Showing NP-Card for Iturin A4 (NP0006281)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:20:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-03 04:19:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006281 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/1598 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Iturin A4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Iturin A4 is found in Bacillus and Bacillus amyloliquefaciens strain RC-2. Iturin A4 was first documented in 2024 (PMID: 38319739). Based on a literature review a small amount of articles have been published on Iturin A4. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0006281 (Iturin A4)
Mrv1652307012119043D
151153 0 0 0 0 999 V2000
13.1548 0.5016 -0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0284 1.4999 -0.6269 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2680 2.3685 0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6831 0.7913 -0.5607 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6384 -0.1742 0.5948 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3503 -0.9095 0.7265 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0480 -1.7299 -0.4879 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7655 -2.4844 -0.3866 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5390 -1.6309 -0.2040 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4108 -0.7219 -1.3736 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2174 0.2084 -1.3429 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9839 -0.6069 -1.2853 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6814 0.1320 -1.2861 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4498 1.0756 -0.1616 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3642 2.4928 -0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4598 3.0952 -0.7680 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1764 3.2144 -0.8362 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0115 3.2440 0.0631 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3903 4.0510 1.2652 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7804 5.4191 1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0592 6.0155 -0.2299 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8899 6.1983 2.0217 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1593 3.7201 -0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8604 4.6067 -1.5900 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5091 3.3698 -0.5875 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4557 3.4414 0.4581 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5331 4.7523 1.2102 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8795 5.9096 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2010 6.1990 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5899 7.2599 -0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6276 8.0783 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9788 9.1823 -2.0058 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3046 7.7840 -0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8983 6.7194 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4119 2.3695 1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2884 2.0536 1.9473 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5205 1.6563 1.9703 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4910 0.9139 1.1458 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8299 0.8494 1.8588 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3690 2.2087 2.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6278 2.3404 2.7324 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7395 3.2354 1.7696 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9785 -0.4637 0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3121 -0.9116 1.9692 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1253 -1.2998 -0.1658 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2829 -1.9052 -0.7167 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4572 -1.6234 -2.2003 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5813 -0.1780 -2.5405 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7455 0.4713 -1.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9298 1.8849 -1.9596 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6832 -0.1750 -1.3793 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4531 -3.3510 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3355 -3.8952 -1.2004 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8535 -4.1826 0.5052 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4853 -4.9221 1.6378 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0217 -6.3478 1.2997 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5669 -6.0868 1.0601 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4715 -4.5924 0.6660 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6458 -4.5060 -0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2689 -4.0576 -1.5832 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3145 -4.8358 -0.7367 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1711 -4.6379 0.1000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0252 -5.6608 1.2093 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8976 -6.9732 0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8765 -7.9715 0.8330 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0511 -7.2525 -0.1926 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0012 -3.2458 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0747 -2.5447 0.5749 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1585 -2.6115 0.9984 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4166 -2.4420 0.3390 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3479 -3.6251 0.5507 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5629 -3.7483 1.9280 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3248 -2.0291 -1.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0136 -2.9034 -1.9731 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5513 -0.7261 -1.5835 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0463 1.0553 -1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8477 -0.1734 -1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3815 -0.0276 0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0157 2.1497 -1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1111 3.0635 0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6392 1.7756 1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3494 2.9424 0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5206 0.3436 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9150 1.6037 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5272 -0.8288 0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7460 0.4576 1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4417 -1.6074 1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5406 -0.1638 0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1433 -1.1476 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8621 -2.5171 -0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8845 -3.2608 0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6275 -3.0204 -1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6791 -2.3232 -0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6860 -1.0334 0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2752 -1.3336 -2.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3622 -0.1376 -1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3527 0.8760 -0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3052 0.8249 -2.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0267 -1.3839 -2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0334 -1.1852 -0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7600 0.7983 -2.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4367 0.8302 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1430 0.9454 0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0594 3.7822 -1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1038 2.1519 0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1994 3.5334 1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4846 4.0059 1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4308 6.7628 -0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8928 5.7752 -0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9268 2.9604 -1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5248 3.3492 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6603 4.9199 1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3916 4.6277 1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0184 5.5780 0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6370 7.4661 -0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1338 10.0903 -1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5347 8.4202 -1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8596 6.5045 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7230 1.5991 3.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6556 1.4916 0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5443 0.3635 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7939 0.2479 2.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7625 1.8461 3.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3987 2.8953 2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2118 -1.5214 -0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2237 -1.4519 -0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7439 -2.1649 -2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4579 -2.0861 -2.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6736 -0.0698 -3.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6765 0.4133 -2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8081 2.2986 -2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1716 2.4945 -1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0409 -4.6079 2.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5638 -4.9759 1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1072 -6.9393 2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5643 -6.7700 0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2737 -6.7028 0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9434 -6.3389 1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0292 -4.1274 1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0981 -5.3305 -1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2267 -4.8301 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0047 -5.4403 1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7156 -5.5666 2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1904 -8.2274 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3194 -8.4901 0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0909 -2.1800 1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9767 -1.5811 0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0281 -4.5504 0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3597 -3.4080 0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7790 -4.7043 2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7780 -0.3852 -2.2500 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
2 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
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 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
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
18 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
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27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 2 0 0 0 0
26 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 1 0 0 0 0
40 41 1 0 0 0 0
40 42 2 0 0 0 0
38 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 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
49 50 1 0 0 0 0
49 51 2 0 0 0 0
46 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
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 2 0 0 0 0
62 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
70 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 13 1 0 0 0 0
34 28 1 0 0 0 0
58 54 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
2 79 1 6 0 0 0
3 80 1 0 0 0 0
3 81 1 0 0 0 0
3 82 1 0 0 0 0
4 83 1 0 0 0 0
4 84 1 0 0 0 0
5 85 1 0 0 0 0
5 86 1 0 0 0 0
6 87 1 0 0 0 0
6 88 1 0 0 0 0
7 89 1 0 0 0 0
7 90 1 0 0 0 0
8 91 1 0 0 0 0
8 92 1 0 0 0 0
9 93 1 0 0 0 0
9 94 1 0 0 0 0
10 95 1 0 0 0 0
10 96 1 0 0 0 0
11 97 1 0 0 0 0
11 98 1 0 0 0 0
12 99 1 0 0 0 0
12100 1 0 0 0 0
13101 1 6 0 0 0
14102 1 0 0 0 0
14103 1 0 0 0 0
17104 1 0 0 0 0
18105 1 1 0 0 0
19106 1 0 0 0 0
19107 1 0 0 0 0
21108 1 0 0 0 0
21109 1 0 0 0 0
25110 1 0 0 0 0
26111 1 6 0 0 0
27112 1 0 0 0 0
27113 1 0 0 0 0
29114 1 0 0 0 0
30115 1 0 0 0 0
32116 1 0 0 0 0
33117 1 0 0 0 0
34118 1 0 0 0 0
37119 1 0 0 0 0
38120 1 6 0 0 0
39121 1 0 0 0 0
39122 1 0 0 0 0
41123 1 0 0 0 0
41124 1 0 0 0 0
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46126 1 1 0 0 0
47127 1 0 0 0 0
47128 1 0 0 0 0
48129 1 0 0 0 0
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50131 1 0 0 0 0
50132 1 0 0 0 0
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61140 1 0 0 0 0
62141 1 6 0 0 0
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63143 1 0 0 0 0
65144 1 0 0 0 0
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69146 1 0 0 0 0
70147 1 1 0 0 0
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71149 1 0 0 0 0
72150 1 0 0 0 0
75151 1 0 0 0 0
M END
3D MOL for NP0006281 (Iturin A4)
RDKit 3D
151153 0 0 0 0 0 0 0 0999 V2000
13.1548 0.5016 -0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0284 1.4999 -0.6269 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2680 2.3685 0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6831 0.7913 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6384 -0.1742 0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3503 -0.9095 0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0480 -1.7299 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7655 -2.4844 -0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5390 -1.6309 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4108 -0.7219 -1.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2174 0.2084 -1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9839 -0.6069 -1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6814 0.1320 -1.2861 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4498 1.0756 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3642 2.4928 -0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4598 3.0952 -0.7680 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1764 3.2144 -0.8362 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0115 3.2440 0.0631 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3903 4.0510 1.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7804 5.4191 1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0592 6.0155 -0.2299 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8899 6.1983 2.0217 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1593 3.7201 -0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8604 4.6067 -1.5900 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5091 3.3698 -0.5875 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4557 3.4414 0.4581 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5331 4.7523 1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8795 5.9096 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2010 6.1990 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5899 7.2599 -0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6276 8.0783 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9788 9.1823 -2.0058 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3046 7.7840 -0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8983 6.7194 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4119 2.3695 1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2884 2.0536 1.9473 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5205 1.6563 1.9703 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4910 0.9139 1.1458 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8299 0.8494 1.8588 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3690 2.2087 2.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6278 2.3404 2.7324 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7395 3.2354 1.7696 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9785 -0.4637 0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3121 -0.9116 1.9692 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1253 -1.2998 -0.1658 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2829 -1.9052 -0.7167 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4572 -1.6234 -2.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5813 -0.1780 -2.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7455 0.4713 -1.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9298 1.8849 -1.9596 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6832 -0.1750 -1.3793 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4531 -3.3510 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3355 -3.8952 -1.2004 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8535 -4.1826 0.5052 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4853 -4.9221 1.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0217 -6.3478 1.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5669 -6.0868 1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4715 -4.5924 0.6660 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6458 -4.5060 -0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2689 -4.0576 -1.5832 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3145 -4.8358 -0.7367 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1711 -4.6379 0.1000 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.8976 -6.9732 0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4166 -2.4420 0.3390 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3479 -3.6251 0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.8477 -0.1734 -1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3815 -0.0276 0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0157 2.1497 -1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1111 3.0635 0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6392 1.7756 1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3494 2.9424 0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5206 0.3436 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9150 1.6037 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5272 -0.8288 0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7460 0.4576 1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.6791 -2.3232 -0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6860 -1.0334 0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2752 -1.3336 -2.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3622 -0.1376 -1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3527 0.8760 -0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3052 0.8249 -2.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0267 -1.3839 -2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0334 -1.1852 -0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7600 0.7983 -2.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4367 0.8302 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1430 0.9454 0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0594 3.7822 -1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1994 3.5334 1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4846 4.0059 1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4308 6.7628 -0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8928 5.7752 -0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9268 2.9604 -1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5248 3.3492 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6603 4.9199 1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3916 4.6277 1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0184 5.5780 0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6370 7.4661 -0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1338 10.0903 -1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2737 -6.7028 0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0909 -2.1800 1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0281 -4.5504 0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3597 -3.4080 0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7790 -4.7043 2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7780 -0.3852 -2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 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 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
20 22 2 0
18 23 1 0
23 24 2 0
23 25 1 0
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29 30 1 0
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31 32 1 0
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33 34 2 0
26 35 1 0
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35 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
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38 43 1 0
43 44 2 0
43 45 1 0
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49 50 1 0
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75 13 1 0
34 28 1 0
58 54 1 0
1 76 1 0
1 77 1 0
1 78 1 0
2 79 1 6
3 80 1 0
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4 83 1 0
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6 87 1 0
6 88 1 0
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11 97 1 0
11 98 1 0
12 99 1 0
12100 1 0
13101 1 6
14102 1 0
14103 1 0
17104 1 0
18105 1 1
19106 1 0
19107 1 0
21108 1 0
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25110 1 0
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27112 1 0
27113 1 0
29114 1 0
30115 1 0
32116 1 0
33117 1 0
34118 1 0
37119 1 0
38120 1 6
39121 1 0
39122 1 0
41123 1 0
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50131 1 0
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65144 1 0
65145 1 0
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70147 1 1
71148 1 0
71149 1 0
72150 1 0
75151 1 0
M END
3D SDF for NP0006281 (Iturin A4)
Mrv1652307012119043D
151153 0 0 0 0 999 V2000
13.1548 0.5016 -0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0284 1.4999 -0.6269 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2680 2.3685 0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6831 0.7913 -0.5607 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6384 -0.1742 0.5948 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3503 -0.9095 0.7265 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0480 -1.7299 -0.4879 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7655 -2.4844 -0.3866 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5390 -1.6309 -0.2040 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4108 -0.7219 -1.3736 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2174 0.2084 -1.3429 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9839 -0.6069 -1.2853 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6814 0.1320 -1.2861 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4498 1.0756 -0.1616 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3642 2.4928 -0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4598 3.0952 -0.7680 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1764 3.2144 -0.8362 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0115 3.2440 0.0631 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3903 4.0510 1.2652 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7804 5.4191 1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0592 6.0155 -0.2299 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8899 6.1983 2.0217 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1593 3.7201 -0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8604 4.6067 -1.5900 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5091 3.3698 -0.5875 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4557 3.4414 0.4581 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5331 4.7523 1.2102 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8795 5.9096 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2010 6.1990 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5899 7.2599 -0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3121 -0.9116 1.9692 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2829 -1.9052 -0.7167 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4572 -1.6234 -2.2003 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5813 -0.1780 -2.5405 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7455 0.4713 -1.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9298 1.8849 -1.9596 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6832 -0.1750 -1.3793 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4531 -3.3510 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3355 -3.8952 -1.2004 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8535 -4.1826 0.5052 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4853 -4.9221 1.6378 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0217 -6.3478 1.2997 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5669 -6.0868 1.0601 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.6458 -4.5060 -0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2689 -4.0576 -1.5832 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3145 -4.8358 -0.7367 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1711 -4.6379 0.1000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0252 -5.6608 1.2093 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8976 -6.9732 0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8765 -7.9715 0.8330 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0511 -7.2525 -0.1926 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0012 -3.2458 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0747 -2.5447 0.5749 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1585 -2.6115 0.9984 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4166 -2.4420 0.3390 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3479 -3.6251 0.5507 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5629 -3.7483 1.9280 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3248 -2.0291 -1.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0136 -2.9034 -1.9731 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5513 -0.7261 -1.5835 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0463 1.0553 -1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8477 -0.1734 -1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.0157 2.1497 -1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1111 3.0635 0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6392 1.7756 1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3494 2.9424 0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5206 0.3436 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.7460 0.4576 1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.5406 -0.1638 0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.8621 -2.5171 -0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8845 -3.2608 0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6275 -3.0204 -1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.6860 -1.0334 0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2752 -1.3336 -2.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3622 -0.1376 -1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3527 0.8760 -0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3052 0.8249 -2.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0267 -1.3839 -2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0334 -1.1852 -0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7600 0.7983 -2.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4367 0.8302 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1430 0.9454 0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0594 3.7822 -1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1038 2.1519 0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1994 3.5334 1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4846 4.0059 1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4308 6.7628 -0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8928 5.7752 -0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7780 -0.3852 -2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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2 4 1 0 0 0 0
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10 11 1 0 0 0 0
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13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
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18 23 1 0 0 0 0
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31 32 1 0 0 0 0
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26 35 1 0 0 0 0
35 36 2 0 0 0 0
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38 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 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
49 50 1 0 0 0 0
49 51 2 0 0 0 0
46 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
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 2 0 0 0 0
62 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
70 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 13 1 0 0 0 0
34 28 1 0 0 0 0
58 54 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
2 79 1 6 0 0 0
3 80 1 0 0 0 0
3 81 1 0 0 0 0
3 82 1 0 0 0 0
4 83 1 0 0 0 0
4 84 1 0 0 0 0
5 85 1 0 0 0 0
5 86 1 0 0 0 0
6 87 1 0 0 0 0
6 88 1 0 0 0 0
7 89 1 0 0 0 0
7 90 1 0 0 0 0
8 91 1 0 0 0 0
8 92 1 0 0 0 0
9 93 1 0 0 0 0
9 94 1 0 0 0 0
10 95 1 0 0 0 0
10 96 1 0 0 0 0
11 97 1 0 0 0 0
11 98 1 0 0 0 0
12 99 1 0 0 0 0
12100 1 0 0 0 0
13101 1 6 0 0 0
14102 1 0 0 0 0
14103 1 0 0 0 0
17104 1 0 0 0 0
18105 1 1 0 0 0
19106 1 0 0 0 0
19107 1 0 0 0 0
21108 1 0 0 0 0
21109 1 0 0 0 0
25110 1 0 0 0 0
26111 1 6 0 0 0
27112 1 0 0 0 0
27113 1 0 0 0 0
29114 1 0 0 0 0
30115 1 0 0 0 0
32116 1 0 0 0 0
33117 1 0 0 0 0
34118 1 0 0 0 0
37119 1 0 0 0 0
38120 1 6 0 0 0
39121 1 0 0 0 0
39122 1 0 0 0 0
41123 1 0 0 0 0
41124 1 0 0 0 0
45125 1 0 0 0 0
46126 1 1 0 0 0
47127 1 0 0 0 0
47128 1 0 0 0 0
48129 1 0 0 0 0
48130 1 0 0 0 0
50131 1 0 0 0 0
50132 1 0 0 0 0
55133 1 0 0 0 0
55134 1 0 0 0 0
56135 1 0 0 0 0
56136 1 0 0 0 0
57137 1 0 0 0 0
57138 1 0 0 0 0
58139 1 1 0 0 0
61140 1 0 0 0 0
62141 1 6 0 0 0
63142 1 0 0 0 0
63143 1 0 0 0 0
65144 1 0 0 0 0
65145 1 0 0 0 0
69146 1 0 0 0 0
70147 1 1 0 0 0
71148 1 0 0 0 0
71149 1 0 0 0 0
72150 1 0 0 0 0
75151 1 0 0 0 0
M END
> <DATABASE_ID>
NP0006281
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[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])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C49H76N12O14/c1-27(2)11-8-6-4-3-5-7-9-12-29-22-42(68)55-33(23-39(51)65)44(70)57-32(21-28-14-16-30(63)17-15-28)43(69)58-34(24-40(52)66)45(71)56-31(18-19-38(50)64)49(75)61-20-10-13-37(61)48(74)59-35(25-41(53)67)46(72)60-36(26-62)47(73)54-29/h14-17,27,29,31-37,62-63H,3-13,18-26H2,1-2H3,(H2,50,64)(H2,51,65)(H2,52,66)(H2,53,67)(H,54,73)(H,55,68)(H,56,71)(H,57,70)(H,58,69)(H,59,74)(H,60,72)/t29-,31+,32-,33+,34-,35-,36+,37+/m1/s1
> <INCHI_KEY>
VOKIDQKEGUPZBD-BKHQMSGASA-N
> <FORMULA>
C49H76N12O14
> <MOLECULAR_WEIGHT>
1057.217
> <EXACT_MASS>
1056.560395175
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
151
> <JCHEM_AVERAGE_POLARIZABILITY>
111.31975565607101
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3R,6S,9R,13S,16R,19R,22S,27aS)-3,13,19-tris(carbamoylmethyl)-6-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-9-(10-methylundecyl)-1,4,7,11,14,17,20,23-octaoxo-hexacosahydro-1H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanamide
> <ALOGPS_LOGP>
-0.20
> <JCHEM_LOGP>
-4.324509216333333
> <ALOGPS_LOGS>
-4.46
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.343497966436558
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.496528825789037
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8443920553902426
> <JCHEM_POLAR_SURFACE_AREA>
436.8299999999999
> <JCHEM_REFRACTIVITY>
265.50320000000016
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.65e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3R,6S,9R,13S,16R,19R,22S,27aS)-3,13,19-tris(carbamoylmethyl)-6-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-9-(10-methylundecyl)-1,4,7,11,14,17,20,23-octaoxo-octadecahydro-2H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0006281 (Iturin A4)
RDKit 3D
151153 0 0 0 0 0 0 0 0999 V2000
13.1548 0.5016 -0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0284 1.4999 -0.6269 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2680 2.3685 0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6831 0.7913 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6384 -0.1742 0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3503 -0.9095 0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0480 -1.7299 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7655 -2.4844 -0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5390 -1.6309 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4108 -0.7219 -1.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2174 0.2084 -1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9839 -0.6069 -1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6814 0.1320 -1.2861 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4498 1.0756 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3642 2.4928 -0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4598 3.0952 -0.7680 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1764 3.2144 -0.8362 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0115 3.2440 0.0631 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3903 4.0510 1.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7804 5.4191 1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0592 6.0155 -0.2299 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8899 6.1983 2.0217 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1593 3.7201 -0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8604 4.6067 -1.5900 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5091 3.3698 -0.5875 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4557 3.4414 0.4581 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5331 4.7523 1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8795 5.9096 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2010 6.1990 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5899 7.2599 -0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6276 8.0783 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9788 9.1823 -2.0058 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3046 7.7840 -0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8983 6.7194 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4119 2.3695 1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2884 2.0536 1.9473 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5205 1.6563 1.9703 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4910 0.9139 1.1458 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8299 0.8494 1.8588 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3690 2.2087 2.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6278 2.3404 2.7324 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7395 3.2354 1.7696 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9785 -0.4637 0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3121 -0.9116 1.9692 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1253 -1.2998 -0.1658 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2829 -1.9052 -0.7167 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4572 -1.6234 -2.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5813 -0.1780 -2.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7455 0.4713 -1.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9298 1.8849 -1.9596 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6832 -0.1750 -1.3793 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4531 -3.3510 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3355 -3.8952 -1.2004 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8535 -4.1826 0.5052 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4853 -4.9221 1.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0217 -6.3478 1.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5669 -6.0868 1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4715 -4.5924 0.6660 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6458 -4.5060 -0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2689 -4.0576 -1.5832 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3145 -4.8358 -0.7367 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1711 -4.6379 0.1000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0252 -5.6608 1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8976 -6.9732 0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8765 -7.9715 0.8330 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0511 -7.2525 -0.1926 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0012 -3.2458 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0747 -2.5447 0.5749 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1585 -2.6115 0.9984 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4166 -2.4420 0.3390 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3479 -3.6251 0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5629 -3.7483 1.9280 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3248 -2.0291 -1.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0136 -2.9034 -1.9731 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5513 -0.7261 -1.5835 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0463 1.0553 -1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8477 -0.1734 -1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3815 -0.0276 0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0157 2.1497 -1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1111 3.0635 0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6392 1.7756 1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3494 2.9424 0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5206 0.3436 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9150 1.6037 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5272 -0.8288 0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7460 0.4576 1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4417 -1.6074 1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5406 -0.1638 0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1433 -1.1476 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8621 -2.5171 -0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8845 -3.2608 0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6275 -3.0204 -1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6791 -2.3232 -0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6860 -1.0334 0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2752 -1.3336 -2.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3622 -0.1376 -1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3527 0.8760 -0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3052 0.8249 -2.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0267 -1.3839 -2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0334 -1.1852 -0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7600 0.7983 -2.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4367 0.8302 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1430 0.9454 0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0594 3.7822 -1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1038 2.1519 0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1994 3.5334 1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4846 4.0059 1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4308 6.7628 -0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8928 5.7752 -0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9268 2.9604 -1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5248 3.3492 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6603 4.9199 1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3916 4.6277 1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0184 5.5780 0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6370 7.4661 -0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1338 10.0903 -1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5347 8.4202 -1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8596 6.5045 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7230 1.5991 3.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6556 1.4916 0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5443 0.3635 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7939 0.2479 2.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7625 1.8461 3.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3987 2.8953 2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2118 -1.5214 -0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2237 -1.4519 -0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7439 -2.1649 -2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6765 0.4133 -2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8081 2.2986 -2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0409 -4.6079 2.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5638 -4.9759 1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9434 -6.3389 1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0047 -5.4403 1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0909 -2.1800 1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9767 -1.5811 0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0281 -4.5504 0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3597 -3.4080 0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7790 -4.7043 2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7780 -0.3852 -2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 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 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
20 22 2 0
18 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
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28 29 2 0
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26 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
40 42 2 0
38 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
49 51 2 0
46 52 1 0
52 53 2 0
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55 56 1 0
56 57 1 0
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61 62 1 0
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63 64 1 0
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62 67 1 0
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70 71 1 0
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75 13 1 0
34 28 1 0
58 54 1 0
1 76 1 0
1 77 1 0
1 78 1 0
2 79 1 6
3 80 1 0
3 81 1 0
3 82 1 0
4 83 1 0
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5 86 1 0
6 87 1 0
6 88 1 0
7 89 1 0
7 90 1 0
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8 92 1 0
9 93 1 0
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10 95 1 0
10 96 1 0
11 97 1 0
11 98 1 0
12 99 1 0
12100 1 0
13101 1 6
14102 1 0
14103 1 0
17104 1 0
18105 1 1
19106 1 0
19107 1 0
21108 1 0
21109 1 0
25110 1 0
26111 1 6
27112 1 0
27113 1 0
29114 1 0
30115 1 0
32116 1 0
33117 1 0
34118 1 0
37119 1 0
38120 1 6
39121 1 0
39122 1 0
41123 1 0
41124 1 0
45125 1 0
46126 1 1
47127 1 0
47128 1 0
48129 1 0
48130 1 0
50131 1 0
50132 1 0
55133 1 0
55134 1 0
56135 1 0
56136 1 0
57137 1 0
57138 1 0
58139 1 1
61140 1 0
62141 1 6
63142 1 0
63143 1 0
65144 1 0
65145 1 0
69146 1 0
70147 1 1
71148 1 0
71149 1 0
72150 1 0
75151 1 0
M END
PDB for NP0006281 (Iturin A4)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 13.155 0.502 -0.807 0.00 0.00 C+0 HETATM 2 C UNK 0 12.028 1.500 -0.627 0.00 0.00 C+0 HETATM 3 C UNK 0 12.268 2.369 0.579 0.00 0.00 C+0 HETATM 4 C UNK 0 10.683 0.791 -0.561 0.00 0.00 C+0 HETATM 5 C UNK 0 10.638 -0.174 0.595 0.00 0.00 C+0 HETATM 6 C UNK 0 9.350 -0.910 0.727 0.00 0.00 C+0 HETATM 7 C UNK 0 9.048 -1.730 -0.488 0.00 0.00 C+0 HETATM 8 C UNK 0 7.766 -2.484 -0.387 0.00 0.00 C+0 HETATM 9 C UNK 0 6.539 -1.631 -0.204 0.00 0.00 C+0 HETATM 10 C UNK 0 6.411 -0.722 -1.374 0.00 0.00 C+0 HETATM 11 C UNK 0 5.217 0.208 -1.343 0.00 0.00 C+0 HETATM 12 C UNK 0 3.984 -0.607 -1.285 0.00 0.00 C+0 HETATM 13 C UNK 0 2.681 0.132 -1.286 0.00 0.00 C+0 HETATM 14 C UNK 0 2.450 1.076 -0.162 0.00 0.00 C+0 HETATM 15 C UNK 0 2.364 2.493 -0.598 0.00 0.00 C+0 HETATM 16 O UNK 0 3.460 3.095 -0.768 0.00 0.00 O+0 HETATM 17 N UNK 0 1.176 3.214 -0.836 0.00 0.00 N+0 HETATM 18 C UNK 0 0.012 3.244 0.063 0.00 0.00 C+0 HETATM 19 C UNK 0 0.390 4.051 1.265 0.00 0.00 C+0 HETATM 20 C UNK 0 0.780 5.419 1.001 0.00 0.00 C+0 HETATM 21 N UNK 0 1.059 6.016 -0.230 0.00 0.00 N+0 HETATM 22 O UNK 0 0.890 6.198 2.022 0.00 0.00 O+0 HETATM 23 C UNK 0 -1.159 3.720 -0.689 0.00 0.00 C+0 HETATM 24 O UNK 0 -0.860 4.607 -1.590 0.00 0.00 O+0 HETATM 25 N UNK 0 -2.509 3.370 -0.588 0.00 0.00 N+0 HETATM 26 C UNK 0 -3.456 3.441 0.458 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.533 4.752 1.210 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.880 5.910 0.361 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.201 6.199 0.103 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.590 7.260 -0.665 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.628 8.078 -1.208 0.00 0.00 C+0 HETATM 32 O UNK 0 -4.979 9.182 -2.006 0.00 0.00 O+0 HETATM 33 C UNK 0 -3.305 7.784 -0.946 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.898 6.719 -0.174 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.412 2.369 1.473 0.00 0.00 C+0 HETATM 36 O UNK 0 -2.288 2.054 1.947 0.00 0.00 O+0 HETATM 37 N UNK 0 -4.521 1.656 1.970 0.00 0.00 N+0 HETATM 38 C UNK 0 -5.491 0.914 1.146 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.830 0.849 1.859 0.00 0.00 C+0 HETATM 40 C UNK 0 -7.369 2.209 2.104 0.00 0.00 C+0 HETATM 41 N UNK 0 -8.628 2.340 2.732 0.00 0.00 N+0 HETATM 42 O UNK 0 -6.739 3.235 1.770 0.00 0.00 O+0 HETATM 43 C UNK 0 -4.979 -0.464 0.950 0.00 0.00 C+0 HETATM 44 O UNK 0 -4.312 -0.912 1.969 0.00 0.00 O+0 HETATM 45 N UNK 0 -5.125 -1.300 -0.166 0.00 0.00 N+0 HETATM 46 C UNK 0 -6.283 -1.905 -0.717 0.00 0.00 C+0 HETATM 47 C UNK 0 -6.457 -1.623 -2.200 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.581 -0.178 -2.541 0.00 0.00 C+0 HETATM 49 C UNK 0 -7.745 0.471 -1.948 0.00 0.00 C+0 HETATM 50 N UNK 0 -7.930 1.885 -1.960 0.00 0.00 N+0 HETATM 51 O UNK 0 -8.683 -0.175 -1.379 0.00 0.00 O+0 HETATM 52 C UNK 0 -6.453 -3.351 -0.424 0.00 0.00 C+0 HETATM 53 O UNK 0 -7.335 -3.895 -1.200 0.00 0.00 O+0 HETATM 54 N UNK 0 -5.854 -4.183 0.505 0.00 0.00 N+0 HETATM 55 C UNK 0 -6.485 -4.922 1.638 0.00 0.00 C+0 HETATM 56 C UNK 0 -6.022 -6.348 1.300 0.00 0.00 C+0 HETATM 57 C UNK 0 -4.567 -6.087 1.060 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.471 -4.592 0.666 0.00 0.00 C+0 HETATM 59 C UNK 0 -3.646 -4.506 -0.550 0.00 0.00 C+0 HETATM 60 O UNK 0 -4.269 -4.058 -1.583 0.00 0.00 O+0 HETATM 61 N UNK 0 -2.314 -4.836 -0.737 0.00 0.00 N+0 HETATM 62 C UNK 0 -1.171 -4.638 0.100 0.00 0.00 C+0 HETATM 63 C UNK 0 -1.025 -5.661 1.209 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.898 -6.973 0.576 0.00 0.00 C+0 HETATM 65 N UNK 0 -1.877 -7.971 0.833 0.00 0.00 N+0 HETATM 66 O UNK 0 0.051 -7.253 -0.193 0.00 0.00 O+0 HETATM 67 C UNK 0 -1.001 -3.246 0.569 0.00 0.00 C+0 HETATM 68 O UNK 0 -2.075 -2.545 0.575 0.00 0.00 O+0 HETATM 69 N UNK 0 0.159 -2.611 0.998 0.00 0.00 N+0 HETATM 70 C UNK 0 1.417 -2.442 0.339 0.00 0.00 C+0 HETATM 71 C UNK 0 2.348 -3.625 0.551 0.00 0.00 C+0 HETATM 72 O UNK 0 2.563 -3.748 1.928 0.00 0.00 O+0 HETATM 73 C UNK 0 1.325 -2.029 -1.085 0.00 0.00 C+0 HETATM 74 O UNK 0 1.014 -2.903 -1.973 0.00 0.00 O+0 HETATM 75 N UNK 0 1.551 -0.726 -1.583 0.00 0.00 N+0 HETATM 76 H UNK 0 14.046 1.055 -1.114 0.00 0.00 H+0 HETATM 77 H UNK 0 12.848 -0.173 -1.619 0.00 0.00 H+0 HETATM 78 H UNK 0 13.382 -0.028 0.141 0.00 0.00 H+0 HETATM 79 H UNK 0 12.016 2.150 -1.521 0.00 0.00 H+0 HETATM 80 H UNK 0 13.111 3.063 0.337 0.00 0.00 H+0 HETATM 81 H UNK 0 12.639 1.776 1.445 0.00 0.00 H+0 HETATM 82 H UNK 0 11.349 2.942 0.806 0.00 0.00 H+0 HETATM 83 H UNK 0 10.521 0.344 -1.543 0.00 0.00 H+0 HETATM 84 H UNK 0 9.915 1.604 -0.436 0.00 0.00 H+0 HETATM 85 H UNK 0 11.527 -0.829 0.587 0.00 0.00 H+0 HETATM 86 H UNK 0 10.746 0.458 1.523 0.00 0.00 H+0 HETATM 87 H UNK 0 9.442 -1.607 1.583 0.00 0.00 H+0 HETATM 88 H UNK 0 8.541 -0.164 0.866 0.00 0.00 H+0 HETATM 89 H UNK 0 9.143 -1.148 -1.427 0.00 0.00 H+0 HETATM 90 H UNK 0 9.862 -2.517 -0.543 0.00 0.00 H+0 HETATM 91 H UNK 0 7.885 -3.261 0.386 0.00 0.00 H+0 HETATM 92 H UNK 0 7.628 -3.020 -1.368 0.00 0.00 H+0 HETATM 93 H UNK 0 5.679 -2.323 -0.130 0.00 0.00 H+0 HETATM 94 H UNK 0 6.686 -1.033 0.718 0.00 0.00 H+0 HETATM 95 H UNK 0 6.275 -1.334 -2.313 0.00 0.00 H+0 HETATM 96 H UNK 0 7.362 -0.138 -1.511 0.00 0.00 H+0 HETATM 97 H UNK 0 5.353 0.876 -0.466 0.00 0.00 H+0 HETATM 98 H UNK 0 5.305 0.825 -2.276 0.00 0.00 H+0 HETATM 99 H UNK 0 4.027 -1.384 -2.074 0.00 0.00 H+0 HETATM 100 H UNK 0 4.033 -1.185 -0.313 0.00 0.00 H+0 HETATM 101 H UNK 0 2.760 0.798 -2.212 0.00 0.00 H+0 HETATM 102 H UNK 0 1.437 0.830 0.265 0.00 0.00 H+0 HETATM 103 H UNK 0 3.143 0.945 0.696 0.00 0.00 H+0 HETATM 104 H UNK 0 1.059 3.782 -1.711 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.104 2.152 0.344 0.00 0.00 H+0 HETATM 106 H UNK 0 1.199 3.533 1.859 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.485 4.006 1.978 0.00 0.00 H+0 HETATM 108 H UNK 0 0.431 6.763 -0.628 0.00 0.00 H+0 HETATM 109 H UNK 0 1.893 5.775 -0.816 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.927 2.960 -1.512 0.00 0.00 H+0 HETATM 111 H UNK 0 -4.525 3.349 0.022 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.660 4.920 1.853 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.392 4.628 1.934 0.00 0.00 H+0 HETATM 114 H UNK 0 -6.018 5.578 0.513 0.00 0.00 H+0 HETATM 115 H UNK 0 -6.637 7.466 -0.849 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.134 10.090 -1.584 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.535 8.420 -1.366 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.860 6.505 0.035 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.723 1.599 3.007 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.656 1.492 0.239 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.544 0.364 1.165 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.794 0.248 2.771 0.00 0.00 H+0 HETATM 123 H UNK 0 -8.762 1.846 3.638 0.00 0.00 H+0 HETATM 124 H UNK 0 -9.399 2.895 2.334 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.212 -1.521 -0.680 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.224 -1.452 -0.260 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.744 -2.165 -2.842 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.458 -2.086 -2.464 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.674 -0.070 -3.656 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.676 0.413 -2.283 0.00 0.00 H+0 HETATM 131 H UNK 0 -8.808 2.299 -2.309 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.172 2.494 -1.614 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.041 -4.608 2.580 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.564 -4.976 1.587 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.107 -6.939 2.239 0.00 0.00 H+0 HETATM 136 H UNK 0 -6.564 -6.770 0.455 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.274 -6.703 0.173 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.943 -6.339 1.912 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.029 -4.127 1.569 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.098 -5.330 -1.675 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.227 -4.830 -0.509 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.005 -5.440 1.655 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.716 -5.567 2.030 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.190 -8.227 1.793 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.319 -8.490 0.018 0.00 0.00 H+0 HETATM 146 H UNK 0 0.091 -2.180 1.983 0.00 0.00 H+0 HETATM 147 H UNK 0 1.977 -1.581 0.828 0.00 0.00 H+0 HETATM 148 H UNK 0 2.028 -4.550 0.083 0.00 0.00 H+0 HETATM 149 H UNK 0 3.360 -3.408 0.129 0.00 0.00 H+0 HETATM 150 H UNK 0 2.779 -4.704 2.092 0.00 0.00 H+0 HETATM 151 H UNK 0 0.778 -0.385 -2.250 0.00 0.00 H+0 CONECT 1 2 76 77 78 CONECT 2 1 3 4 79 CONECT 3 2 80 81 82 CONECT 4 2 5 83 84 CONECT 5 4 6 85 86 CONECT 6 5 7 87 88 CONECT 7 6 8 89 90 CONECT 8 7 9 91 92 CONECT 9 8 10 93 94 CONECT 10 9 11 95 96 CONECT 11 10 12 97 98 CONECT 12 11 13 99 100 CONECT 13 12 14 75 101 CONECT 14 13 15 102 103 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 104 CONECT 18 17 19 23 105 CONECT 19 18 20 106 107 CONECT 20 19 21 22 CONECT 21 20 108 109 CONECT 22 20 CONECT 23 18 24 25 CONECT 24 23 CONECT 25 23 26 110 CONECT 26 25 27 35 111 CONECT 27 26 28 112 113 CONECT 28 27 29 34 CONECT 29 28 30 114 CONECT 30 29 31 115 CONECT 31 30 32 33 CONECT 32 31 116 CONECT 33 31 34 117 CONECT 34 33 28 118 CONECT 35 26 36 37 CONECT 36 35 CONECT 37 35 38 119 CONECT 38 37 39 43 120 CONECT 39 38 40 121 122 CONECT 40 39 41 42 CONECT 41 40 123 124 CONECT 42 40 CONECT 43 38 44 45 CONECT 44 43 CONECT 45 43 46 125 CONECT 46 45 47 52 126 CONECT 47 46 48 127 128 CONECT 48 47 49 129 130 CONECT 49 48 50 51 CONECT 50 49 131 132 CONECT 51 49 CONECT 52 46 53 54 CONECT 53 52 CONECT 54 52 55 58 CONECT 55 54 56 133 134 CONECT 56 55 57 135 136 CONECT 57 56 58 137 138 CONECT 58 57 59 54 139 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 140 CONECT 62 61 63 67 141 CONECT 63 62 64 142 143 CONECT 64 63 65 66 CONECT 65 64 144 145 CONECT 66 64 CONECT 67 62 68 69 CONECT 68 67 CONECT 69 67 70 146 CONECT 70 69 71 73 147 CONECT 71 70 72 148 149 CONECT 72 71 150 CONECT 73 70 74 75 CONECT 74 73 CONECT 75 73 13 151 CONECT 76 1 CONECT 77 1 CONECT 78 1 CONECT 79 2 CONECT 80 3 CONECT 81 3 CONECT 82 3 CONECT 83 4 CONECT 84 4 CONECT 85 5 CONECT 86 5 CONECT 87 6 CONECT 88 6 CONECT 89 7 CONECT 90 7 CONECT 91 8 CONECT 92 8 CONECT 93 9 CONECT 94 9 CONECT 95 10 CONECT 96 10 CONECT 97 11 CONECT 98 11 CONECT 99 12 CONECT 100 12 CONECT 101 13 CONECT 102 14 CONECT 103 14 CONECT 104 17 CONECT 105 18 CONECT 106 19 CONECT 107 19 CONECT 108 21 CONECT 109 21 CONECT 110 25 CONECT 111 26 CONECT 112 27 CONECT 113 27 CONECT 114 29 CONECT 115 30 CONECT 116 32 CONECT 117 33 CONECT 118 34 CONECT 119 37 CONECT 120 38 CONECT 121 39 CONECT 122 39 CONECT 123 41 CONECT 124 41 CONECT 125 45 CONECT 126 46 CONECT 127 47 CONECT 128 47 CONECT 129 48 CONECT 130 48 CONECT 131 50 CONECT 132 50 CONECT 133 55 CONECT 134 55 CONECT 135 56 CONECT 136 56 CONECT 137 57 CONECT 138 57 CONECT 139 58 CONECT 140 61 CONECT 141 62 CONECT 142 63 CONECT 143 63 CONECT 144 65 CONECT 145 65 CONECT 146 69 CONECT 147 70 CONECT 148 71 CONECT 149 71 CONECT 150 72 CONECT 151 75 MASTER 0 0 0 0 0 0 0 0 151 0 306 0 END SMILES for NP0006281 (Iturin A4)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[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])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H] INCHI for NP0006281 (Iturin A4)InChI=1S/C49H76N12O14/c1-27(2)11-8-6-4-3-5-7-9-12-29-22-42(68)55-33(23-39(51)65)44(70)57-32(21-28-14-16-30(63)17-15-28)43(69)58-34(24-40(52)66)45(71)56-31(18-19-38(50)64)49(75)61-20-10-13-37(61)48(74)59-35(25-41(53)67)46(72)60-36(26-62)47(73)54-29/h14-17,27,29,31-37,62-63H,3-13,18-26H2,1-2H3,(H2,50,64)(H2,51,65)(H2,52,66)(H2,53,67)(H,54,73)(H,55,68)(H,56,71)(H,57,70)(H,58,69)(H,59,74)(H,60,72)/t29-,31+,32-,33+,34-,35-,36+,37+/m1/s1 3D Structure for NP0006281 (Iturin A4) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C49H76N12O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1057.2170 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1056.56040 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3R,6S,9R,13S,16R,19R,22S,27aS)-3,13,19-tris(carbamoylmethyl)-6-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-9-(10-methylundecyl)-1,4,7,11,14,17,20,23-octaoxo-hexacosahydro-1H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(3R,6S,9R,13S,16R,19R,22S,27aS)-3,13,19-tris(carbamoylmethyl)-6-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-9-(10-methylundecyl)-1,4,7,11,14,17,20,23-octaoxo-octadecahydro-2H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C49H76N12O14/c1-27(2)11-8-6-4-3-5-7-9-12-29-22-42(68)55-33(23-39(51)65)44(70)57-32(21-28-14-16-30(63)17-15-28)43(69)58-34(24-40(52)66)45(71)56-31(18-19-38(50)64)49(75)61-20-10-13-37(61)48(74)59-35(25-41(53)67)46(72)60-36(26-62)47(73)54-29/h14-17,27,29,31-37,62-63H,3-13,18-26H2,1-2H3,(H2,50,64)(H2,51,65)(H2,52,66)(H2,53,67)(H,54,73)(H,55,68)(H,56,71)(H,57,70)(H,58,69)(H,59,74)(H,60,72)/t29-,31+,32-,33+,34-,35-,36+,37+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VOKIDQKEGUPZBD-BKHQMSGASA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA019264 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 9237263 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 11062109 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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