Showing NP-Card for Thalassospiramide A5 (NP0011368)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:05:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:08:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011368 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Thalassospiramide A5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Thalassospiramide A5 is found in Thalassospira sp. CNJ-328. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011368 (Thalassospiramide A5)
Mrv1652307012121543D
152154 0 0 0 0 999 V2000
18.6383 -0.2640 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8048 0.6287 1.5276 C 0 0 2 0 0 0 0 0 0 0 0 0
16.7174 -0.1202 2.2707 C 0 0 2 0 0 0 0 0 0 0 0 0
15.7937 -0.7940 1.2544 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1645 0.2147 0.3210 C 0 0 2 0 0 0 0 0 0 0 0 0
14.3503 1.2371 1.0948 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7237 2.2480 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4460 2.5080 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4381 1.8102 0.9413 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4087 1.2236 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5058 1.4549 -1.1962 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3867 0.4563 0.5506 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3291 -0.1058 -0.2691 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5234 -1.6127 -0.2503 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8433 -1.9614 -0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9240 -2.2647 -2.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1404 -2.5913 -2.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3051 -2.6202 -2.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2291 -2.3197 -0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0050 -1.9954 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0094 0.2161 0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1687 0.6549 1.5936 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7805 0.0746 -0.1794 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4463 0.2955 0.2473 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4362 -0.0980 -0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8411 -0.2790 -1.9319 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1082 -0.2591 -0.4219 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9902 -0.6245 -1.3352 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3375 -1.8009 -0.7446 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2942 -2.8795 -0.6230 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1811 0.5509 -1.6355 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9734 1.5204 -2.3609 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1611 0.6426 -2.1257 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3279 0.1524 -1.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2402 -0.6294 -0.4343 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6516 0.5751 -1.7418 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7556 0.0400 -0.9637 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0100 0.1091 -1.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8666 0.6072 -2.8620 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3396 -0.1971 -1.4093 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4415 -0.0203 -2.3033 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2871 1.1270 -2.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8227 1.7465 -1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7059 1.4270 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0069 2.3404 0.7866 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1294 0.4144 0.9909 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3047 -1.0031 0.8592 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6790 -1.7290 2.0857 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3004 -1.3120 3.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6512 -3.2183 1.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6940 -1.4875 0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2983 -1.7222 1.8580 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4946 -1.7470 -0.3840 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.1445 -3.1132 -0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8234 -0.9137 -1.4914 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.8610 0.1232 -1.2499 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.6189 1.1282 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9390 0.9317 1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7090 1.8915 2.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1445 3.1070 1.7118 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9018 4.1027 2.6752 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.8200 3.3066 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0590 2.3302 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7208 -0.5207 -2.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0604 0.4645 -3.1294 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5869 -1.1193 -2.4376 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2526 -1.2558 -2.6087 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8374 0.8392 0.3603 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9103 0.3132 1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3284 2.2447 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1688 1.5920 0.9321 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7698 1.7882 2.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8006 2.1694 0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5396 -0.0674 -0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7166 -0.0910 0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4071 -1.3187 0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4155 1.5046 0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4598 1.0588 2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2013 0.5688 2.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1962 -0.9420 2.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0174 -1.3448 1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4065 -1.5075 0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5469 -0.3017 -0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9741 0.7618 -0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7218 0.6930 1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1034 1.7870 1.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4400 2.8353 -0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1645 3.3186 -0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8461 1.0067 1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8231 2.5225 1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3759 0.2716 1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3434 0.2266 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5810 -1.8750 0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7003 -2.1709 -0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0125 -2.2473 -2.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2100 -2.8278 -3.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2439 -2.8779 -2.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1233 -2.3373 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9706 -1.7685 0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8172 -0.3259 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3426 -0.4447 1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7793 -0.1548 0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5839 -0.9052 -2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4514 -2.2784 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0373 -1.6610 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9296 -3.5099 0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1653 1.1603 -0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3388 1.0863 -3.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3581 1.7329 -2.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2386 0.1014 -3.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7398 1.2326 -2.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4816 -0.9725 -0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5942 -0.6004 -0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8317 0.1306 -3.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5474 1.5663 -3.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4129 2.6560 -1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4014 0.6654 2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6641 -1.4310 0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6201 -1.3148 2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5355 -0.8678 4.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6799 -2.1981 3.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0946 -0.5545 3.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3117 -3.5086 0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5689 -3.5111 1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9106 -3.7303 2.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1130 -3.0365 -0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3615 -3.4293 0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4746 -3.7586 -1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4183 -1.6150 -2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0683 0.5891 -2.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8635 -0.3389 -0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3776 -0.0014 1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9682 1.7552 3.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4902 4.9548 2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3603 4.2596 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7848 2.5535 -1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1021 -1.6282 -3.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8090 -2.1533 -2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8594 0.9385 0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8835 0.7704 1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0041 -0.7912 1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5537 0.5765 2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4236 2.2160 -0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1608 2.9140 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8170 2.6103 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8421 2.3342 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5457 2.5391 2.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9009 2.2525 2.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0288 0.8469 2.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1453 1.8059 1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3403 2.0146 -0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9007 3.3129 0.9400 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
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5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
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9 10 1 0 0 0 0
10 11 2 0 0 0 0
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12 13 1 0 0 0 0
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16 17 1 0 0 0 0
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47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
47 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 2 0 0 0 0
55 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
37 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
24 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
20 15 1 0 0 0 0
67 41 1 0 0 0 0
63 57 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
2 77 1 0 0 0 0
2 78 1 0 0 0 0
3 79 1 0 0 0 0
3 80 1 0 0 0 0
4 81 1 0 0 0 0
4 82 1 0 0 0 0
5 83 1 0 0 0 0
5 84 1 0 0 0 0
6 85 1 0 0 0 0
6 86 1 0 0 0 0
7 87 1 0 0 0 0
8 88 1 0 0 0 0
9 89 1 0 0 0 0
9 90 1 0 0 0 0
12 91 1 0 0 0 0
13 92 1 6 0 0 0
14 93 1 0 0 0 0
14 94 1 0 0 0 0
16 95 1 0 0 0 0
17 96 1 0 0 0 0
18 97 1 0 0 0 0
19 98 1 0 0 0 0
20 99 1 0 0 0 0
23100 1 0 0 0 0
24101 1 1 0 0 0
27102 1 0 0 0 0
28103 1 6 0 0 0
29104 1 0 0 0 0
29105 1 0 0 0 0
30106 1 0 0 0 0
31107 1 1 0 0 0
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37112 1 1 0 0 0
40113 1 0 0 0 0
41114 1 6 0 0 0
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M END
3D MOL for NP0011368 (Thalassospiramide A5)
RDKit 3D
152154 0 0 0 0 0 0 0 0999 V2000
18.6383 -0.2640 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8048 0.6287 1.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7174 -0.1202 2.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7937 -0.7940 1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1645 0.2147 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3503 1.2371 1.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7237 2.2480 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4460 2.5080 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4381 1.8102 0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4087 1.2236 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5058 1.4549 -1.1962 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3867 0.4563 0.5506 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3291 -0.1058 -0.2691 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5234 -1.6127 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8433 -1.9614 -0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9240 -2.2647 -2.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1404 -2.5913 -2.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3051 -2.6202 -2.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2291 -2.3197 -0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0050 -1.9954 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0094 0.2161 0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1687 0.6549 1.5936 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7805 0.0746 -0.1794 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4463 0.2955 0.2473 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4362 -0.0980 -0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8411 -0.2790 -1.9319 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1082 -0.2591 -0.4219 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9902 -0.6245 -1.3352 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3375 -1.8009 -0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2942 -2.8795 -0.6230 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1811 0.5509 -1.6355 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9734 1.5204 -2.3609 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1611 0.6426 -2.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3279 0.1524 -1.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2402 -0.6294 -0.4343 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6516 0.5751 -1.7418 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7556 0.0400 -0.9637 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0100 0.1091 -1.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8666 0.6072 -2.8620 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3396 -0.1971 -1.4093 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4415 -0.0203 -2.3033 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2871 1.1270 -2.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8227 1.7465 -1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7059 1.4270 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0069 2.3404 0.7866 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1294 0.4144 0.9909 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3047 -1.0031 0.8592 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6790 -1.7290 2.0857 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3004 -1.3120 3.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6512 -3.2183 1.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6940 -1.4875 0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2983 -1.7222 1.8580 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4946 -1.7470 -0.3840 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.1445 -3.1132 -0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8234 -0.9137 -1.4914 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.8610 0.1232 -1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6189 1.1282 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9390 0.9317 1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7090 1.8915 2.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1445 3.1070 1.7118 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9018 4.1027 2.6752 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.8200 3.3066 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0590 2.3302 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7208 -0.5207 -2.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
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73151 1 0
73152 1 0
M END
3D SDF for NP0011368 (Thalassospiramide A5)
Mrv1652307012121543D
152154 0 0 0 0 999 V2000
18.6383 -0.2640 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8048 0.6287 1.5276 C 0 0 2 0 0 0 0 0 0 0 0 0
16.7174 -0.1202 2.2707 C 0 0 2 0 0 0 0 0 0 0 0 0
15.7937 -0.7940 1.2544 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1645 0.2147 0.3210 C 0 0 2 0 0 0 0 0 0 0 0 0
14.3503 1.2371 1.0948 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7237 2.2480 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4460 2.5080 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4381 1.8102 0.9413 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4087 1.2236 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5058 1.4549 -1.1962 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3867 0.4563 0.5506 N 0 0 0 0 0 0 0 0 0 0 0 0
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8.5234 -1.6127 -0.2503 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8433 -1.9614 -0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9240 -2.2647 -2.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1404 -2.5913 -2.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3051 -2.6202 -2.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.0050 -1.9954 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0094 0.2161 0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1687 0.6549 1.5936 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.4463 0.2955 0.2473 C 0 0 2 0 0 0 0 0 0 0 0 0
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-9.0069 2.3404 0.7866 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1294 0.4144 0.9909 N 0 0 0 0 0 0 0 0 0 0 0 0
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-9.6790 -1.7290 2.0857 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3004 -1.3120 3.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
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-13.0590 2.3302 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9103 0.3132 1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.1688 1.5920 0.9321 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7698 1.7882 2.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8006 2.1694 0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5396 -0.0674 -0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7166 -0.0910 0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4071 -1.3187 0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4155 1.5046 0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4598 1.0588 2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2013 0.5688 2.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1962 -0.9420 2.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.7218 0.6930 1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1034 1.7870 1.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4400 2.8353 -0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1645 3.3186 -0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8461 1.0067 1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8231 2.5225 1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3759 0.2716 1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3434 0.2266 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5810 -1.8750 0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7003 -2.1709 -0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0125 -2.2473 -2.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.2439 -2.8779 -2.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1233 -2.3373 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9706 -1.7685 0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8172 -0.3259 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3426 -0.4447 1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7793 -0.1548 0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5839 -0.9052 -2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4514 -2.2784 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0373 -1.6610 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9296 -3.5099 0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1653 1.1603 -0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3388 1.0863 -3.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
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44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
47 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 2 0 0 0 0
55 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
37 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
24 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
20 15 1 0 0 0 0
67 41 1 0 0 0 0
63 57 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
2 77 1 0 0 0 0
2 78 1 0 0 0 0
3 79 1 0 0 0 0
3 80 1 0 0 0 0
4 81 1 0 0 0 0
4 82 1 0 0 0 0
5 83 1 0 0 0 0
5 84 1 0 0 0 0
6 85 1 0 0 0 0
6 86 1 0 0 0 0
7 87 1 0 0 0 0
8 88 1 0 0 0 0
9 89 1 0 0 0 0
9 90 1 0 0 0 0
12 91 1 0 0 0 0
13 92 1 6 0 0 0
14 93 1 0 0 0 0
14 94 1 0 0 0 0
16 95 1 0 0 0 0
17 96 1 0 0 0 0
18 97 1 0 0 0 0
19 98 1 0 0 0 0
20 99 1 0 0 0 0
23100 1 0 0 0 0
24101 1 1 0 0 0
27102 1 0 0 0 0
28103 1 6 0 0 0
29104 1 0 0 0 0
29105 1 0 0 0 0
30106 1 0 0 0 0
31107 1 1 0 0 0
32108 1 0 0 0 0
33109 1 0 0 0 0
33110 1 0 0 0 0
36111 1 0 0 0 0
37112 1 1 0 0 0
40113 1 0 0 0 0
41114 1 6 0 0 0
42115 1 0 0 0 0
43116 1 0 0 0 0
46117 1 0 0 0 0
47118 1 6 0 0 0
48119 1 1 0 0 0
49120 1 0 0 0 0
49121 1 0 0 0 0
49122 1 0 0 0 0
50123 1 0 0 0 0
50124 1 0 0 0 0
50125 1 0 0 0 0
54126 1 0 0 0 0
54127 1 0 0 0 0
54128 1 0 0 0 0
55129 1 6 0 0 0
56130 1 0 0 0 0
56131 1 0 0 0 0
58132 1 0 0 0 0
59133 1 0 0 0 0
61134 1 0 0 0 0
62135 1 0 0 0 0
63136 1 0 0 0 0
67137 1 0 0 0 0
67138 1 0 0 0 0
68139 1 1 0 0 0
69140 1 0 0 0 0
69141 1 0 0 0 0
69142 1 0 0 0 0
70143 1 0 0 0 0
70144 1 0 0 0 0
70145 1 0 0 0 0
71146 1 6 0 0 0
72147 1 0 0 0 0
72148 1 0 0 0 0
72149 1 0 0 0 0
73150 1 0 0 0 0
73151 1 0 0 0 0
73152 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011368
> <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])C2=C([H])C([H])=C([H])C([H])=C2[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/C54H79N7O12/c1-9-10-11-12-13-14-18-21-44(65)56-40(28-36-19-16-15-17-20-36)50(68)60-48(34(4)5)52(70)57-41(31-62)43(64)30-46(67)59-47(33(2)3)51(69)55-38-24-27-45(66)58-49(35(6)7)53(71)61(8)42(54(72)73-32-38)29-37-22-25-39(63)26-23-37/h14-20,22-27,33-35,38,40-43,47-49,62-64H,9-13,21,28-32H2,1-8H3,(H,55,69)(H,56,65)(H,57,70)(H,58,66)(H,59,67)(H,60,68)/b18-14-,27-24-/t38-,40+,41+,42+,43+,47+,48+,49+/m1/s1
> <INCHI_KEY>
IVBBMPWCSBTTHK-FRUYCSHHSA-N
> <FORMULA>
C54H79N7O12
> <MOLECULAR_WEIGHT>
1018.263
> <EXACT_MASS>
1017.578671012
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
152
> <JCHEM_AVERAGE_POLARIZABILITY>
112.07142595163191
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <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-phenylethyl]dec-3-enamide
> <ALOGPS_LOGP>
4.66
> <JCHEM_LOGP>
3.919220734333334
> <ALOGPS_LOGS>
-5.18
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.71228066839975
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.500497343510371
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1113286094730777
> <JCHEM_POLAR_SURFACE_AREA>
281.90000000000003
> <JCHEM_REFRACTIVITY>
275.2790000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.69e-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-phenylethyl]dec-3-enamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011368 (Thalassospiramide A5)
RDKit 3D
152154 0 0 0 0 0 0 0 0999 V2000
18.6383 -0.2640 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8048 0.6287 1.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7174 -0.1202 2.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7937 -0.7940 1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1645 0.2147 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3503 1.2371 1.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7237 2.2480 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4460 2.5080 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4381 1.8102 0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4087 1.2236 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5058 1.4549 -1.1962 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3867 0.4563 0.5506 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3291 -0.1058 -0.2691 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5234 -1.6127 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8433 -1.9614 -0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9240 -2.2647 -2.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1404 -2.5913 -2.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3051 -2.6202 -2.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2291 -2.3197 -0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0050 -1.9954 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0094 0.2161 0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1687 0.6549 1.5936 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7805 0.0746 -0.1794 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4463 0.2955 0.2473 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4362 -0.0980 -0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8411 -0.2790 -1.9319 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1082 -0.2591 -0.4219 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9902 -0.6245 -1.3352 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3375 -1.8009 -0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2942 -2.8795 -0.6230 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1811 0.5509 -1.6355 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9734 1.5204 -2.3609 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1611 0.6426 -2.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3279 0.1524 -1.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2402 -0.6294 -0.4343 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6516 0.5751 -1.7418 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7556 0.0400 -0.9637 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0100 0.1091 -1.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8666 0.6072 -2.8620 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3396 -0.1971 -1.4093 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4415 -0.0203 -2.3033 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2871 1.1270 -2.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8227 1.7465 -1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7059 1.4270 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0069 2.3404 0.7866 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1294 0.4144 0.9909 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3047 -1.0031 0.8592 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6790 -1.7290 2.0857 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3004 -1.3120 3.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6512 -3.2183 1.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6940 -1.4875 0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2983 -1.7222 1.8580 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4946 -1.7470 -0.3840 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.1445 -3.1132 -0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8234 -0.9137 -1.4914 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.8610 0.1232 -1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6189 1.1282 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9390 0.9317 1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7090 1.8915 2.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1445 3.1070 1.7118 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9018 4.1027 2.6752 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.8200 3.3066 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0590 2.3302 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7208 -0.5207 -2.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0604 0.4645 -3.1294 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5869 -1.1193 -2.4376 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2526 -1.2558 -2.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8374 0.8392 0.3603 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9103 0.3132 1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3284 2.2447 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1688 1.5920 0.9321 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7698 1.7882 2.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8006 2.1694 0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5396 -0.0674 -0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7166 -0.0910 0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4071 -1.3187 0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4155 1.5046 0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4598 1.0588 2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2013 0.5688 2.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1962 -0.9420 2.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0174 -1.3448 1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4065 -1.5075 0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5469 -0.3017 -0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9741 0.7618 -0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7218 0.6930 1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1034 1.7870 1.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4400 2.8353 -0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1645 3.3186 -0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8461 1.0067 1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8231 2.5225 1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3759 0.2716 1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3434 0.2266 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5810 -1.8750 0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7003 -2.1709 -0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0125 -2.2473 -2.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2100 -2.8278 -3.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2439 -2.8779 -2.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1233 -2.3373 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9706 -1.7685 0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8172 -0.3259 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3426 -0.4447 1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7793 -0.1548 0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5839 -0.9052 -2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4514 -2.2784 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0373 -1.6610 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9296 -3.5099 0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1653 1.1603 -0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3388 1.0863 -3.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3581 1.7329 -2.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2386 0.1014 -3.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7398 1.2326 -2.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4816 -0.9725 -0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5942 -0.6004 -0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8317 0.1306 -3.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5474 1.5663 -3.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4129 2.6560 -1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4014 0.6654 2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6641 -1.4310 0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6201 -1.3148 2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5355 -0.8678 4.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6799 -2.1981 3.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0946 -0.5545 3.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3117 -3.5086 0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5689 -3.5111 1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9106 -3.7303 2.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1130 -3.0365 -0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3615 -3.4293 0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4746 -3.7586 -1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4183 -1.6150 -2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0683 0.5891 -2.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8635 -0.3389 -0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3776 -0.0014 1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9682 1.7552 3.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4902 4.9548 2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3603 4.2596 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7848 2.5535 -1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1021 -1.6282 -3.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8090 -2.1533 -2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8594 0.9385 0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8835 0.7704 1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0041 -0.7912 1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5537 0.5765 2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4236 2.2160 -0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1608 2.9140 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8170 2.6103 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8421 2.3342 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5457 2.5391 2.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9009 2.2525 2.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0288 0.8469 2.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1453 1.8059 1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3403 2.0146 -0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9007 3.3129 0.9400 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
19 20 2 0
13 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
28 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 2 0
38 40 1 0
40 41 1 0
41 42 1 0
42 43 2 0
43 44 1 0
44 45 2 0
44 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
48 50 1 0
47 51 1 0
51 52 2 0
51 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 2 0
58 59 1 0
59 60 2 0
60 61 1 0
60 62 1 0
62 63 2 0
55 64 1 0
64 65 2 0
64 66 1 0
66 67 1 0
37 68 1 0
68 69 1 0
68 70 1 0
24 71 1 0
71 72 1 0
71 73 1 0
20 15 1 0
67 41 1 0
63 57 1 0
1 74 1 0
1 75 1 0
1 76 1 0
2 77 1 0
2 78 1 0
3 79 1 0
3 80 1 0
4 81 1 0
4 82 1 0
5 83 1 0
5 84 1 0
6 85 1 0
6 86 1 0
7 87 1 0
8 88 1 0
9 89 1 0
9 90 1 0
12 91 1 0
13 92 1 6
14 93 1 0
14 94 1 0
16 95 1 0
17 96 1 0
18 97 1 0
19 98 1 0
20 99 1 0
23100 1 0
24101 1 1
27102 1 0
28103 1 6
29104 1 0
29105 1 0
30106 1 0
31107 1 1
32108 1 0
33109 1 0
33110 1 0
36111 1 0
37112 1 1
40113 1 0
41114 1 6
42115 1 0
43116 1 0
46117 1 0
47118 1 6
48119 1 1
49120 1 0
49121 1 0
49122 1 0
50123 1 0
50124 1 0
50125 1 0
54126 1 0
54127 1 0
54128 1 0
55129 1 6
56130 1 0
56131 1 0
58132 1 0
59133 1 0
61134 1 0
62135 1 0
63136 1 0
67137 1 0
67138 1 0
68139 1 1
69140 1 0
69141 1 0
69142 1 0
70143 1 0
70144 1 0
70145 1 0
71146 1 6
72147 1 0
72148 1 0
72149 1 0
73150 1 0
73151 1 0
73152 1 0
M END
PDB for NP0011368 (Thalassospiramide A5)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 18.638 -0.264 0.668 0.00 0.00 C+0 HETATM 2 C UNK 0 17.805 0.629 1.528 0.00 0.00 C+0 HETATM 3 C UNK 0 16.717 -0.120 2.271 0.00 0.00 C+0 HETATM 4 C UNK 0 15.794 -0.794 1.254 0.00 0.00 C+0 HETATM 5 C UNK 0 15.165 0.215 0.321 0.00 0.00 C+0 HETATM 6 C UNK 0 14.350 1.237 1.095 0.00 0.00 C+0 HETATM 7 C UNK 0 13.724 2.248 0.247 0.00 0.00 C+0 HETATM 8 C UNK 0 12.446 2.508 0.172 0.00 0.00 C+0 HETATM 9 C UNK 0 11.438 1.810 0.941 0.00 0.00 C+0 HETATM 10 C UNK 0 10.409 1.224 0.020 0.00 0.00 C+0 HETATM 11 O UNK 0 10.506 1.455 -1.196 0.00 0.00 O+0 HETATM 12 N UNK 0 9.387 0.456 0.551 0.00 0.00 N+0 HETATM 13 C UNK 0 8.329 -0.106 -0.269 0.00 0.00 C+0 HETATM 14 C UNK 0 8.523 -1.613 -0.250 0.00 0.00 C+0 HETATM 15 C UNK 0 9.843 -1.961 -0.826 0.00 0.00 C+0 HETATM 16 C UNK 0 9.924 -2.265 -2.172 0.00 0.00 C+0 HETATM 17 C UNK 0 11.140 -2.591 -2.771 0.00 0.00 C+0 HETATM 18 C UNK 0 12.305 -2.620 -2.026 0.00 0.00 C+0 HETATM 19 C UNK 0 12.229 -2.320 -0.684 0.00 0.00 C+0 HETATM 20 C UNK 0 11.005 -1.995 -0.103 0.00 0.00 C+0 HETATM 21 C UNK 0 7.009 0.216 0.397 0.00 0.00 C+0 HETATM 22 O UNK 0 7.169 0.655 1.594 0.00 0.00 O+0 HETATM 23 N UNK 0 5.781 0.075 -0.179 0.00 0.00 N+0 HETATM 24 C UNK 0 4.446 0.296 0.247 0.00 0.00 C+0 HETATM 25 C UNK 0 3.436 -0.098 -0.761 0.00 0.00 C+0 HETATM 26 O UNK 0 3.841 -0.279 -1.932 0.00 0.00 O+0 HETATM 27 N UNK 0 2.108 -0.259 -0.422 0.00 0.00 N+0 HETATM 28 C UNK 0 0.990 -0.625 -1.335 0.00 0.00 C+0 HETATM 29 C UNK 0 0.338 -1.801 -0.745 0.00 0.00 C+0 HETATM 30 O UNK 0 1.294 -2.880 -0.623 0.00 0.00 O+0 HETATM 31 C UNK 0 0.181 0.551 -1.636 0.00 0.00 C+0 HETATM 32 O UNK 0 0.973 1.520 -2.361 0.00 0.00 O+0 HETATM 33 C UNK 0 -1.161 0.643 -2.126 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.328 0.152 -1.387 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.240 -0.629 -0.434 0.00 0.00 O+0 HETATM 36 N UNK 0 -3.652 0.575 -1.742 0.00 0.00 N+0 HETATM 37 C UNK 0 -4.756 0.040 -0.964 0.00 0.00 C+0 HETATM 38 C UNK 0 -6.010 0.109 -1.651 0.00 0.00 C+0 HETATM 39 O UNK 0 -5.867 0.607 -2.862 0.00 0.00 O+0 HETATM 40 N UNK 0 -7.340 -0.197 -1.409 0.00 0.00 N+0 HETATM 41 C UNK 0 -8.441 -0.020 -2.303 0.00 0.00 C+0 HETATM 42 C UNK 0 -9.287 1.127 -2.261 0.00 0.00 C+0 HETATM 43 C UNK 0 -9.823 1.746 -1.252 0.00 0.00 C+0 HETATM 44 C UNK 0 -9.706 1.427 0.126 0.00 0.00 C+0 HETATM 45 O UNK 0 -9.007 2.340 0.787 0.00 0.00 O+0 HETATM 46 N UNK 0 -10.129 0.414 0.991 0.00 0.00 N+0 HETATM 47 C UNK 0 -10.305 -1.003 0.859 0.00 0.00 C+0 HETATM 48 C UNK 0 -9.679 -1.729 2.086 0.00 0.00 C+0 HETATM 49 C UNK 0 -10.300 -1.312 3.342 0.00 0.00 C+0 HETATM 50 C UNK 0 -9.651 -3.218 1.825 0.00 0.00 C+0 HETATM 51 C UNK 0 -11.694 -1.488 0.736 0.00 0.00 C+0 HETATM 52 O UNK 0 -12.298 -1.722 1.858 0.00 0.00 O+0 HETATM 53 N UNK 0 -12.495 -1.747 -0.384 0.00 0.00 N+0 HETATM 54 C UNK 0 -13.145 -3.113 -0.436 0.00 0.00 C+0 HETATM 55 C UNK 0 -12.823 -0.914 -1.491 0.00 0.00 C+0 HETATM 56 C UNK 0 -13.861 0.123 -1.250 0.00 0.00 C+0 HETATM 57 C UNK 0 -13.619 1.128 -0.223 0.00 0.00 C+0 HETATM 58 C UNK 0 -13.939 0.932 1.092 0.00 0.00 C+0 HETATM 59 C UNK 0 -13.709 1.892 2.032 0.00 0.00 C+0 HETATM 60 C UNK 0 -13.145 3.107 1.712 0.00 0.00 C+0 HETATM 61 O UNK 0 -12.902 4.103 2.675 0.00 0.00 O+0 HETATM 62 C UNK 0 -12.820 3.307 0.365 0.00 0.00 C+0 HETATM 63 C UNK 0 -13.059 2.330 -0.569 0.00 0.00 C+0 HETATM 64 C UNK 0 -11.721 -0.521 -2.404 0.00 0.00 C+0 HETATM 65 O UNK 0 -12.060 0.465 -3.129 0.00 0.00 O+0 HETATM 66 O UNK 0 -10.587 -1.119 -2.438 0.00 0.00 O+0 HETATM 67 C UNK 0 -9.253 -1.256 -2.609 0.00 0.00 C+0 HETATM 68 C UNK 0 -4.837 0.839 0.360 0.00 0.00 C+0 HETATM 69 C UNK 0 -5.910 0.313 1.270 0.00 0.00 C+0 HETATM 70 C UNK 0 -5.328 2.245 -0.048 0.00 0.00 C+0 HETATM 71 C UNK 0 4.169 1.592 0.932 0.00 0.00 C+0 HETATM 72 C UNK 0 4.770 1.788 2.295 0.00 0.00 C+0 HETATM 73 C UNK 0 2.801 2.169 0.828 0.00 0.00 C+0 HETATM 74 H UNK 0 18.540 -0.067 -0.422 0.00 0.00 H+0 HETATM 75 H UNK 0 19.717 -0.091 0.897 0.00 0.00 H+0 HETATM 76 H UNK 0 18.407 -1.319 0.955 0.00 0.00 H+0 HETATM 77 H UNK 0 17.416 1.505 0.955 0.00 0.00 H+0 HETATM 78 H UNK 0 18.460 1.059 2.314 0.00 0.00 H+0 HETATM 79 H UNK 0 16.201 0.569 2.938 0.00 0.00 H+0 HETATM 80 H UNK 0 17.196 -0.942 2.850 0.00 0.00 H+0 HETATM 81 H UNK 0 15.017 -1.345 1.834 0.00 0.00 H+0 HETATM 82 H UNK 0 16.407 -1.508 0.676 0.00 0.00 H+0 HETATM 83 H UNK 0 14.547 -0.302 -0.404 0.00 0.00 H+0 HETATM 84 H UNK 0 15.974 0.762 -0.218 0.00 0.00 H+0 HETATM 85 H UNK 0 13.722 0.693 1.793 0.00 0.00 H+0 HETATM 86 H UNK 0 15.103 1.787 1.758 0.00 0.00 H+0 HETATM 87 H UNK 0 14.440 2.835 -0.386 0.00 0.00 H+0 HETATM 88 H UNK 0 12.165 3.319 -0.532 0.00 0.00 H+0 HETATM 89 H UNK 0 11.846 1.007 1.584 0.00 0.00 H+0 HETATM 90 H UNK 0 10.823 2.523 1.588 0.00 0.00 H+0 HETATM 91 H UNK 0 9.376 0.272 1.589 0.00 0.00 H+0 HETATM 92 H UNK 0 8.343 0.227 -1.313 0.00 0.00 H+0 HETATM 93 H UNK 0 8.581 -1.875 0.833 0.00 0.00 H+0 HETATM 94 H UNK 0 7.700 -2.171 -0.691 0.00 0.00 H+0 HETATM 95 H UNK 0 9.012 -2.247 -2.740 0.00 0.00 H+0 HETATM 96 H UNK 0 11.210 -2.828 -3.819 0.00 0.00 H+0 HETATM 97 H UNK 0 13.244 -2.878 -2.494 0.00 0.00 H+0 HETATM 98 H UNK 0 13.123 -2.337 -0.050 0.00 0.00 H+0 HETATM 99 H UNK 0 10.971 -1.769 0.947 0.00 0.00 H+0 HETATM 100 H UNK 0 5.817 -0.326 -1.244 0.00 0.00 H+0 HETATM 101 H UNK 0 4.343 -0.445 1.154 0.00 0.00 H+0 HETATM 102 H UNK 0 1.779 -0.155 0.560 0.00 0.00 H+0 HETATM 103 H UNK 0 1.584 -0.905 -2.280 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.451 -2.278 -1.352 0.00 0.00 H+0 HETATM 105 H UNK 0 0.037 -1.661 0.320 0.00 0.00 H+0 HETATM 106 H UNK 0 0.930 -3.510 0.013 0.00 0.00 H+0 HETATM 107 H UNK 0 0.165 1.160 -0.590 0.00 0.00 H+0 HETATM 108 H UNK 0 1.339 1.086 -3.160 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.358 1.733 -2.416 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.239 0.101 -3.148 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.740 1.233 -2.516 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.482 -0.973 -0.637 0.00 0.00 H+0 HETATM 113 H UNK 0 -7.594 -0.600 -0.496 0.00 0.00 H+0 HETATM 114 H UNK 0 -7.832 0.131 -3.284 0.00 0.00 H+0 HETATM 115 H UNK 0 -9.547 1.566 -3.275 0.00 0.00 H+0 HETATM 116 H UNK 0 -10.413 2.656 -1.599 0.00 0.00 H+0 HETATM 117 H UNK 0 -10.401 0.665 2.022 0.00 0.00 H+0 HETATM 118 H UNK 0 -9.664 -1.431 0.049 0.00 0.00 H+0 HETATM 119 H UNK 0 -8.620 -1.315 2.078 0.00 0.00 H+0 HETATM 120 H UNK 0 -9.536 -0.868 4.072 0.00 0.00 H+0 HETATM 121 H UNK 0 -10.680 -2.198 3.960 0.00 0.00 H+0 HETATM 122 H UNK 0 -11.095 -0.555 3.328 0.00 0.00 H+0 HETATM 123 H UNK 0 -10.312 -3.509 0.995 0.00 0.00 H+0 HETATM 124 H UNK 0 -8.569 -3.511 1.639 0.00 0.00 H+0 HETATM 125 H UNK 0 -9.911 -3.730 2.777 0.00 0.00 H+0 HETATM 126 H UNK 0 -14.113 -3.037 -0.944 0.00 0.00 H+0 HETATM 127 H UNK 0 -13.361 -3.429 0.605 0.00 0.00 H+0 HETATM 128 H UNK 0 -12.475 -3.759 -1.005 0.00 0.00 H+0 HETATM 129 H UNK 0 -13.418 -1.615 -2.254 0.00 0.00 H+0 HETATM 130 H UNK 0 -14.068 0.589 -2.263 0.00 0.00 H+0 HETATM 131 H UNK 0 -14.864 -0.339 -0.988 0.00 0.00 H+0 HETATM 132 H UNK 0 -14.378 -0.001 1.396 0.00 0.00 H+0 HETATM 133 H UNK 0 -13.968 1.755 3.102 0.00 0.00 H+0 HETATM 134 H UNK 0 -12.490 4.955 2.345 0.00 0.00 H+0 HETATM 135 H UNK 0 -12.360 4.260 0.080 0.00 0.00 H+0 HETATM 136 H UNK 0 -12.785 2.554 -1.616 0.00 0.00 H+0 HETATM 137 H UNK 0 -9.102 -1.628 -3.676 0.00 0.00 H+0 HETATM 138 H UNK 0 -8.809 -2.153 -2.050 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.859 0.939 0.842 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.883 0.770 1.179 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.004 -0.791 1.192 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.554 0.577 2.327 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.424 2.216 -0.218 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.161 2.914 0.824 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.817 2.610 -0.949 0.00 0.00 H+0 HETATM 146 H UNK 0 4.842 2.334 0.282 0.00 0.00 H+0 HETATM 147 H UNK 0 5.546 2.539 2.392 0.00 0.00 H+0 HETATM 148 H UNK 0 3.901 2.252 2.948 0.00 0.00 H+0 HETATM 149 H UNK 0 5.029 0.847 2.799 0.00 0.00 H+0 HETATM 150 H UNK 0 2.145 1.806 1.627 0.00 0.00 H+0 HETATM 151 H UNK 0 2.340 2.015 -0.146 0.00 0.00 H+0 HETATM 152 H UNK 0 2.901 3.313 0.940 0.00 0.00 H+0 CONECT 1 2 74 75 76 CONECT 2 1 3 77 78 CONECT 3 2 4 79 80 CONECT 4 3 5 81 82 CONECT 5 4 6 83 84 CONECT 6 5 7 85 86 CONECT 7 6 8 87 CONECT 8 7 9 88 CONECT 9 8 10 89 90 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 91 CONECT 13 12 14 21 92 CONECT 14 13 15 93 94 CONECT 15 14 16 20 CONECT 16 15 17 95 CONECT 17 16 18 96 CONECT 18 17 19 97 CONECT 19 18 20 98 CONECT 20 19 15 99 CONECT 21 13 22 23 CONECT 22 21 CONECT 23 21 24 100 CONECT 24 23 25 71 101 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 102 CONECT 28 27 29 31 103 CONECT 29 28 30 104 105 CONECT 30 29 106 CONECT 31 28 32 33 107 CONECT 32 31 108 CONECT 33 31 34 109 110 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 111 CONECT 37 36 38 68 112 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 113 CONECT 41 40 42 67 114 CONECT 42 41 43 115 CONECT 43 42 44 116 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 117 CONECT 47 46 48 51 118 CONECT 48 47 49 50 119 CONECT 49 48 120 121 122 CONECT 50 48 123 124 125 CONECT 51 47 52 53 CONECT 52 51 CONECT 53 51 54 55 CONECT 54 53 126 127 128 CONECT 55 53 56 64 129 CONECT 56 55 57 130 131 CONECT 57 56 58 63 CONECT 58 57 59 132 CONECT 59 58 60 133 CONECT 60 59 61 62 CONECT 61 60 134 CONECT 62 60 63 135 CONECT 63 62 57 136 CONECT 64 55 65 66 CONECT 65 64 CONECT 66 64 67 CONECT 67 66 41 137 138 CONECT 68 37 69 70 139 CONECT 69 68 140 141 142 CONECT 70 68 143 144 145 CONECT 71 24 72 73 146 CONECT 72 71 147 148 149 CONECT 73 71 150 151 152 CONECT 74 1 CONECT 75 1 CONECT 76 1 CONECT 77 2 CONECT 78 2 CONECT 79 3 CONECT 80 3 CONECT 81 4 CONECT 82 4 CONECT 83 5 CONECT 84 5 CONECT 85 6 CONECT 86 6 CONECT 87 7 CONECT 88 8 CONECT 89 9 CONECT 90 9 CONECT 91 12 CONECT 92 13 CONECT 93 14 CONECT 94 14 CONECT 95 16 CONECT 96 17 CONECT 97 18 CONECT 98 19 CONECT 99 20 CONECT 100 23 CONECT 101 24 CONECT 102 27 CONECT 103 28 CONECT 104 29 CONECT 105 29 CONECT 106 30 CONECT 107 31 CONECT 108 32 CONECT 109 33 CONECT 110 33 CONECT 111 36 CONECT 112 37 CONECT 113 40 CONECT 114 41 CONECT 115 42 CONECT 116 43 CONECT 117 46 CONECT 118 47 CONECT 119 48 CONECT 120 49 CONECT 121 49 CONECT 122 49 CONECT 123 50 CONECT 124 50 CONECT 125 50 CONECT 126 54 CONECT 127 54 CONECT 128 54 CONECT 129 55 CONECT 130 56 CONECT 131 56 CONECT 132 58 CONECT 133 59 CONECT 134 61 CONECT 135 62 CONECT 136 63 CONECT 137 67 CONECT 138 67 CONECT 139 68 CONECT 140 69 CONECT 141 69 CONECT 142 69 CONECT 143 70 CONECT 144 70 CONECT 145 70 CONECT 146 71 CONECT 147 72 CONECT 148 72 CONECT 149 72 CONECT 150 73 CONECT 151 73 CONECT 152 73 MASTER 0 0 0 0 0 0 0 0 152 0 308 0 END SMILES for NP0011368 (Thalassospiramide A5)[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])C2=C([H])C([H])=C([H])C([H])=C2[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 NP0011368 (Thalassospiramide A5)InChI=1S/C54H79N7O12/c1-9-10-11-12-13-14-18-21-44(65)56-40(28-36-19-16-15-17-20-36)50(68)60-48(34(4)5)52(70)57-41(31-62)43(64)30-46(67)59-47(33(2)3)51(69)55-38-24-27-45(66)58-49(35(6)7)53(71)61(8)42(54(72)73-32-38)29-37-22-25-39(63)26-23-37/h14-20,22-27,33-35,38,40-43,47-49,62-64H,9-13,21,28-32H2,1-8H3,(H,55,69)(H,56,65)(H,57,70)(H,58,66)(H,59,67)(H,60,68)/b18-14-,27-24-/t38-,40+,41+,42+,43+,47+,48+,49+/m1/s1 3D Structure for NP0011368 (Thalassospiramide A5) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H79N7O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1018.2630 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1017.57867 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-phenylethyl]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-phenylethyl]dec-3-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCC\C=C/CC(=O)N[C@@H](CC1=CC=CC=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/C54H79N7O12/c1-9-10-11-12-13-14-18-21-44(65)56-40(28-36-19-16-15-17-20-36)50(68)60-48(34(4)5)52(70)57-41(31-62)43(64)30-46(67)59-47(33(2)3)51(69)55-38-24-27-45(66)58-49(35(6)7)53(71)61(8)42(54(72)73-32-38)29-37-22-25-39(63)26-23-37/h14-20,22-27,33-35,38,40-43,47-49,62-64H,9-13,21,28-32H2,1-8H3,(H,55,69)(H,56,65)(H,57,70)(H,58,66)(H,59,67)(H,60,68)/b18-14-,27-24-/t38-,40+,41+,42+,43+,47+,48+,49+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IVBBMPWCSBTTHK-FRUYCSHHSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
