Showing NP-Card for Thalassospiramide A1 (NP0011364)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:05:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:08:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011364 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Thalassospiramide A1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Thalassospiramide A1 is found in Thalassospira sp. CNJ-328. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011364 (Thalassospiramide A1)
Mrv1652307012121373D
153155 0 0 0 0 999 V2000
15.2656 4.0351 3.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0329 4.0215 2.8518 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2162 2.9686 1.7409 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4064 1.6640 2.4394 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6252 0.4917 1.5682 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5341 0.0696 0.6402 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0719 1.0123 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8390 1.4142 -0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7370 0.9684 0.3528 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6603 0.3188 -0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8362 0.2366 -1.6903 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4677 -0.1988 0.0792 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4402 -0.8050 -0.7724 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1885 -2.1956 -0.2388 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4221 -2.9801 -0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7301 -3.7218 -1.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8949 -4.4838 -1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7524 -4.5006 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9303 -5.2746 -0.4128 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4539 -3.7628 0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2833 -3.0009 0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1951 0.0096 -0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9372 0.4977 0.4870 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3287 0.2368 -1.7436 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1400 1.0221 -1.5186 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9869 0.5909 -2.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1713 0.3637 -3.5388 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7267 0.4391 -1.7470 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5449 0.0379 -2.5721 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5954 -1.4879 -2.5063 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8975 -1.8115 -2.9887 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6000 0.6747 -1.9230 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2719 2.1306 -1.8777 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0010 0.6094 -2.2413 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.4689 -1.5642 -3.0614 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2796 -2.0082 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3526 -1.9312 0.9942 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5893 -2.2607 0.5759 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8136 -2.4499 2.0252 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8217 -3.4294 2.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8823 -3.4224 2.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3139 -2.3868 3.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0913 -2.6079 5.1280 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9604 -1.1476 3.5161 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.1803 -0.8963 2.8663 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0967 -0.0364 3.7635 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.4072 0.2712 3.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4241 1.1613 4.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2077 -0.4263 1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4257 -0.3991 0.9541 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2416 -0.0021 0.5762 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.2679 -0.7723 -0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2676 1.0257 0.6266 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8079 2.4411 0.6901 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.6511 2.8199 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1145 3.3416 -1.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8917 3.7407 -2.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2551 3.6075 -2.6011 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0715 3.9982 -3.6703 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7939 3.0853 -1.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0396 2.6861 -0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1717 0.8678 1.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9414 1.9678 2.2955 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4883 -0.2074 1.8816 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8545 -1.0997 2.6360 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4538 -3.1940 -1.8505 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1976 -3.7439 -1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7018 -3.2684 -3.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4177 2.4864 -1.9688 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1463 3.2553 -1.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7766 2.5400 -3.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3480 5.0875 4.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2207 3.3051 4.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2080 3.8767 3.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7870 5.0007 2.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1933 3.6359 3.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4017 3.0197 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1536 3.2336 1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4466 1.4809 3.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1733 1.7394 3.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5762 0.6144 0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9064 -0.3789 2.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9269 -0.8408 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7424 -0.3855 1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8417 1.4127 -1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6377 2.1420 -1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2421 1.8843 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9516 0.3171 1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3018 -0.1589 1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7807 -0.8689 -1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8211 -2.1535 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3780 -2.6896 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0851 -3.7361 -2.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1513 -5.0727 -2.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7900 -4.8711 -0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1208 -3.7751 1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0398 -2.4212 1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5683 -0.1595 -2.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9553 1.1155 -0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6045 0.6068 -0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7153 0.3049 -3.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4971 -1.9014 -1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0587 -1.9200 -3.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8866 -2.7459 -3.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4899 0.4657 -0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0156 2.4494 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2519 1.1594 -3.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5536 1.2987 -1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0604 0.0669 -0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7233 -1.5695 -1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3956 -2.3189 -0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7649 -2.8451 2.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6918 -4.3638 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5418 -4.3659 2.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4222 -0.2937 3.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8365 -1.8587 2.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3702 -0.6680 4.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0989 0.5770 3.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4266 1.1077 2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8894 -0.6613 2.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6048 1.5906 3.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1196 1.0196 5.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2134 1.9661 4.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5944 -1.6329 -0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8537 -0.1449 -1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2952 -1.0054 -1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6688 1.0447 -0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9732 3.1721 0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4439 2.5622 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0344 3.4693 -1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4775 4.1478 -3.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0671 3.8883 -3.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8903 2.9971 -1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5214 2.2832 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7755 -0.7717 2.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2785 -1.2199 3.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2782 -3.9062 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4158 -4.5467 -0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4962 -3.0368 -0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6365 -4.2023 -2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8217 -3.7113 -3.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6248 -3.8797 -3.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9331 -2.2651 -3.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2034 2.9368 -1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3678 4.3543 -1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7153 2.9350 -0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4563 3.0409 -2.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1909 1.5479 -3.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9273 2.8371 -4.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5978 3.2647 -3.5635 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
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7 8 2 0 0 0 0
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10 12 1 0 0 0 0
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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
8 89 1 0 0 0 0
9 90 1 0 0 0 0
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12 92 1 0 0 0 0
13 93 1 6 0 0 0
14 94 1 0 0 0 0
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21100 1 0 0 0 0
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M END
3D MOL for NP0011364 (Thalassospiramide A1)
RDKit 3D
153155 0 0 0 0 0 0 0 0999 V2000
15.2656 4.0351 3.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0329 4.0215 2.8518 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2162 2.9686 1.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4064 1.6640 2.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6252 0.4917 1.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5341 0.0696 0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0719 1.0123 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8390 1.4142 -0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7370 0.9684 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6603 0.3188 -0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8362 0.2366 -1.6903 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4677 -0.1988 0.0792 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4402 -0.8050 -0.7724 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1885 -2.1956 -0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4221 -2.9801 -0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7301 -3.7218 -1.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8949 -4.4838 -1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7524 -4.5006 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9303 -5.2746 -0.4128 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4539 -3.7628 0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2833 -3.0009 0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1951 0.0096 -0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9372 0.4977 0.4870 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3287 0.2368 -1.7436 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1400 1.0221 -1.5186 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9869 0.5909 -2.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1713 0.3637 -3.5388 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7267 0.4391 -1.7470 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5449 0.0379 -2.5721 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5954 -1.4879 -2.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8975 -1.8115 -2.9887 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6000 0.6747 -1.9230 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2719 2.1306 -1.8777 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8136 -2.4499 2.0252 C 0 0 2 0 0 0 0 0 0 0 0 0
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-9.3139 -2.3868 3.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0913 -2.6079 5.1280 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9604 -1.1476 3.5161 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.1803 -0.8963 2.8663 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0967 -0.0364 3.7635 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.4072 0.2712 3.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4241 1.1613 4.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2077 -0.4263 1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4257 -0.3991 0.9541 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2416 -0.0021 0.5762 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.2679 -0.7723 -0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2676 1.0257 0.6266 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8079 2.4411 0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6511 2.8199 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
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-12.2551 3.6075 -2.6011 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0715 3.9982 -3.6703 O 0 0 0 0 0 0 0 0 0 0 0 0
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74153 1 0
M END
3D SDF for NP0011364 (Thalassospiramide A1)
Mrv1652307012121373D
153155 0 0 0 0 999 V2000
15.2656 4.0351 3.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0329 4.0215 2.8518 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2162 2.9686 1.7409 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4064 1.6640 2.4394 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6252 0.4917 1.5682 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5341 0.0696 0.6402 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0719 1.0123 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8390 1.4142 -0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7370 0.9684 0.3528 C 0 0 2 0 0 0 0 0 0 0 0 0
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9.8362 0.2366 -1.6903 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.4221 -2.9801 -0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1463 3.2553 -1.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7766 2.5400 -3.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3480 5.0875 4.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
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16.2080 3.8767 3.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.9516 0.3171 1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3018 -0.1589 1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.3780 -2.6896 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.1208 -3.7751 1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0398 -2.4212 1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5683 -0.1595 -2.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9553 1.1155 -0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6045 0.6068 -0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7153 0.3049 -3.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4971 -1.9014 -1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
8 89 1 0 0 0 0
9 90 1 0 0 0 0
9 91 1 0 0 0 0
12 92 1 0 0 0 0
13 93 1 6 0 0 0
14 94 1 0 0 0 0
14 95 1 0 0 0 0
16 96 1 0 0 0 0
17 97 1 0 0 0 0
19 98 1 0 0 0 0
20 99 1 0 0 0 0
21100 1 0 0 0 0
24101 1 0 0 0 0
25102 1 1 0 0 0
28103 1 0 0 0 0
29104 1 6 0 0 0
30105 1 0 0 0 0
30106 1 0 0 0 0
31107 1 0 0 0 0
32108 1 1 0 0 0
33109 1 0 0 0 0
34110 1 0 0 0 0
34111 1 0 0 0 0
37112 1 0 0 0 0
38113 1 6 0 0 0
41114 1 0 0 0 0
42115 1 1 0 0 0
43116 1 0 0 0 0
44117 1 0 0 0 0
47118 1 0 0 0 0
48119 1 6 0 0 0
49120 1 1 0 0 0
50121 1 0 0 0 0
50122 1 0 0 0 0
50123 1 0 0 0 0
51124 1 0 0 0 0
51125 1 0 0 0 0
51126 1 0 0 0 0
55127 1 0 0 0 0
55128 1 0 0 0 0
55129 1 0 0 0 0
56130 1 6 0 0 0
57131 1 0 0 0 0
57132 1 0 0 0 0
59133 1 0 0 0 0
60134 1 0 0 0 0
62135 1 0 0 0 0
63136 1 0 0 0 0
64137 1 0 0 0 0
68138 1 0 0 0 0
68139 1 0 0 0 0
69140 1 1 0 0 0
70141 1 0 0 0 0
70142 1 0 0 0 0
70143 1 0 0 0 0
71144 1 0 0 0 0
71145 1 0 0 0 0
71146 1 0 0 0 0
72147 1 1 0 0 0
73148 1 0 0 0 0
73149 1 0 0 0 0
73150 1 0 0 0 0
74151 1 0 0 0 0
74152 1 0 0 0 0
74153 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011364
> <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])=C(\[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/C54H79N7O13/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/h14-15,17-26,32-34,37,40-43,47-49,62-65H,9-13,16,27-31H2,1-8H3,(H,55,70)(H,56,66)(H,57,71)(H,58,67)(H,59,68)(H,60,69)/b15-14-,26-21-/t37-,40+,41+,42+,43+,47+,48+,49+/m1/s1
> <INCHI_KEY>
FKBKJZKHGZMVNM-GOQLVTKBSA-N
> <FORMULA>
C54H79N7O13
> <MOLECULAR_WEIGHT>
1034.262
> <EXACT_MASS>
1033.573585632
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
153
> <JCHEM_AVERAGE_POLARIZABILITY>
113.39062609767826
> <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-(4-hydroxyphenyl)ethyl]dec-3-enamide
> <ALOGPS_LOGP>
4.06
> <JCHEM_LOGP>
3.6156554126666656
> <ALOGPS_LOGS>
-5.16
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.800511850480088
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.2010454616366
> <JCHEM_PKA_STRONGEST_BASIC>
-5.95833158666951
> <JCHEM_POLAR_SURFACE_AREA>
302.13
> <JCHEM_REFRACTIVITY>
277.2599000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.18e-03 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-(4-hydroxyphenyl)ethyl]dec-3-enamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011364 (Thalassospiramide A1)
RDKit 3D
153155 0 0 0 0 0 0 0 0999 V2000
15.2656 4.0351 3.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0329 4.0215 2.8518 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2162 2.9686 1.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4064 1.6640 2.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6252 0.4917 1.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5341 0.0696 0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0719 1.0123 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8390 1.4142 -0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7370 0.9684 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6603 0.3188 -0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8362 0.2366 -1.6903 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4677 -0.1988 0.0792 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4402 -0.8050 -0.7724 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1885 -2.1956 -0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4221 -2.9801 -0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7301 -3.7218 -1.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8949 -4.4838 -1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7524 -4.5006 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9303 -5.2746 -0.4128 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4539 -3.7628 0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2833 -3.0009 0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1951 0.0096 -0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9372 0.4977 0.4870 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3287 0.2368 -1.7436 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1400 1.0221 -1.5186 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9869 0.5909 -2.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1713 0.3637 -3.5388 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7267 0.4391 -1.7470 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5449 0.0379 -2.5721 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5954 -1.4879 -2.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8975 -1.8115 -2.9887 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6000 0.6747 -1.9230 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2719 2.1306 -1.8777 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0010 0.6094 -2.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7860 -0.6280 -2.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4689 -1.5642 -3.0614 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9085 -0.7956 -1.4398 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8607 -1.8204 -1.2661 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2796 -2.0082 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3526 -1.9312 0.9942 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5893 -2.2607 0.5759 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8136 -2.4499 2.0252 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8217 -3.4294 2.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8823 -3.4224 2.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3139 -2.3868 3.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0913 -2.6079 5.1280 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9604 -1.1476 3.5161 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.1803 -0.8963 2.8663 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0967 -0.0364 3.7635 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.4072 0.2712 3.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4241 1.1613 4.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2077 -0.4263 1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4257 -0.3991 0.9541 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2416 -0.0021 0.5762 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.2679 -0.7723 -0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2676 1.0257 0.6266 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8079 2.4411 0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6511 2.8199 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1145 3.3416 -1.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8917 3.7407 -2.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2551 3.6075 -2.6011 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0715 3.9982 -3.6703 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7939 3.0853 -1.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0396 2.6861 -0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1717 0.8678 1.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9414 1.9678 2.2955 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4883 -0.2074 1.8816 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8545 -1.0997 2.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4538 -3.1940 -1.8505 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1976 -3.7439 -1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7018 -3.2684 -3.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4177 2.4864 -1.9688 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1463 3.2553 -1.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7766 2.5400 -3.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3480 5.0875 4.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2207 3.3051 4.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2080 3.8767 3.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7870 5.0007 2.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1933 3.6359 3.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4017 3.0197 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1536 3.2336 1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4466 1.4809 3.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1733 1.7394 3.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5762 0.6144 0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9064 -0.3789 2.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9269 -0.8408 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7424 -0.3855 1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8417 1.4127 -1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6377 2.1420 -1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2421 1.8843 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9516 0.3171 1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3018 -0.1589 1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7807 -0.8689 -1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8211 -2.1535 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3780 -2.6896 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0851 -3.7361 -2.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1513 -5.0727 -2.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7900 -4.8711 -0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1208 -3.7751 1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0398 -2.4212 1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5683 -0.1595 -2.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9553 1.1155 -0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6045 0.6068 -0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7153 0.3049 -3.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4971 -1.9014 -1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0587 -1.9200 -3.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8866 -2.7459 -3.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4899 0.4657 -0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0156 2.4494 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2519 1.1594 -3.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5536 1.2987 -1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0604 0.0669 -0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7233 -1.5695 -1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3956 -2.3189 -0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7649 -2.8451 2.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6918 -4.3638 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5418 -4.3659 2.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4222 -0.2937 3.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8365 -1.8587 2.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3702 -0.6680 4.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0989 0.5770 3.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4266 1.1077 2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8894 -0.6613 2.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6048 1.5906 3.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1196 1.0196 5.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2134 1.9661 4.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5944 -1.6329 -0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8537 -0.1449 -1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2952 -1.0054 -1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6688 1.0447 -0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9732 3.1721 0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4439 2.5622 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0344 3.4693 -1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4775 4.1478 -3.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0671 3.8883 -3.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8903 2.9971 -1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5214 2.2832 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7755 -0.7717 2.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2785 -1.2199 3.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2782 -3.9062 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4158 -4.5467 -0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4962 -3.0368 -0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6365 -4.2023 -2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8217 -3.7113 -3.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6248 -3.8797 -3.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9331 -2.2651 -3.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2034 2.9368 -1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3678 4.3543 -1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7153 2.9350 -0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4563 3.0409 -2.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1909 1.5479 -3.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9273 2.8371 -4.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5978 3.2647 -3.5635 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 2 0
16 17 1 0
17 18 2 0
18 19 1 0
18 20 1 0
20 21 2 0
13 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
29 32 1 0
32 33 1 0
32 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
39 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
44 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
49 51 1 0
48 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
57 58 1 0
58 59 2 0
59 60 1 0
60 61 2 0
61 62 1 0
61 63 1 0
63 64 2 0
56 65 1 0
65 66 2 0
65 67 1 0
67 68 1 0
38 69 1 0
69 70 1 0
69 71 1 0
25 72 1 0
72 73 1 0
72 74 1 0
21 15 1 0
68 42 1 0
64 58 1 0
1 75 1 0
1 76 1 0
1 77 1 0
2 78 1 0
2 79 1 0
3 80 1 0
3 81 1 0
4 82 1 0
4 83 1 0
5 84 1 0
5 85 1 0
6 86 1 0
6 87 1 0
7 88 1 0
8 89 1 0
9 90 1 0
9 91 1 0
12 92 1 0
13 93 1 6
14 94 1 0
14 95 1 0
16 96 1 0
17 97 1 0
19 98 1 0
20 99 1 0
21100 1 0
24101 1 0
25102 1 1
28103 1 0
29104 1 6
30105 1 0
30106 1 0
31107 1 0
32108 1 1
33109 1 0
34110 1 0
34111 1 0
37112 1 0
38113 1 6
41114 1 0
42115 1 1
43116 1 0
44117 1 0
47118 1 0
48119 1 6
49120 1 1
50121 1 0
50122 1 0
50123 1 0
51124 1 0
51125 1 0
51126 1 0
55127 1 0
55128 1 0
55129 1 0
56130 1 6
57131 1 0
57132 1 0
59133 1 0
60134 1 0
62135 1 0
63136 1 0
64137 1 0
68138 1 0
68139 1 0
69140 1 1
70141 1 0
70142 1 0
70143 1 0
71144 1 0
71145 1 0
71146 1 0
72147 1 1
73148 1 0
73149 1 0
73150 1 0
74151 1 0
74152 1 0
74153 1 0
M END
PDB for NP0011364 (Thalassospiramide A1)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 15.266 4.035 3.702 0.00 0.00 C+0 HETATM 2 C UNK 0 14.033 4.021 2.852 0.00 0.00 C+0 HETATM 3 C UNK 0 14.216 2.969 1.741 0.00 0.00 C+0 HETATM 4 C UNK 0 14.406 1.664 2.439 0.00 0.00 C+0 HETATM 5 C UNK 0 14.625 0.492 1.568 0.00 0.00 C+0 HETATM 6 C UNK 0 13.534 0.070 0.640 0.00 0.00 C+0 HETATM 7 C UNK 0 13.072 1.012 -0.355 0.00 0.00 C+0 HETATM 8 C UNK 0 11.839 1.414 -0.486 0.00 0.00 C+0 HETATM 9 C UNK 0 10.737 0.968 0.353 0.00 0.00 C+0 HETATM 10 C UNK 0 9.660 0.319 -0.451 0.00 0.00 C+0 HETATM 11 O UNK 0 9.836 0.237 -1.690 0.00 0.00 O+0 HETATM 12 N UNK 0 8.468 -0.199 0.079 0.00 0.00 N+0 HETATM 13 C UNK 0 7.440 -0.805 -0.772 0.00 0.00 C+0 HETATM 14 C UNK 0 7.189 -2.196 -0.239 0.00 0.00 C+0 HETATM 15 C UNK 0 8.422 -2.980 -0.281 0.00 0.00 C+0 HETATM 16 C UNK 0 8.730 -3.722 -1.395 0.00 0.00 C+0 HETATM 17 C UNK 0 9.895 -4.484 -1.438 0.00 0.00 C+0 HETATM 18 C UNK 0 10.752 -4.501 -0.360 0.00 0.00 C+0 HETATM 19 O UNK 0 11.930 -5.275 -0.413 0.00 0.00 O+0 HETATM 20 C UNK 0 10.454 -3.763 0.758 0.00 0.00 C+0 HETATM 21 C UNK 0 9.283 -3.001 0.794 0.00 0.00 C+0 HETATM 22 C UNK 0 6.195 0.010 -0.650 0.00 0.00 C+0 HETATM 23 O UNK 0 5.937 0.498 0.487 0.00 0.00 O+0 HETATM 24 N UNK 0 5.329 0.237 -1.744 0.00 0.00 N+0 HETATM 25 C UNK 0 4.140 1.022 -1.519 0.00 0.00 C+0 HETATM 26 C UNK 0 2.987 0.591 -2.322 0.00 0.00 C+0 HETATM 27 O UNK 0 3.171 0.364 -3.539 0.00 0.00 O+0 HETATM 28 N UNK 0 1.727 0.439 -1.747 0.00 0.00 N+0 HETATM 29 C UNK 0 0.545 0.038 -2.572 0.00 0.00 C+0 HETATM 30 C UNK 0 0.595 -1.488 -2.506 0.00 0.00 C+0 HETATM 31 O UNK 0 1.898 -1.812 -2.989 0.00 0.00 O+0 HETATM 32 C UNK 0 -0.600 0.675 -1.923 0.00 0.00 C+0 HETATM 33 O UNK 0 -0.272 2.131 -1.878 0.00 0.00 O+0 HETATM 34 C UNK 0 -2.001 0.609 -2.241 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.786 -0.628 -2.280 0.00 0.00 C+0 HETATM 36 O UNK 0 -2.469 -1.564 -3.061 0.00 0.00 O+0 HETATM 37 N UNK 0 -3.909 -0.796 -1.440 0.00 0.00 N+0 HETATM 38 C UNK 0 -4.861 -1.820 -1.266 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.280 -2.008 0.122 0.00 0.00 C+0 HETATM 40 O UNK 0 -4.353 -1.931 0.994 0.00 0.00 O+0 HETATM 41 N UNK 0 -6.589 -2.261 0.576 0.00 0.00 N+0 HETATM 42 C UNK 0 -6.814 -2.450 2.025 0.00 0.00 C+0 HETATM 43 C UNK 0 -7.822 -3.429 2.180 0.00 0.00 C+0 HETATM 44 C UNK 0 -8.882 -3.422 2.940 0.00 0.00 C+0 HETATM 45 C UNK 0 -9.314 -2.387 3.838 0.00 0.00 C+0 HETATM 46 O UNK 0 -9.091 -2.608 5.128 0.00 0.00 O+0 HETATM 47 N UNK 0 -9.960 -1.148 3.516 0.00 0.00 N+0 HETATM 48 C UNK 0 -11.180 -0.896 2.866 0.00 0.00 C+0 HETATM 49 C UNK 0 -12.097 -0.036 3.764 0.00 0.00 C+0 HETATM 50 C UNK 0 -13.407 0.271 3.124 0.00 0.00 C+0 HETATM 51 C UNK 0 -11.424 1.161 4.319 0.00 0.00 C+0 HETATM 52 C UNK 0 -11.208 -0.426 1.476 0.00 0.00 C+0 HETATM 53 O UNK 0 -12.426 -0.399 0.954 0.00 0.00 O+0 HETATM 54 N UNK 0 -10.242 -0.002 0.576 0.00 0.00 N+0 HETATM 55 C UNK 0 -10.268 -0.772 -0.717 0.00 0.00 C+0 HETATM 56 C UNK 0 -9.268 1.026 0.627 0.00 0.00 C+0 HETATM 57 C UNK 0 -9.808 2.441 0.690 0.00 0.00 C+0 HETATM 58 C UNK 0 -10.651 2.820 -0.448 0.00 0.00 C+0 HETATM 59 C UNK 0 -10.114 3.342 -1.594 0.00 0.00 C+0 HETATM 60 C UNK 0 -10.892 3.741 -2.679 0.00 0.00 C+0 HETATM 61 C UNK 0 -12.255 3.607 -2.601 0.00 0.00 C+0 HETATM 62 O UNK 0 -13.072 3.998 -3.670 0.00 0.00 O+0 HETATM 63 C UNK 0 -12.794 3.085 -1.455 0.00 0.00 C+0 HETATM 64 C UNK 0 -12.040 2.686 -0.373 0.00 0.00 C+0 HETATM 65 C UNK 0 -8.172 0.868 1.637 0.00 0.00 C+0 HETATM 66 O UNK 0 -7.941 1.968 2.296 0.00 0.00 O+0 HETATM 67 O UNK 0 -7.488 -0.207 1.882 0.00 0.00 O+0 HETATM 68 C UNK 0 -6.854 -1.100 2.636 0.00 0.00 C+0 HETATM 69 C UNK 0 -4.454 -3.194 -1.851 0.00 0.00 C+0 HETATM 70 C UNK 0 -3.198 -3.744 -1.317 0.00 0.00 C+0 HETATM 71 C UNK 0 -4.702 -3.268 -3.316 0.00 0.00 C+0 HETATM 72 C UNK 0 4.418 2.486 -1.969 0.00 0.00 C+0 HETATM 73 C UNK 0 3.146 3.255 -1.723 0.00 0.00 C+0 HETATM 74 C UNK 0 4.777 2.540 -3.422 0.00 0.00 C+0 HETATM 75 H UNK 0 15.348 5.088 4.103 0.00 0.00 H+0 HETATM 76 H UNK 0 15.221 3.305 4.538 0.00 0.00 H+0 HETATM 77 H UNK 0 16.208 3.877 3.147 0.00 0.00 H+0 HETATM 78 H UNK 0 13.787 5.001 2.401 0.00 0.00 H+0 HETATM 79 H UNK 0 13.193 3.636 3.477 0.00 0.00 H+0 HETATM 80 H UNK 0 13.402 3.020 1.033 0.00 0.00 H+0 HETATM 81 H UNK 0 15.154 3.234 1.181 0.00 0.00 H+0 HETATM 82 H UNK 0 13.447 1.481 3.024 0.00 0.00 H+0 HETATM 83 H UNK 0 15.173 1.739 3.256 0.00 0.00 H+0 HETATM 84 H UNK 0 15.576 0.614 0.959 0.00 0.00 H+0 HETATM 85 H UNK 0 14.906 -0.379 2.240 0.00 0.00 H+0 HETATM 86 H UNK 0 13.927 -0.841 0.054 0.00 0.00 H+0 HETATM 87 H UNK 0 12.742 -0.386 1.288 0.00 0.00 H+0 HETATM 88 H UNK 0 13.842 1.413 -1.050 0.00 0.00 H+0 HETATM 89 H UNK 0 11.638 2.142 -1.298 0.00 0.00 H+0 HETATM 90 H UNK 0 10.242 1.884 0.808 0.00 0.00 H+0 HETATM 91 H UNK 0 10.952 0.317 1.190 0.00 0.00 H+0 HETATM 92 H UNK 0 8.302 -0.159 1.103 0.00 0.00 H+0 HETATM 93 H UNK 0 7.781 -0.869 -1.806 0.00 0.00 H+0 HETATM 94 H UNK 0 6.821 -2.154 0.811 0.00 0.00 H+0 HETATM 95 H UNK 0 6.378 -2.690 -0.830 0.00 0.00 H+0 HETATM 96 H UNK 0 8.085 -3.736 -2.261 0.00 0.00 H+0 HETATM 97 H UNK 0 10.151 -5.073 -2.305 0.00 0.00 H+0 HETATM 98 H UNK 0 12.790 -4.871 -0.766 0.00 0.00 H+0 HETATM 99 H UNK 0 11.121 -3.775 1.595 0.00 0.00 H+0 HETATM 100 H UNK 0 9.040 -2.421 1.668 0.00 0.00 H+0 HETATM 101 H UNK 0 5.568 -0.160 -2.666 0.00 0.00 H+0 HETATM 102 H UNK 0 3.955 1.115 -0.449 0.00 0.00 H+0 HETATM 103 H UNK 0 1.605 0.607 -0.717 0.00 0.00 H+0 HETATM 104 H UNK 0 0.715 0.305 -3.598 0.00 0.00 H+0 HETATM 105 H UNK 0 0.497 -1.901 -1.519 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.059 -1.920 -3.296 0.00 0.00 H+0 HETATM 107 H UNK 0 1.887 -2.746 -3.354 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.490 0.466 -0.793 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.016 2.449 -1.276 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.252 1.159 -3.223 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.554 1.299 -1.503 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.060 0.067 -0.781 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.723 -1.569 -1.969 0.00 0.00 H+0 HETATM 114 H UNK 0 -7.396 -2.319 -0.074 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.765 -2.845 2.356 0.00 0.00 H+0 HETATM 116 H UNK 0 -7.692 -4.364 1.538 0.00 0.00 H+0 HETATM 117 H UNK 0 -9.542 -4.366 2.925 0.00 0.00 H+0 HETATM 118 H UNK 0 -9.422 -0.294 3.862 0.00 0.00 H+0 HETATM 119 H UNK 0 -11.836 -1.859 2.835 0.00 0.00 H+0 HETATM 120 H UNK 0 -12.370 -0.668 4.677 0.00 0.00 H+0 HETATM 121 H UNK 0 -14.099 0.577 3.968 0.00 0.00 H+0 HETATM 122 H UNK 0 -13.427 1.108 2.429 0.00 0.00 H+0 HETATM 123 H UNK 0 -13.889 -0.661 2.736 0.00 0.00 H+0 HETATM 124 H UNK 0 -10.605 1.591 3.735 0.00 0.00 H+0 HETATM 125 H UNK 0 -11.120 1.020 5.404 0.00 0.00 H+0 HETATM 126 H UNK 0 -12.213 1.966 4.407 0.00 0.00 H+0 HETATM 127 H UNK 0 -9.594 -1.633 -0.611 0.00 0.00 H+0 HETATM 128 H UNK 0 -9.854 -0.145 -1.535 0.00 0.00 H+0 HETATM 129 H UNK 0 -11.295 -1.005 -1.012 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.669 1.045 -0.346 0.00 0.00 H+0 HETATM 131 H UNK 0 -8.973 3.172 0.857 0.00 0.00 H+0 HETATM 132 H UNK 0 -10.444 2.562 1.607 0.00 0.00 H+0 HETATM 133 H UNK 0 -9.034 3.469 -1.709 0.00 0.00 H+0 HETATM 134 H UNK 0 -10.477 4.148 -3.587 0.00 0.00 H+0 HETATM 135 H UNK 0 -14.067 3.888 -3.579 0.00 0.00 H+0 HETATM 136 H UNK 0 -13.890 2.997 -1.430 0.00 0.00 H+0 HETATM 137 H UNK 0 -12.521 2.283 0.517 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.776 -0.772 2.919 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.279 -1.220 3.651 0.00 0.00 H+0 HETATM 140 H UNK 0 -5.278 -3.906 -1.415 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.416 -4.547 -0.571 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.496 -3.037 -0.831 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.636 -4.202 -2.170 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.822 -3.711 -3.839 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.625 -3.880 -3.569 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.933 -2.265 -3.719 0.00 0.00 H+0 HETATM 147 H UNK 0 5.203 2.937 -1.322 0.00 0.00 H+0 HETATM 148 H UNK 0 3.368 4.354 -1.711 0.00 0.00 H+0 HETATM 149 H UNK 0 2.715 2.935 -0.753 0.00 0.00 H+0 HETATM 150 H UNK 0 2.456 3.041 -2.553 0.00 0.00 H+0 HETATM 151 H UNK 0 5.191 1.548 -3.755 0.00 0.00 H+0 HETATM 152 H UNK 0 3.927 2.837 -4.070 0.00 0.00 H+0 HETATM 153 H UNK 0 5.598 3.265 -3.563 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 CONECT 8 7 9 89 CONECT 9 8 10 90 91 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 92 CONECT 13 12 14 22 93 CONECT 14 13 15 94 95 CONECT 15 14 16 21 CONECT 16 15 17 96 CONECT 17 16 18 97 CONECT 18 17 19 20 CONECT 19 18 98 CONECT 20 18 21 99 CONECT 21 20 15 100 CONECT 22 13 23 24 CONECT 23 22 CONECT 24 22 25 101 CONECT 25 24 26 72 102 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 103 CONECT 29 28 30 32 104 CONECT 30 29 31 105 106 CONECT 31 30 107 CONECT 32 29 33 34 108 CONECT 33 32 109 CONECT 34 32 35 110 111 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 112 CONECT 38 37 39 69 113 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 114 CONECT 42 41 43 68 115 CONECT 43 42 44 116 CONECT 44 43 45 117 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 118 CONECT 48 47 49 52 119 CONECT 49 48 50 51 120 CONECT 50 49 121 122 123 CONECT 51 49 124 125 126 CONECT 52 48 53 54 CONECT 53 52 CONECT 54 52 55 56 CONECT 55 54 127 128 129 CONECT 56 54 57 65 130 CONECT 57 56 58 131 132 CONECT 58 57 59 64 CONECT 59 58 60 133 CONECT 60 59 61 134 CONECT 61 60 62 63 CONECT 62 61 135 CONECT 63 61 64 136 CONECT 64 63 58 137 CONECT 65 56 66 67 CONECT 66 65 CONECT 67 65 68 CONECT 68 67 42 138 139 CONECT 69 38 70 71 140 CONECT 70 69 141 142 143 CONECT 71 69 144 145 146 CONECT 72 25 73 74 147 CONECT 73 72 148 149 150 CONECT 74 72 151 152 153 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 8 CONECT 90 9 CONECT 91 9 CONECT 92 12 CONECT 93 13 CONECT 94 14 CONECT 95 14 CONECT 96 16 CONECT 97 17 CONECT 98 19 CONECT 99 20 CONECT 100 21 CONECT 101 24 CONECT 102 25 CONECT 103 28 CONECT 104 29 CONECT 105 30 CONECT 106 30 CONECT 107 31 CONECT 108 32 CONECT 109 33 CONECT 110 34 CONECT 111 34 CONECT 112 37 CONECT 113 38 CONECT 114 41 CONECT 115 42 CONECT 116 43 CONECT 117 44 CONECT 118 47 CONECT 119 48 CONECT 120 49 CONECT 121 50 CONECT 122 50 CONECT 123 50 CONECT 124 51 CONECT 125 51 CONECT 126 51 CONECT 127 55 CONECT 128 55 CONECT 129 55 CONECT 130 56 CONECT 131 57 CONECT 132 57 CONECT 133 59 CONECT 134 60 CONECT 135 62 CONECT 136 63 CONECT 137 64 CONECT 138 68 CONECT 139 68 CONECT 140 69 CONECT 141 70 CONECT 142 70 CONECT 143 70 CONECT 144 71 CONECT 145 71 CONECT 146 71 CONECT 147 72 CONECT 148 73 CONECT 149 73 CONECT 150 73 CONECT 151 74 CONECT 152 74 CONECT 153 74 MASTER 0 0 0 0 0 0 0 0 153 0 310 0 END SMILES for NP0011364 (Thalassospiramide A1)[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])=C(\[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 NP0011364 (Thalassospiramide A1)InChI=1S/C54H79N7O13/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/h14-15,17-26,32-34,37,40-43,47-49,62-65H,9-13,16,27-31H2,1-8H3,(H,55,70)(H,56,66)(H,57,71)(H,58,67)(H,59,68)(H,60,69)/b15-14-,26-21-/t37-,40+,41+,42+,43+,47+,48+,49+/m1/s1 3D Structure for NP0011364 (Thalassospiramide A1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H79N7O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1034.2620 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1033.57359 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-(4-hydroxyphenyl)ethyl]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-(4-hydroxyphenyl)ethyl]dec-3-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCC\C=C/CC(=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/C54H79N7O13/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/h14-15,17-26,32-34,37,40-43,47-49,62-65H,9-13,16,27-31H2,1-8H3,(H,55,70)(H,56,66)(H,57,71)(H,58,67)(H,59,68)(H,60,69)/b15-14-,26-21-/t37-,40+,41+,42+,43+,47+,48+,49+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FKBKJZKHGZMVNM-GOQLVTKBSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
