H+0 HETATM 115 H UNK 0 -7.291 -3.270 0.435 0.00 0.00 H+0 HETATM 116 H UNK 0 -9.137 -0.195 2.750 0.00 0.00 H+0 HETATM 117 H UNK 0 -10.475 -1.468 0.411 0.00 0.00 H+0 HETATM 118 H UNK 0 -11.325 -2.388 3.165 0.00 0.00 H+0 HETATM 119 H UNK 0 -11.133 -4.633 1.817 0.00 0.00 H+0 HETATM 120 H UNK 0 -9.867 -3.725 0.869 0.00 0.00 H+0 HETATM 121 H UNK 0 -9.651 -3.912 2.629 0.00 0.00 H+0 HETATM 122 H UNK 0 -13.177 -3.382 2.027 0.00 0.00 H+0 HETATM 123 H UNK 0 -12.441 -3.112 0.363 0.00 0.00 H+0 HETATM 124 H UNK 0 -13.074 -1.750 1.290 0.00 0.00 H+0 HETATM 125 H UNK 0 -12.539 2.941 1.319 0.00 0.00 H+0 HETATM 126 H UNK 0 -12.448 1.993 2.809 0.00 0.00 H+0 HETATM 127 H UNK 0 -10.978 2.859 2.305 0.00 0.00 H+0 HETATM 128 H UNK 0 -10.826 0.244 -0.604 0.00 0.00 H+0 HETATM 129 H UNK 0 -12.743 2.574 -0.675 0.00 0.00 H+0 HETATM 130 H UNK 0 -11.993 1.700 -2.131 0.00 0.00 H+0 HETATM 131 H UNK 0 -12.585 -0.578 -2.515 0.00 0.00 H+0 HETATM 132 H UNK 0 -14.291 -2.405 -2.335 0.00 0.00 H+0 HETATM 133 H UNK 0 -16.076 -3.262 0.059 0.00 0.00 H+0 HETATM 134 H UNK 0 -16.126 -0.331 0.897 0.00 0.00 H+0 HETATM 135 H UNK 0 -14.409 1.459 0.682 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.841 0.818 -1.748 0.00 0.00 H+0 HETATM 137 H UNK 0 -8.896 -0.239 -0.823 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.317 2.586 -1.863 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.085 3.084 -1.437 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.925 3.818 -2.647 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.899 2.411 -3.142 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.299 0.925 -3.334 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.035 0.643 -3.205 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.854 -0.133 -2.011 0.00 0.00 H+0 HETATM 145 H UNK 0 3.947 -1.840 -0.993 0.00 0.00 H+0 HETATM 146 H UNK 0 1.695 -0.216 -2.293 0.00 0.00 H+0 HETATM 147 H UNK 0 1.702 -1.047 -0.614 0.00 0.00 H+0 HETATM 148 H UNK 0 1.754 -1.980 -2.135 0.00 0.00 H+0 HETATM 149 H UNK 0 4.556 -2.339 -3.105 0.00 0.00 H+0 HETATM 150 H UNK 0 3.051 -1.502 -3.776 0.00 0.00 H+0 HETATM 151 H UNK 0 4.580 -0.614 -3.611 0.00 0.00 H+0 CONECT 1 2 71 72 73 CONECT 2 1 3 74 75 CONECT 3 2 4 76 77 CONECT 4 3 5 78 79 CONECT 5 4 6 80 81 CONECT 6 5 7 82 83 CONECT 7 6 8 84 CONECT 8 7 9 85 CONECT 9 8 10 86 87 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 88 CONECT 13 12 14 18 89 CONECT 14 13 15 90 91 CONECT 15 14 16 17 92 CONECT 16 15 93 94 95 CONECT 17 15 96 97 98 CONECT 18 13 19 20 CONECT 19 18 CONECT 20 18 21 99 CONECT 21 20 22 68 100 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 101 CONECT 25 24 26 28 102 CONECT 26 25 27 103 104 CONECT 27 26 105 CONECT 28 25 29 30 106 CONECT 29 28 107 CONECT 30 28 31 108 109 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 110 CONECT 34 33 35 65 111 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 112 CONECT 38 37 39 64 113 CONECT 39 38 40 114 CONECT 40 39 41 115 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 116 CONECT 44 43 45 48 117 CONECT 45 44 46 47 118 CONECT 46 45 119 120 121 CONECT 47 45 122 123 124 CONECT 48 44 49 50 CONECT 49 48 CONECT 50 48 51 52 CONECT 51 50 125 126 127 CONECT 52 50 53 61 128 CONECT 53 52 54 129 130 CONECT 54 53 55 60 CONECT 55 54 56 131 CONECT 56 55 57 132 CONECT 57 56 58 59 CONECT 58 57 133 CONECT 59 57 60 134 CONECT 60 59 54 135 CONECT 61 52 62 63 CONECT 62 61 CONECT 63 61 64 CONECT 64 63 38 136 137 CONECT 65 34 66 67 138 CONECT 66 65 139 140 141 CONECT 67 65 142 143 144 CONECT 68 21 69 70 145 CONECT 69 68 146 147 148 CONECT 70 68 149 150 151 CONECT 71 1 CONECT 72 1 CONECT 73 1 CONECT 74 2 CONECT 75 2 CONECT 76 3 CONECT 77 3 CONECT 78 4 CONECT 79 4 CONECT 80 5 CONECT 81 5 CONECT 82 6 CONECT 83 6 CONECT 84 7 CONECT 85 8 CONECT 86 9 CONECT 87 9 CONECT 88 12 CONECT 89 13 CONECT 90 14 CONECT 91 14 CONECT 92 15 CONECT 93 16 CONECT 94 16 CONECT 95 16 CONECT 96 17 CONECT 97 17 CONECT 98 17 CONECT 99 20 CONECT 100 21 CONECT 101 24 CONECT 102 25 CONECT 103 26 CONECT 104 26 CONECT 105 27 CONECT 106 28 CONECT 107 29 CONECT 108 30 CONECT 109 30 CONECT 110 33 CONECT 111 34 CONECT 112 37 CONECT 113 38 CONECT 114 39 CONECT 115 40 CONECT 116 43 CONECT 117 44 CONECT 118 45 CONECT 119 46 CONECT 120 46 CONECT 121 46 CONECT 122 47 CONECT 123 47 CONECT 124 47 CONECT 125 51 CONECT 126 51 CONECT 127 51 CONECT 128 52 CONECT 129 53 CONECT 130 53 CONECT 131 55 CONECT 132 56 CONECT 133 58 CONECT 134 59 CONECT 135 60 CONECT 136 64 CONECT 137 64 CONECT 138 65 CONECT 139 66 CONECT 140 66 CONECT 141 66 CONECT 142 67 CONECT 143 67 CONECT 144 67 CONECT 145 68 CONECT 146 69 CONECT 147 69 CONECT 148 69 CONECT 149 70 CONECT 150 70 CONECT 151 70 MASTER 0 0 0 0 0 0 0 0 151 0 304 0 END SMILES for NP0011367 (Thalassospiramide A4)[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])C([H])(C([H])([H])[H])C([H])([H])[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 NP0011367 (Thalassospiramide A4)InChI=1S/C51H81N7O12/c1-11-12-13-14-15-16-17-18-41(62)53-37(25-30(2)3)47(65)57-45(32(6)7)49(67)54-38(28-59)40(61)27-43(64)56-44(31(4)5)48(66)52-35-21-24-42(63)55-46(33(8)9)50(68)58(10)39(51(69)70-29-35)26-34-19-22-36(60)23-20-34/h16-17,19-24,30-33,35,37-40,44-46,59-61H,11-15,18,25-29H2,1-10H3,(H,52,66)(H,53,62)(H,54,67)(H,55,63)(H,56,64)(H,57,65)/b17-16-,24-21-/t35-,37+,38+,39+,40+,44+,45+,46+/m1/s1 3D Structure for NP0011367 (Thalassospiramide A4) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C51H81N7O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 984.2460 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 983.59432 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3Z)-N-[(1S)-1-{[(1S)-1-{[(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}-3-methylbutyl]dec-3-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3Z)-N-[(1S)-1-{[(1S)-1-{[(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}-3-methylbutyl]dec-3-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCC\C=C/CC(=O)N[C@@H](CC(C)C)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/C51H81N7O12/c1-11-12-13-14-15-16-17-18-41(62)53-37(25-30(2)3)47(65)57-45(32(6)7)49(67)54-38(28-59)40(61)27-43(64)56-44(31(4)5)48(66)52-35-21-24-42(63)55-46(33(8)9)50(68)58(10)39(51(69)70-29-35)26-34-19-22-36(60)23-20-34/h16-17,19-24,30-33,35,37-40,44-46,59-61H,11-15,18,25-29H2,1-10H3,(H,52,66)(H,53,62)(H,54,67)(H,55,63)(H,56,64)(H,57,65)/b17-16-,24-21-/t35-,37+,38+,39+,40+,44+,45+,46+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LCUIMXBTIQXBRX-ZNSNTVQASA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
