Showing NP-Card for Thalassospiramide A3 (NP0011366)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:05:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:08:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011366 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Thalassospiramide A3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Thalassospiramide A3 is found in Thalassospira sp. CNJ-328. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011366 (Thalassospiramide A3)
Mrv1652307012121533D
155157 0 0 0 0 999 V2000
16.1082 3.2863 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0080 2.2682 0.7011 C 0 0 2 0 0 0 0 0 0 0 0 0
16.3873 1.1148 1.4101 C 0 0 1 0 0 0 0 0 0 0 0 0
15.5354 0.2015 0.6232 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3121 0.7330 -0.0126 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5793 -0.3690 -0.7841 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1535 -1.4902 0.1167 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4463 -2.5326 -0.6862 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1985 -2.0276 -1.3367 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1525 -1.5940 -0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3095 -1.7572 0.8304 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9665 -0.9947 -0.8702 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8948 -0.5862 0.0285 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8275 0.9425 0.1621 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0355 1.5609 0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0058 1.9763 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1488 2.5966 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3559 2.8203 1.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5113 3.4506 2.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3819 2.3995 2.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2544 1.7872 2.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5755 -0.9678 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5318 -1.4674 -1.6710 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4026 -0.7644 0.2411 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0870 -1.1123 -0.2872 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0285 -0.1718 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9812 0.3111 1.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0389 0.2298 -0.8128 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9489 1.1435 -0.5525 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3705 2.4925 -1.1494 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3257 3.4044 -0.8950 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2772 0.7104 -1.2663 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1217 0.5551 -2.6224 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0656 -0.3840 -0.6330 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.0863 -0.2333 -2.7407 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2802 -1.4156 -1.0547 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3587 -2.1557 -0.5444 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6502 -1.3863 -0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6973 -0.7427 -1.7950 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6790 -1.3430 0.1867 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9380 -0.5974 -0.0268 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2035 -0.6897 -1.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0371 -1.6092 -1.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7653 -2.5817 -1.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5395 -3.8364 -1.3989 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7296 -2.2960 -0.1648 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.9404 -1.5100 -0.3882 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.0825 -2.4209 -0.8452 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.4031 -3.4757 0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7299 -3.0927 -2.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2890 -0.8494 0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9192 -1.5244 1.7437 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.9139 0.5081 1.1555 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.5030 1.1886 2.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9394 1.1997 0.3186 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.5315 2.0947 -0.7019 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.3596 3.1976 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7039 3.0042 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5036 4.0443 0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9683 5.2937 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7420 6.3816 0.9657 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6280 5.5240 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8410 4.4555 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8644 1.7968 1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0777 2.9315 1.7085 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6385 1.2139 1.3445 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7037 0.8146 0.4103 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0827 -2.6258 0.8417 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8843 -1.4875 1.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9678 -3.6996 1.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8298 -2.5345 0.2262 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5052 -3.0249 -0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0369 -2.6611 1.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5791 4.3068 0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0499 3.2678 -1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1344 3.3561 0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7057 2.7728 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6586 1.8376 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2218 0.4878 1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7957 1.4983 2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1420 -0.2921 -0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2755 -0.6666 1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5079 1.5739 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6336 1.1304 0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3017 -0.7532 -1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7417 0.0628 -1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0577 -1.9704 0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5447 -1.1452 0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1484 -2.9269 -1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2509 -3.4098 -0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4086 -1.2411 -2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8117 -2.8867 -1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8492 -0.8371 -1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0366 -0.9513 1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9439 1.1700 0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6122 1.2905 -0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8492 1.8020 -1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8591 2.8917 -0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3436 2.9521 2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5322 2.5688 3.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4662 1.4396 2.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4788 -0.3516 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1276 -1.2256 -1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0754 -0.1493 -1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7490 1.2801 0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4359 2.4007 -2.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2767 2.8372 -0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0260 3.2401 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0179 1.6403 -1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1226 1.3907 -3.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5287 0.0221 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5071 -1.2939 -0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9164 -1.4042 -2.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4942 -3.0968 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6227 -1.8591 1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7470 -1.1331 0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7279 0.0097 -2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1671 -1.6384 -3.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5176 -2.7080 0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7878 -0.8109 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0052 -1.8315 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2662 -3.2094 0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5101 -3.7718 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7112 -4.3970 -0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6565 -3.1167 -2.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9951 -2.4967 -2.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4226 -4.1508 -2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2205 2.2587 2.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6098 1.1600 2.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0950 0.7129 3.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4435 0.3678 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6763 2.4449 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1656 1.5125 -1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1020 2.0047 -0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5419 3.8820 0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3607 7.2902 1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1902 6.5062 0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7925 4.6476 -0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6934 0.9008 0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5540 1.5023 -0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0268 -3.1219 0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7825 -1.2978 2.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6344 -0.5813 1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0132 -1.7214 2.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8035 -4.0057 0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3890 -3.3970 2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3945 -4.6682 1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6177 -3.1743 -0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7123 -3.0720 0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1927 -2.4019 -1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6086 -4.0729 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0402 -2.8368 2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4245 -1.7396 2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6916 -3.5233 1.9820 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 1 0 0 0 0
8 9 1 0 0 0 0
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10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
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15 16 2 0 0 0 0
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24 25 1 0 0 0 0
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45 47 1 0 0 0 0
47 48 1 0 0 0 0
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49 50 1 0 0 0 0
49 51 1 0 0 0 0
48 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 2 0 0 0 0
56 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
38 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
25 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
21 15 1 0 0 0 0
68 42 1 0 0 0 0
64 58 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
2 78 1 0 0 0 0
2 79 1 0 0 0 0
3 80 1 0 0 0 0
3 81 1 0 0 0 0
4 82 1 0 0 0 0
4 83 1 0 0 0 0
5 84 1 0 0 0 0
5 85 1 0 0 0 0
6 86 1 0 0 0 0
6 87 1 0 0 0 0
7 88 1 0 0 0 0
7 89 1 0 0 0 0
8 90 1 0 0 0 0
8 91 1 0 0 0 0
9 92 1 0 0 0 0
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12 94 1 0 0 0 0
13 95 1 1 0 0 0
14 96 1 0 0 0 0
14 97 1 0 0 0 0
16 98 1 0 0 0 0
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19100 1 0 0 0 0
20101 1 0 0 0 0
21102 1 0 0 0 0
24103 1 0 0 0 0
25104 1 6 0 0 0
28105 1 0 0 0 0
29106 1 1 0 0 0
30107 1 0 0 0 0
30108 1 0 0 0 0
31109 1 0 0 0 0
32110 1 6 0 0 0
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38115 1 6 0 0 0
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74154 1 0 0 0 0
74155 1 0 0 0 0
M END
3D MOL for NP0011366 (Thalassospiramide A3)
RDKit 3D
155157 0 0 0 0 0 0 0 0999 V2000
16.1082 3.2863 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0080 2.2682 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3873 1.1148 1.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5354 0.2015 0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3121 0.7330 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5793 -0.3690 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1535 -1.4902 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4463 -2.5326 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1985 -2.0276 -1.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1525 -1.5940 -0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3095 -1.7572 0.8304 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9665 -0.9947 -0.8702 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8948 -0.5862 0.0285 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8275 0.9425 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0355 1.5609 0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0058 1.9763 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1488 2.5966 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3559 2.8203 1.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5113 3.4506 2.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3819 2.3995 2.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2544 1.7872 2.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5755 -0.9678 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5318 -1.4674 -1.6710 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4026 -0.7644 0.2411 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0870 -1.1123 -0.2872 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0285 -0.1718 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9812 0.3111 1.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0389 0.2298 -0.8128 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9489 1.1435 -0.5525 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3705 2.4925 -1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3257 3.4044 -0.8950 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2424 -0.7020 -1.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.9380 -0.5974 -0.0268 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2035 -0.6897 -1.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0371 -1.6092 -1.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.7296 -2.2960 -0.1648 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.9404 -1.5100 -0.3882 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.0825 -2.4209 -0.8452 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.4031 -3.4757 0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7299 -3.0927 -2.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2890 -0.8494 0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9192 -1.5244 1.7437 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.9139 0.5081 1.1555 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.5030 1.1886 2.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9394 1.1997 0.3186 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.5315 2.0947 -0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
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-13.7039 3.0042 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5036 4.0443 0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
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74154 1 0
74155 1 0
M END
3D SDF for NP0011366 (Thalassospiramide A3)
Mrv1652307012121533D
155157 0 0 0 0 999 V2000
16.1082 3.2863 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0080 2.2682 0.7011 C 0 0 2 0 0 0 0 0 0 0 0 0
16.3873 1.1148 1.4101 C 0 0 1 0 0 0 0 0 0 0 0 0
15.5354 0.2015 0.6232 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3121 0.7330 -0.0126 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5793 -0.3690 -0.7841 C 0 0 2 0 0 0 0 0 0 0 0 0
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12.4463 -2.5326 -0.6862 C 0 0 1 0 0 0 0 0 0 0 0 0
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7.8275 0.9425 0.1621 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0355 1.5609 0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0058 1.9763 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1488 2.5966 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3559 2.8203 1.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5113 3.4506 2.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
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16.5791 4.3068 0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.3436 2.9521 2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5322 2.5688 3.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
13 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
29 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 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 2 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 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 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 2 0 0 0 0
56 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
38 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
25 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
21 15 1 0 0 0 0
68 42 1 0 0 0 0
64 58 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
2 78 1 0 0 0 0
2 79 1 0 0 0 0
3 80 1 0 0 0 0
3 81 1 0 0 0 0
4 82 1 0 0 0 0
4 83 1 0 0 0 0
5 84 1 0 0 0 0
5 85 1 0 0 0 0
6 86 1 0 0 0 0
6 87 1 0 0 0 0
7 88 1 0 0 0 0
7 89 1 0 0 0 0
8 90 1 0 0 0 0
8 91 1 0 0 0 0
9 92 1 0 0 0 0
9 93 1 0 0 0 0
12 94 1 0 0 0 0
13 95 1 1 0 0 0
14 96 1 0 0 0 0
14 97 1 0 0 0 0
16 98 1 0 0 0 0
17 99 1 0 0 0 0
19100 1 0 0 0 0
20101 1 0 0 0 0
21102 1 0 0 0 0
24103 1 0 0 0 0
25104 1 6 0 0 0
28105 1 0 0 0 0
29106 1 1 0 0 0
30107 1 0 0 0 0
30108 1 0 0 0 0
31109 1 0 0 0 0
32110 1 6 0 0 0
33111 1 0 0 0 0
34112 1 0 0 0 0
34113 1 0 0 0 0
37114 1 0 0 0 0
38115 1 6 0 0 0
41116 1 0 0 0 0
42117 1 1 0 0 0
43118 1 0 0 0 0
44119 1 0 0 0 0
47120 1 0 0 0 0
48121 1 6 0 0 0
49122 1 6 0 0 0
50123 1 0 0 0 0
50124 1 0 0 0 0
50125 1 0 0 0 0
51126 1 0 0 0 0
51127 1 0 0 0 0
51128 1 0 0 0 0
55129 1 0 0 0 0
55130 1 0 0 0 0
55131 1 0 0 0 0
56132 1 6 0 0 0
57133 1 0 0 0 0
57134 1 0 0 0 0
59135 1 0 0 0 0
60136 1 0 0 0 0
62137 1 0 0 0 0
63138 1 0 0 0 0
64139 1 0 0 0 0
68140 1 0 0 0 0
68141 1 0 0 0 0
69142 1 6 0 0 0
70143 1 0 0 0 0
70144 1 0 0 0 0
70145 1 0 0 0 0
71146 1 0 0 0 0
71147 1 0 0 0 0
71148 1 0 0 0 0
72149 1 6 0 0 0
73150 1 0 0 0 0
73151 1 0 0 0 0
73152 1 0 0 0 0
74153 1 0 0 0 0
74154 1 0 0 0 0
74155 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011366
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])\C([H])=C([H])/C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC1([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([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])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H81N7O13/c1-9-10-11-12-13-14-15-16-44(66)56-40(27-35-17-22-38(63)23-18-35)50(69)60-48(33(4)5)52(71)57-41(30-62)43(65)29-46(68)59-47(32(2)3)51(70)55-37-21-26-45(67)58-49(34(6)7)53(72)61(8)42(54(73)74-31-37)28-36-19-24-39(64)25-20-36/h17-26,32-34,37,40-43,47-49,62-65H,9-16,27-31H2,1-8H3,(H,55,70)(H,56,66)(H,57,71)(H,58,67)(H,59,68)(H,60,69)/b26-21-/t37-,40+,41+,42+,43+,47+,48+,49+/m1/s1
> <INCHI_KEY>
FHLFFCATPDCXHT-HSBSVTLUSA-N
> <FORMULA>
C54H81N7O13
> <MOLECULAR_WEIGHT>
1036.278
> <EXACT_MASS>
1035.589235696
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
155
> <JCHEM_AVERAGE_POLARIZABILITY>
114.80331661005881
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
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-(4-hydroxyphenyl)ethyl]decanamide
> <ALOGPS_LOGP>
3.99
> <JCHEM_LOGP>
3.977577069333332
> <ALOGPS_LOGS>
-5.07
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.800601198488888
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.201084420290012
> <JCHEM_PKA_STRONGEST_BASIC>
-5.958331586649238
> <JCHEM_POLAR_SURFACE_AREA>
302.13
> <JCHEM_REFRACTIVITY>
276.14330000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
27
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.83e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
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-(4-hydroxyphenyl)ethyl]decanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011366 (Thalassospiramide A3)
RDKit 3D
155157 0 0 0 0 0 0 0 0999 V2000
16.1082 3.2863 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0080 2.2682 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3873 1.1148 1.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5354 0.2015 0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3121 0.7330 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5793 -0.3690 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1535 -1.4902 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4463 -2.5326 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1985 -2.0276 -1.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1525 -1.5940 -0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3095 -1.7572 0.8304 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9665 -0.9947 -0.8702 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8948 -0.5862 0.0285 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8275 0.9425 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0355 1.5609 0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0058 1.9763 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1488 2.5966 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3559 2.8203 1.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5113 3.4506 2.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3819 2.3995 2.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2544 1.7872 2.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5755 -0.9678 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5318 -1.4674 -1.6710 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4026 -0.7644 0.2411 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0870 -1.1123 -0.2872 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0285 -0.1718 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9812 0.3111 1.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0389 0.2298 -0.8128 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9489 1.1435 -0.5525 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3705 2.4925 -1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3257 3.4044 -0.8950 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2772 0.7104 -1.2663 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1217 0.5551 -2.6224 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0656 -0.3840 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2424 -0.7020 -1.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0863 -0.2333 -2.7407 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2802 -1.4156 -1.0547 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3587 -2.1557 -0.5444 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6502 -1.3863 -0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6973 -0.7427 -1.7950 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6790 -1.3430 0.1867 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9380 -0.5974 -0.0268 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2035 -0.6897 -1.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0371 -1.6092 -1.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7653 -2.5817 -1.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5395 -3.8364 -1.3989 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7296 -2.2960 -0.1648 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.9404 -1.5100 -0.3882 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.0825 -2.4209 -0.8452 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.4031 -3.4757 0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7299 -3.0927 -2.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2890 -0.8494 0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9192 -1.5244 1.7437 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.9139 0.5081 1.1555 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.5030 1.1886 2.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9394 1.1997 0.3186 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.5315 2.0947 -0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3596 3.1976 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7039 3.0042 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5036 4.0443 0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9683 5.2937 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7420 6.3816 0.9657 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6280 5.5240 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8410 4.4555 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8644 1.7968 1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0777 2.9315 1.7085 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6385 1.2139 1.3445 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7037 0.8146 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0827 -2.6258 0.8417 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8843 -1.4875 1.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9678 -3.6996 1.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8298 -2.5345 0.2262 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5052 -3.0249 -0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0369 -2.6611 1.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5791 4.3068 0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0499 3.2678 -1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1344 3.3561 0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7057 2.7728 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6586 1.8376 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2218 0.4878 1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7957 1.4983 2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1420 -0.2921 -0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2755 -0.6666 1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5079 1.5739 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6336 1.1304 0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3017 -0.7532 -1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7417 0.0628 -1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0577 -1.9704 0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5447 -1.1452 0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1484 -2.9269 -1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2509 -3.4098 -0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4086 -1.2411 -2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8117 -2.8867 -1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8492 -0.8371 -1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0366 -0.9513 1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9439 1.1700 0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6122 1.2905 -0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8492 1.8020 -1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8591 2.8917 -0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3436 2.9521 2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5322 2.5688 3.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4662 1.4396 2.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4788 -0.3516 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1276 -1.2256 -1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0754 -0.1493 -1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7490 1.2801 0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4359 2.4007 -2.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2767 2.8372 -0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0260 3.2401 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0179 1.6403 -1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1226 1.3907 -3.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5287 0.0221 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5071 -1.2939 -0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9164 -1.4042 -2.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4942 -3.0968 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6227 -1.8591 1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7470 -1.1331 0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7279 0.0097 -2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1671 -1.6384 -3.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5176 -2.7080 0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7878 -0.8109 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0052 -1.8315 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
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-13.7112 -4.3970 -0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.9951 -2.4967 -2.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4226 -4.1508 -2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2205 2.2587 2.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6098 1.1600 2.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0950 0.7129 3.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4435 0.3678 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6763 2.4449 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1656 1.5125 -1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1020 2.0047 -0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5419 3.8820 0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3607 7.2902 1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1902 6.5062 0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7925 4.6476 -0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0268 -3.1219 0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.6177 -3.1743 -0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7123 -3.0720 0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1927 -2.4019 -1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6086 -4.0729 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0402 -2.8368 2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4245 -1.7396 2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6916 -3.5233 1.9820 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 1 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 2 0
16 17 1 0
17 18 2 0
18 19 1 0
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13 95 1 1
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19100 1 0
20101 1 0
21102 1 0
24103 1 0
25104 1 6
28105 1 0
29106 1 1
30107 1 0
30108 1 0
31109 1 0
32110 1 6
33111 1 0
34112 1 0
34113 1 0
37114 1 0
38115 1 6
41116 1 0
42117 1 1
43118 1 0
44119 1 0
47120 1 0
48121 1 6
49122 1 6
50123 1 0
50124 1 0
50125 1 0
51126 1 0
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51128 1 0
55129 1 0
55130 1 0
55131 1 0
56132 1 6
57133 1 0
57134 1 0
59135 1 0
60136 1 0
62137 1 0
63138 1 0
64139 1 0
68140 1 0
68141 1 0
69142 1 6
70143 1 0
70144 1 0
70145 1 0
71146 1 0
71147 1 0
71148 1 0
72149 1 6
73150 1 0
73151 1 0
73152 1 0
74153 1 0
74154 1 0
74155 1 0
M END
PDB for NP0011366 (Thalassospiramide A3)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 16.108 3.286 0.117 0.00 0.00 C+0 HETATM 2 C UNK 0 17.008 2.268 0.701 0.00 0.00 C+0 HETATM 3 C UNK 0 16.387 1.115 1.410 0.00 0.00 C+0 HETATM 4 C UNK 0 15.535 0.202 0.623 0.00 0.00 C+0 HETATM 5 C UNK 0 14.312 0.733 -0.013 0.00 0.00 C+0 HETATM 6 C UNK 0 13.579 -0.369 -0.784 0.00 0.00 C+0 HETATM 7 C UNK 0 13.153 -1.490 0.117 0.00 0.00 C+0 HETATM 8 C UNK 0 12.446 -2.533 -0.686 0.00 0.00 C+0 HETATM 9 C UNK 0 11.198 -2.028 -1.337 0.00 0.00 C+0 HETATM 10 C UNK 0 10.152 -1.594 -0.386 0.00 0.00 C+0 HETATM 11 O UNK 0 10.309 -1.757 0.830 0.00 0.00 O+0 HETATM 12 N UNK 0 8.966 -0.995 -0.870 0.00 0.00 N+0 HETATM 13 C UNK 0 7.895 -0.586 0.029 0.00 0.00 C+0 HETATM 14 C UNK 0 7.827 0.943 0.162 0.00 0.00 C+0 HETATM 15 C UNK 0 9.036 1.561 0.694 0.00 0.00 C+0 HETATM 16 C UNK 0 10.006 1.976 -0.200 0.00 0.00 C+0 HETATM 17 C UNK 0 11.149 2.597 0.243 0.00 0.00 C+0 HETATM 18 C UNK 0 11.356 2.820 1.595 0.00 0.00 C+0 HETATM 19 O UNK 0 12.511 3.451 2.007 0.00 0.00 O+0 HETATM 20 C UNK 0 10.382 2.400 2.479 0.00 0.00 C+0 HETATM 21 C UNK 0 9.254 1.787 2.035 0.00 0.00 C+0 HETATM 22 C UNK 0 6.575 -0.968 -0.525 0.00 0.00 C+0 HETATM 23 O UNK 0 6.532 -1.467 -1.671 0.00 0.00 O+0 HETATM 24 N UNK 0 5.403 -0.764 0.241 0.00 0.00 N+0 HETATM 25 C UNK 0 4.087 -1.112 -0.287 0.00 0.00 C+0 HETATM 26 C UNK 0 3.029 -0.172 0.103 0.00 0.00 C+0 HETATM 27 O UNK 0 2.981 0.311 1.282 0.00 0.00 O+0 HETATM 28 N UNK 0 2.039 0.230 -0.813 0.00 0.00 N+0 HETATM 29 C UNK 0 0.949 1.143 -0.553 0.00 0.00 C+0 HETATM 30 C UNK 0 1.371 2.493 -1.149 0.00 0.00 C+0 HETATM 31 O UNK 0 0.326 3.404 -0.895 0.00 0.00 O+0 HETATM 32 C UNK 0 -0.277 0.710 -1.266 0.00 0.00 C+0 HETATM 33 O UNK 0 -0.122 0.555 -2.622 0.00 0.00 O+0 HETATM 34 C UNK 0 -1.066 -0.384 -0.633 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.242 -0.702 -1.551 0.00 0.00 C+0 HETATM 36 O UNK 0 -2.086 -0.233 -2.741 0.00 0.00 O+0 HETATM 37 N UNK 0 -3.280 -1.416 -1.055 0.00 0.00 N+0 HETATM 38 C UNK 0 -4.359 -2.156 -0.544 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.650 -1.386 -0.697 0.00 0.00 C+0 HETATM 40 O UNK 0 -5.697 -0.743 -1.795 0.00 0.00 O+0 HETATM 41 N UNK 0 -6.679 -1.343 0.187 0.00 0.00 N+0 HETATM 42 C UNK 0 -7.938 -0.597 -0.027 0.00 0.00 C+0 HETATM 43 C UNK 0 -8.204 -0.690 -1.514 0.00 0.00 C+0 HETATM 44 C UNK 0 -9.037 -1.609 -1.960 0.00 0.00 C+0 HETATM 45 C UNK 0 -9.765 -2.582 -1.176 0.00 0.00 C+0 HETATM 46 O UNK 0 -9.540 -3.836 -1.399 0.00 0.00 O+0 HETATM 47 N UNK 0 -10.730 -2.296 -0.165 0.00 0.00 N+0 HETATM 48 C UNK 0 -11.940 -1.510 -0.388 0.00 0.00 C+0 HETATM 49 C UNK 0 -13.082 -2.421 -0.845 0.00 0.00 C+0 HETATM 50 C UNK 0 -13.403 -3.476 0.173 0.00 0.00 C+0 HETATM 51 C UNK 0 -12.730 -3.093 -2.147 0.00 0.00 C+0 HETATM 52 C UNK 0 -12.289 -0.849 0.897 0.00 0.00 C+0 HETATM 53 O UNK 0 -12.919 -1.524 1.744 0.00 0.00 O+0 HETATM 54 N UNK 0 -11.914 0.508 1.155 0.00 0.00 N+0 HETATM 55 C UNK 0 -12.503 1.189 2.271 0.00 0.00 C+0 HETATM 56 C UNK 0 -10.939 1.200 0.319 0.00 0.00 C+0 HETATM 57 C UNK 0 -11.531 2.095 -0.702 0.00 0.00 C+0 HETATM 58 C UNK 0 -12.360 3.198 -0.251 0.00 0.00 C+0 HETATM 59 C UNK 0 -13.704 3.004 -0.014 0.00 0.00 C+0 HETATM 60 C UNK 0 -14.504 4.044 0.388 0.00 0.00 C+0 HETATM 61 C UNK 0 -13.968 5.294 0.560 0.00 0.00 C+0 HETATM 62 O UNK 0 -14.742 6.382 0.966 0.00 0.00 O+0 HETATM 63 C UNK 0 -12.628 5.524 0.332 0.00 0.00 C+0 HETATM 64 C UNK 0 -11.841 4.455 -0.074 0.00 0.00 C+0 HETATM 65 C UNK 0 -9.864 1.797 1.140 0.00 0.00 C+0 HETATM 66 O UNK 0 -10.078 2.932 1.708 0.00 0.00 O+0 HETATM 67 O UNK 0 -8.639 1.214 1.345 0.00 0.00 O+0 HETATM 68 C UNK 0 -7.704 0.815 0.410 0.00 0.00 C+0 HETATM 69 C UNK 0 -4.083 -2.626 0.842 0.00 0.00 C+0 HETATM 70 C UNK 0 -3.884 -1.488 1.810 0.00 0.00 C+0 HETATM 71 C UNK 0 -4.968 -3.700 1.366 0.00 0.00 C+0 HETATM 72 C UNK 0 3.830 -2.535 0.226 0.00 0.00 C+0 HETATM 73 C UNK 0 2.505 -3.025 -0.250 0.00 0.00 C+0 HETATM 74 C UNK 0 4.037 -2.661 1.711 0.00 0.00 C+0 HETATM 75 H UNK 0 16.579 4.307 0.335 0.00 0.00 H+0 HETATM 76 H UNK 0 16.050 3.268 -1.002 0.00 0.00 H+0 HETATM 77 H UNK 0 15.134 3.356 0.617 0.00 0.00 H+0 HETATM 78 H UNK 0 17.706 2.773 1.447 0.00 0.00 H+0 HETATM 79 H UNK 0 17.659 1.838 -0.110 0.00 0.00 H+0 HETATM 80 H UNK 0 17.222 0.488 1.857 0.00 0.00 H+0 HETATM 81 H UNK 0 15.796 1.498 2.311 0.00 0.00 H+0 HETATM 82 H UNK 0 16.142 -0.292 -0.186 0.00 0.00 H+0 HETATM 83 H UNK 0 15.275 -0.667 1.318 0.00 0.00 H+0 HETATM 84 H UNK 0 14.508 1.574 -0.711 0.00 0.00 H+0 HETATM 85 H UNK 0 13.634 1.130 0.765 0.00 0.00 H+0 HETATM 86 H UNK 0 14.302 -0.753 -1.556 0.00 0.00 H+0 HETATM 87 H UNK 0 12.742 0.063 -1.364 0.00 0.00 H+0 HETATM 88 H UNK 0 14.058 -1.970 0.572 0.00 0.00 H+0 HETATM 89 H UNK 0 12.545 -1.145 0.970 0.00 0.00 H+0 HETATM 90 H UNK 0 13.148 -2.927 -1.465 0.00 0.00 H+0 HETATM 91 H UNK 0 12.251 -3.410 -0.027 0.00 0.00 H+0 HETATM 92 H UNK 0 11.409 -1.241 -2.063 0.00 0.00 H+0 HETATM 93 H UNK 0 10.812 -2.887 -1.968 0.00 0.00 H+0 HETATM 94 H UNK 0 8.849 -0.837 -1.886 0.00 0.00 H+0 HETATM 95 H UNK 0 8.037 -0.951 1.051 0.00 0.00 H+0 HETATM 96 H UNK 0 6.944 1.170 0.787 0.00 0.00 H+0 HETATM 97 H UNK 0 7.612 1.291 -0.885 0.00 0.00 H+0 HETATM 98 H UNK 0 9.849 1.802 -1.264 0.00 0.00 H+0 HETATM 99 H UNK 0 11.859 2.892 -0.525 0.00 0.00 H+0 HETATM 100 H UNK 0 13.344 2.952 2.237 0.00 0.00 H+0 HETATM 101 H UNK 0 10.532 2.569 3.545 0.00 0.00 H+0 HETATM 102 H UNK 0 8.466 1.440 2.714 0.00 0.00 H+0 HETATM 103 H UNK 0 5.479 -0.352 1.188 0.00 0.00 H+0 HETATM 104 H UNK 0 4.128 -1.226 -1.393 0.00 0.00 H+0 HETATM 105 H UNK 0 2.075 -0.149 -1.793 0.00 0.00 H+0 HETATM 106 H UNK 0 0.749 1.280 0.525 0.00 0.00 H+0 HETATM 107 H UNK 0 1.436 2.401 -2.234 0.00 0.00 H+0 HETATM 108 H UNK 0 2.277 2.837 -0.638 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.026 3.240 0.034 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.018 1.640 -1.200 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.123 1.391 -3.136 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.529 0.022 0.312 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.507 -1.294 -0.386 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.916 -1.404 -2.269 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.494 -3.097 -1.193 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.623 -1.859 1.108 0.00 0.00 H+0 HETATM 117 H UNK 0 -8.747 -1.133 0.509 0.00 0.00 H+0 HETATM 118 H UNK 0 -7.728 0.010 -2.166 0.00 0.00 H+0 HETATM 119 H UNK 0 -9.167 -1.638 -3.059 0.00 0.00 H+0 HETATM 120 H UNK 0 -10.518 -2.708 0.797 0.00 0.00 H+0 HETATM 121 H UNK 0 -11.788 -0.811 -1.220 0.00 0.00 H+0 HETATM 122 H UNK 0 -14.005 -1.831 -0.994 0.00 0.00 H+0 HETATM 123 H UNK 0 -14.266 -3.209 0.817 0.00 0.00 H+0 HETATM 124 H UNK 0 -12.510 -3.772 0.792 0.00 0.00 H+0 HETATM 125 H UNK 0 -13.711 -4.397 -0.374 0.00 0.00 H+0 HETATM 126 H UNK 0 -13.656 -3.117 -2.776 0.00 0.00 H+0 HETATM 127 H UNK 0 -11.995 -2.497 -2.734 0.00 0.00 H+0 HETATM 128 H UNK 0 -12.423 -4.151 -2.006 0.00 0.00 H+0 HETATM 129 H UNK 0 -12.220 2.259 2.328 0.00 0.00 H+0 HETATM 130 H UNK 0 -13.610 1.160 2.305 0.00 0.00 H+0 HETATM 131 H UNK 0 -12.095 0.713 3.211 0.00 0.00 H+0 HETATM 132 H UNK 0 -10.444 0.368 -0.250 0.00 0.00 H+0 HETATM 133 H UNK 0 -10.676 2.445 -1.364 0.00 0.00 H+0 HETATM 134 H UNK 0 -12.166 1.513 -1.445 0.00 0.00 H+0 HETATM 135 H UNK 0 -14.102 2.005 -0.158 0.00 0.00 H+0 HETATM 136 H UNK 0 -15.542 3.882 0.565 0.00 0.00 H+0 HETATM 137 H UNK 0 -14.361 7.290 1.089 0.00 0.00 H+0 HETATM 138 H UNK 0 -12.190 6.506 0.462 0.00 0.00 H+0 HETATM 139 H UNK 0 -10.793 4.648 -0.254 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.693 0.901 0.947 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.554 1.502 -0.454 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.027 -3.122 0.809 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.782 -1.298 2.451 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.634 -0.581 1.205 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.013 -1.721 2.455 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.803 -4.006 0.738 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.389 -3.397 2.368 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.394 -4.668 1.566 0.00 0.00 H+0 HETATM 149 H UNK 0 4.618 -3.174 -0.251 0.00 0.00 H+0 HETATM 150 H UNK 0 1.712 -3.072 0.503 0.00 0.00 H+0 HETATM 151 H UNK 0 2.193 -2.402 -1.116 0.00 0.00 H+0 HETATM 152 H UNK 0 2.609 -4.073 -0.658 0.00 0.00 H+0 HETATM 153 H UNK 0 3.040 -2.837 2.202 0.00 0.00 H+0 HETATM 154 H UNK 0 4.425 -1.740 2.181 0.00 0.00 H+0 HETATM 155 H UNK 0 4.692 -3.523 1.982 0.00 0.00 H+0 CONECT 1 2 75 76 77 CONECT 2 1 3 78 79 CONECT 3 2 4 80 81 CONECT 4 3 5 82 83 CONECT 5 4 6 84 85 CONECT 6 5 7 86 87 CONECT 7 6 8 88 89 CONECT 8 7 9 90 91 CONECT 9 8 10 92 93 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 94 CONECT 13 12 14 22 95 CONECT 14 13 15 96 97 CONECT 15 14 16 21 CONECT 16 15 17 98 CONECT 17 16 18 99 CONECT 18 17 19 20 CONECT 19 18 100 CONECT 20 18 21 101 CONECT 21 20 15 102 CONECT 22 13 23 24 CONECT 23 22 CONECT 24 22 25 103 CONECT 25 24 26 72 104 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 105 CONECT 29 28 30 32 106 CONECT 30 29 31 107 108 CONECT 31 30 109 CONECT 32 29 33 34 110 CONECT 33 32 111 CONECT 34 32 35 112 113 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 114 CONECT 38 37 39 69 115 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 116 CONECT 42 41 43 68 117 CONECT 43 42 44 118 CONECT 44 43 45 119 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 120 CONECT 48 47 49 52 121 CONECT 49 48 50 51 122 CONECT 50 49 123 124 125 CONECT 51 49 126 127 128 CONECT 52 48 53 54 CONECT 53 52 CONECT 54 52 55 56 CONECT 55 54 129 130 131 CONECT 56 54 57 65 132 CONECT 57 56 58 133 134 CONECT 58 57 59 64 CONECT 59 58 60 135 CONECT 60 59 61 136 CONECT 61 60 62 63 CONECT 62 61 137 CONECT 63 61 64 138 CONECT 64 63 58 139 CONECT 65 56 66 67 CONECT 66 65 CONECT 67 65 68 CONECT 68 67 42 140 141 CONECT 69 38 70 71 142 CONECT 70 69 143 144 145 CONECT 71 69 146 147 148 CONECT 72 25 73 74 149 CONECT 73 72 150 151 152 CONECT 74 72 153 154 155 CONECT 75 1 CONECT 76 1 CONECT 77 1 CONECT 78 2 CONECT 79 2 CONECT 80 3 CONECT 81 3 CONECT 82 4 CONECT 83 4 CONECT 84 5 CONECT 85 5 CONECT 86 6 CONECT 87 6 CONECT 88 7 CONECT 89 7 CONECT 90 8 CONECT 91 8 CONECT 92 9 CONECT 93 9 CONECT 94 12 CONECT 95 13 CONECT 96 14 CONECT 97 14 CONECT 98 16 CONECT 99 17 CONECT 100 19 CONECT 101 20 CONECT 102 21 CONECT 103 24 CONECT 104 25 CONECT 105 28 CONECT 106 29 CONECT 107 30 CONECT 108 30 CONECT 109 31 CONECT 110 32 CONECT 111 33 CONECT 112 34 CONECT 113 34 CONECT 114 37 CONECT 115 38 CONECT 116 41 CONECT 117 42 CONECT 118 43 CONECT 119 44 CONECT 120 47 CONECT 121 48 CONECT 122 49 CONECT 123 50 CONECT 124 50 CONECT 125 50 CONECT 126 51 CONECT 127 51 CONECT 128 51 CONECT 129 55 CONECT 130 55 CONECT 131 55 CONECT 132 56 CONECT 133 57 CONECT 134 57 CONECT 135 59 CONECT 136 60 CONECT 137 62 CONECT 138 63 CONECT 139 64 CONECT 140 68 CONECT 141 68 CONECT 142 69 CONECT 143 70 CONECT 144 70 CONECT 145 70 CONECT 146 71 CONECT 147 71 CONECT 148 71 CONECT 149 72 CONECT 150 73 CONECT 151 73 CONECT 152 73 CONECT 153 74 CONECT 154 74 CONECT 155 74 MASTER 0 0 0 0 0 0 0 0 155 0 314 0 END SMILES for NP0011366 (Thalassospiramide A3)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])\C([H])=C([H])/C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC1([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([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])[H] INCHI for NP0011366 (Thalassospiramide A3)InChI=1S/C54H81N7O13/c1-9-10-11-12-13-14-15-16-44(66)56-40(27-35-17-22-38(63)23-18-35)50(69)60-48(33(4)5)52(71)57-41(30-62)43(65)29-46(68)59-47(32(2)3)51(70)55-37-21-26-45(67)58-49(34(6)7)53(72)61(8)42(54(73)74-31-37)28-36-19-24-39(64)25-20-36/h17-26,32-34,37,40-43,47-49,62-65H,9-16,27-31H2,1-8H3,(H,55,70)(H,56,66)(H,57,71)(H,58,67)(H,59,68)(H,60,69)/b26-21-/t37-,40+,41+,42+,43+,47+,48+,49+/m1/s1 3D Structure for NP0011366 (Thalassospiramide A3) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H81N7O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1036.2780 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1035.58924 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 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-(4-hydroxyphenyl)ethyl]decanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 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-(4-hydroxyphenyl)ethyl]decanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCC(=O)N[C@@H](CC1=CC=C(O)C=C1)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/C54H81N7O13/c1-9-10-11-12-13-14-15-16-44(66)56-40(27-35-17-22-38(63)23-18-35)50(69)60-48(33(4)5)52(71)57-41(30-62)43(65)29-46(68)59-47(32(2)3)51(70)55-37-21-26-45(67)58-49(34(6)7)53(72)61(8)42(54(73)74-31-37)28-36-19-24-39(64)25-20-36/h17-26,32-34,37,40-43,47-49,62-65H,9-16,27-31H2,1-8H3,(H,55,70)(H,56,66)(H,57,71)(H,58,67)(H,59,68)(H,60,69)/b26-21-/t37-,40+,41+,42+,43+,47+,48+,49+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FHLFFCATPDCXHT-HSBSVTLUSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
