Showing NP-Card for Janthinocin B (NP0010482)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 19:59:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:06:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0010482 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Janthinocin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Janthinocin B is found in Janthinobacterium lividum. Based on a literature review very few articles have been published on (2S,3S)-2-amino-N-[(3R,6S,9E,12R,15Z,18R,21S,24R,27R,28R)-6-(3-aminopropyl)-3-benzyl-15-ethylidene-5,8,11,14,17,20,23,26-octahydroxy-9-[hydroxy(1H-indol-3-yl)methylidene]-18-[(1S)-1-hydroxy-2-methylpropyl]-24-[(1S)-1-hydroxyethyl]-12,21-bis(hydroxymethyl)-2-oxo-28-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosa-4,7,10,13,16,19,22,25-octaen-27-yl]-3-methylpentanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0010482 (Janthinocin B)
Mrv1652307012121323D
167170 0 0 0 0 999 V2000
-7.2745 -4.3469 -1.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1012 -3.1852 -0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9099 -2.6309 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5303 -3.4916 -1.2298 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4616 -4.1606 0.8926 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6980 -5.5945 1.1498 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9931 -5.7046 2.5384 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7658 -6.2692 0.4008 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7822 -7.7307 0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4908 -6.5117 -1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3338 -3.6196 1.6372 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0217 -4.0834 1.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5605 -4.3394 2.8892 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0524 -4.3335 0.6239 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2019 -5.6543 -0.0681 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0116 -6.7266 0.7971 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3282 -4.3118 1.1318 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4765 -4.0375 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4661 -4.8492 0.5435 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.0071 1.1511 -1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.3897 4.0904 -0.7092 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.2961 5.7206 -2.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2370 5.1891 -3.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4777 5.7829 -4.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7532 6.9230 -4.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7904 7.4734 -3.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5641 6.8570 -2.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4325 4.7079 0.1664 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3159 4.1923 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3341 4.1936 2.1114 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0794 3.6266 0.2508 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6454 4.5547 -0.6201 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1501 5.8384 -0.1000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1497 6.8310 0.4061 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8964 8.0106 0.8566 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.7345 3.0201 1.2924 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0683 3.2525 1.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3718 3.5996 2.7987 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2290 3.1478 0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2625 3.9723 0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1869 4.8950 1.9720 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4677 4.0178 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6526 4.1511 -1.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9969 4.1056 -1.4947 N 0 0 0 0 0 0 0 0 0 0 0 0
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-9.4718 3.6888 1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6238 8.2238 0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2113 2.3145 1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0010482 (Janthinocin B)
RDKit 3D
167170 0 0 0 0 0 0 0 0999 V2000
-7.2745 -4.3469 -1.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1012 -3.1852 -0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9099 -2.6309 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7925 -3.2792 -1.1336 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5640 -3.6507 -0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5303 -3.4916 -1.2298 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4616 -4.1606 0.8926 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6980 -5.5945 1.1498 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9931 -5.7046 2.5384 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7658 -6.2692 0.4008 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7822 -7.7307 0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4908 -6.5117 -1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3338 -3.6196 1.6372 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0217 -4.0834 1.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5605 -4.3394 2.8892 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0524 -4.3335 0.6239 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2019 -5.6543 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0116 -6.7266 0.7971 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3282 -4.3118 1.1318 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4765 -4.0375 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4661 -4.8492 0.5435 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7321 -2.9129 -0.5118 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3256 -3.2238 -1.9147 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1258 -4.4607 -2.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7643 -2.2023 -2.7889 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1790 -1.6554 -0.0077 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8285 -0.4060 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0608 0.6148 -0.0862 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2838 -0.2392 -0.4507 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0823 -0.4846 0.7326 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1335 -1.4071 0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4669 -2.1006 -0.1642 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9056 -1.6020 2.0716 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4520 -0.7563 3.1478 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7885 -3.0461 2.5463 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3237 -4.0152 1.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5392 -3.2118 3.8249 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0062 -2.8692 3.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5078 1.2148 -0.8564 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7234 1.3452 -1.7481 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6333 0.5527 -3.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0071 1.1511 -1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3440 1.6811 -1.4536 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9151 2.9981 -1.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0547 3.2217 -2.4306 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3897 4.0904 -0.7092 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1029 5.1175 -1.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2961 5.7206 -2.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2370 5.1891 -3.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4777 5.7829 -4.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7532 6.9230 -4.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7904 7.4734 -3.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5641 6.8570 -2.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4325 4.7079 0.1664 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3159 4.1923 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3341 4.1936 2.1114 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0794 3.6266 0.2508 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.8385 0.0773 1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.5358 0.2582 2.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.1137 -1.7968 3.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6312 -3.5104 4.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2940 -3.0150 2.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7534 1.7587 0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.4299 -2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2860 1.0306 -3.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6299 0.4923 -3.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0671 -0.4806 -2.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5096 0.1922 -1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7720 1.9420 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8923 1.2842 0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2306 3.7231 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5377 5.9344 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0405 4.6858 -2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 4.3023 -4.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4394 5.3516 -5.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5777 7.3222 -1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
10 12 1 0
7 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
16 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
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27 29 1 0
29 30 1 0
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31 33 1 0
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37 38 1 0
29 39 1 0
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54 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
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60 61 1 0
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53 48 1 0
76 68 1 0
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1 86 1 0
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4 90 1 0
7 91 1 1
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9 93 1 0
10 94 1 6
11 95 1 0
11 96 1 0
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12100 1 0
13101 1 0
16102 1 6
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18105 1 0
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22107 1 6
23108 1 1
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25112 1 0
26113 1 0
29114 1 6
30115 1 0
33116 1 6
34117 1 0
34118 1 0
35119 1 1
36120 1 0
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36122 1 0
37123 1 0
37124 1 0
38125 1 0
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39128 1 1
40129 1 6
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41131 1 0
41132 1 0
42133 1 0
42134 1 0
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46136 1 1
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50140 1 0
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61152 1 0
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73159 1 0
74160 1 0
75161 1 0
77162 1 0
80163 1 1
81164 1 0
81165 1 0
82166 1 0
83167 1 0
M END
3D SDF for NP0010482 (Janthinocin B)
Mrv1652307012121323D
167170 0 0 0 0 999 V2000
-7.2745 -4.3469 -1.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1012 -3.1852 -0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9099 -2.6309 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5640 -3.6507 -0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5303 -3.4916 -1.2298 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4616 -4.1606 0.8926 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6980 -5.5945 1.1498 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9931 -5.7046 2.5384 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7658 -6.2692 0.4008 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7822 -7.7307 0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4908 -6.5117 -1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3338 -3.6196 1.6372 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0217 -4.0834 1.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5605 -4.3394 2.8892 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0524 -4.3335 0.6239 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2019 -5.6543 -0.0681 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0116 -6.7266 0.7971 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3282 -4.3118 1.1318 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4765 -4.0375 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4661 -4.8492 0.5435 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7321 -2.9129 -0.5118 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3256 -3.2238 -1.9147 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.7643 -2.2023 -2.7889 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.0608 0.6148 -0.0862 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2838 -0.2392 -0.4507 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0823 -0.4846 0.7326 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1335 -1.4071 0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4669 -2.1006 -0.1642 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9056 -1.6020 2.0716 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4520 -0.7563 3.1478 N 0 0 1 0 0 0 0 0 0 0 0 0
6.7885 -3.0461 2.5463 C 0 0 1 0 0 0 0 0 0 0 0 0
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7.5392 -3.2118 3.8249 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.5078 1.2148 -0.8564 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7234 1.3452 -1.7481 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6333 0.5527 -3.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0071 1.1511 -1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3440 1.6811 -1.4536 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9151 2.9981 -1.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0547 3.2217 -2.4306 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3897 4.0904 -0.7092 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1029 5.1175 -1.5655 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2961 5.7206 -2.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2370 5.1891 -3.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4777 5.7829 -4.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7532 6.9230 -4.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7904 7.4734 -3.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5641 6.8570 -2.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4325 4.7079 0.1664 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3159 4.1923 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3341 4.1936 2.1114 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0794 3.6266 0.2508 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6454 4.5547 -0.6201 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1501 5.8384 -0.1000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1497 6.8310 0.4061 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8964 8.0106 0.8566 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.7345 3.0201 1.2924 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0683 3.2525 1.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3718 3.5996 2.7987 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2290 3.1478 0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2625 3.9723 0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1869 4.8950 1.9720 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4677 4.0178 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6526 4.1511 -1.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9969 4.1056 -1.4947 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6755 3.9478 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0274 3.8504 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4718 3.6888 1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5706 3.6273 2.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4757 -6.5928 -1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8176 -5.8206 -1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0338 -7.5380 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1464 -5.7689 -0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6060 -5.6894 -0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.5342 -1.0265 3.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7063 -3.2213 2.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8035 -4.8878 2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0183 -3.5683 0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4504 -4.4607 0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4559 -4.2889 4.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1265 -2.5923 4.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1137 -1.7968 3.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6312 -3.5104 4.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2940 -3.0150 2.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7534 1.7587 0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.4299 -2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2860 1.0306 -3.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6299 0.4923 -3.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0671 -0.4806 -2.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5096 0.1922 -1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7720 1.9420 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8923 1.2842 0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2306 3.7231 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5377 5.9344 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0405 4.6858 -2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 4.3023 -4.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4394 5.3516 -5.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1378 7.4101 -5.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2325 8.3745 -3.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5777 7.3222 -1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6462 5.7441 0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3651 2.7365 -0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4291 4.0189 -1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1013 4.8395 -1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6918 6.3834 -0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9315 5.7221 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5377 6.5042 1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4032 7.2040 -0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6238 8.2238 0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2581 7.9092 1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2113 2.3145 1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1273 5.8608 1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9303 4.2959 -2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4084 4.1853 -2.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7120 3.9021 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5447 3.6155 1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9478 3.5012 3.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5322 3.6771 2.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6916 2.6214 -1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0869 -1.0830 0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4030 0.4461 2.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0361 1.2935 2.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9849 -0.5490 2.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5491 0.6304 0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
7 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
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29 39 1 0 0 0 0
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40 41 1 0 0 0 0
40 42 1 0 0 0 0
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43 44 1 0 0 0 0
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48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
46 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
57 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
68 69 2 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
65 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
80 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
84 3 1 0 0 0 0
53 48 1 0 0 0 0
76 68 1 0 0 0 0
76 71 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
2 89 1 0 0 0 0
4 90 1 0 0 0 0
7 91 1 1 0 0 0
8 92 1 1 0 0 0
9 93 1 0 0 0 0
10 94 1 6 0 0 0
11 95 1 0 0 0 0
11 96 1 0 0 0 0
11 97 1 0 0 0 0
12 98 1 0 0 0 0
12 99 1 0 0 0 0
12100 1 0 0 0 0
13101 1 0 0 0 0
16102 1 6 0 0 0
17103 1 0 0 0 0
17104 1 0 0 0 0
18105 1 0 0 0 0
19106 1 0 0 0 0
22107 1 6 0 0 0
23108 1 1 0 0 0
24109 1 0 0 0 0
24110 1 0 0 0 0
24111 1 0 0 0 0
25112 1 0 0 0 0
26113 1 0 0 0 0
29114 1 6 0 0 0
30115 1 0 0 0 0
33116 1 6 0 0 0
34117 1 0 0 0 0
34118 1 0 0 0 0
35119 1 1 0 0 0
36120 1 0 0 0 0
36121 1 0 0 0 0
36122 1 0 0 0 0
37123 1 0 0 0 0
37124 1 0 0 0 0
38125 1 0 0 0 0
38126 1 0 0 0 0
38127 1 0 0 0 0
39128 1 1 0 0 0
40129 1 6 0 0 0
41130 1 0 0 0 0
41131 1 0 0 0 0
41132 1 0 0 0 0
42133 1 0 0 0 0
42134 1 0 0 0 0
42135 1 0 0 0 0
46136 1 1 0 0 0
47137 1 0 0 0 0
47138 1 0 0 0 0
49139 1 0 0 0 0
50140 1 0 0 0 0
51141 1 0 0 0 0
52142 1 0 0 0 0
53143 1 0 0 0 0
54144 1 0 0 0 0
57145 1 6 0 0 0
58146 1 0 0 0 0
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59148 1 0 0 0 0
59149 1 0 0 0 0
60150 1 0 0 0 0
60151 1 0 0 0 0
61152 1 0 0 0 0
61153 1 0 0 0 0
62154 1 0 0 0 0
67155 1 0 0 0 0
69156 1 0 0 0 0
70157 1 0 0 0 0
72158 1 0 0 0 0
73159 1 0 0 0 0
74160 1 0 0 0 0
75161 1 0 0 0 0
77162 1 0 0 0 0
80163 1 1 0 0 0
81164 1 0 0 0 0
81165 1 0 0 0 0
82166 1 0 0 0 0
83167 1 0 0 0 0
M END
> <DATABASE_ID>
NP0010482
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O\C(C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)=C1\N([H])C(=O)[C@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])O[H])[C@@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C57H82N12O16/c1-9-29(7)40(59)52(79)69-44-47(28(5)6)85-57(84)37(23-31-17-12-11-13-18-31)63-49(76)36(21-16-22-58)62-55(82)43(46(74)33-24-60-35-20-15-14-19-32(33)35)68-50(77)38(25-70)64-48(75)34(10-2)61-54(81)42(45(73)27(3)4)67-51(78)39(26-71)65-53(80)41(30(8)72)66-56(44)83/h10-15,17-20,24,27-30,36-42,44-45,47,60,70-74H,9,16,21-23,25-26,58-59H2,1-8H3,(H,61,81)(H,62,82)(H,63,76)(H,64,75)(H,65,80)(H,66,83)(H,67,78)(H,68,77)(H,69,79)/b34-10-,46-43+/t29-,30-,36-,37+,38+,39-,40-,41+,42+,44+,45-,47+/m0/s1
> <INCHI_KEY>
MDODWZNDNCDVHR-OVARDYSGSA-N
> <FORMULA>
C57H82N12O16
> <MOLECULAR_WEIGHT>
1191.351
> <EXACT_MASS>
1190.597174608
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
167
> <JCHEM_AVERAGE_POLARIZABILITY>
123.15140360136486
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S)-2-amino-N-[(3R,6S,9E,12R,15Z,18R,21S,24R,27R,28R)-6-(3-aminopropyl)-3-benzyl-15-ethylidene-9-[hydroxy(1H-indol-3-yl)methylidene]-18-[(1S)-1-hydroxy-2-methylpropyl]-24-[(1S)-1-hydroxyethyl]-12,21-bis(hydroxymethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-27-yl]-3-methylpentanamide
> <ALOGPS_LOGP>
0.88
> <JCHEM_LOGP>
-4.98972713656208
> <ALOGPS_LOGS>
-4.32
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
11.205351348064193
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.39413660684908
> <JCHEM_PKA_STRONGEST_BASIC>
9.609355540776265
> <JCHEM_POLAR_SURFACE_AREA>
457.1799999999999
> <JCHEM_REFRACTIVITY>
307.8334000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.74e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-amino-N-[(3R,6S,9E,12R,15Z,18R,21S,24R,27R,28R)-6-(3-aminopropyl)-3-benzyl-15-ethylidene-9-[hydroxy(1H-indol-3-yl)methylidene]-18-[(1S)-1-hydroxy-2-methylpropyl]-24-[(1S)-1-hydroxyethyl]-12,21-bis(hydroxymethyl)-28-isopropyl-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-27-yl]-3-methylpentanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0010482 (Janthinocin B)
RDKit 3D
167170 0 0 0 0 0 0 0 0999 V2000
-7.2745 -4.3469 -1.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1012 -3.1852 -0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9099 -2.6309 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7925 -3.2792 -1.1336 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5640 -3.6507 -0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5303 -3.4916 -1.2298 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4616 -4.1606 0.8926 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6980 -5.5945 1.1498 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9931 -5.7046 2.5384 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7658 -6.2692 0.4008 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7822 -7.7307 0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4908 -6.5117 -1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3338 -3.6196 1.6372 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0217 -4.0834 1.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5605 -4.3394 2.8892 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0524 -4.3335 0.6239 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2019 -5.6543 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0116 -6.7266 0.7971 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3282 -4.3118 1.1318 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4765 -4.0375 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4661 -4.8492 0.5435 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7321 -2.9129 -0.5118 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3256 -3.2238 -1.9147 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1258 -4.4607 -2.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7643 -2.2023 -2.7889 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1790 -1.6554 -0.0077 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8285 -0.4060 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0608 0.6148 -0.0862 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2838 -0.2392 -0.4507 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0823 -0.4846 0.7326 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1335 -1.4071 0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4669 -2.1006 -0.1642 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9056 -1.6020 2.0716 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4520 -0.7563 3.1478 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7885 -3.0461 2.5463 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3237 -4.0152 1.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5392 -3.2118 3.8249 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0062 -2.8692 3.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5078 1.2148 -0.8564 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7234 1.3452 -1.7481 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6333 0.5527 -3.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0071 1.1511 -1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3440 1.6811 -1.4536 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9151 2.9981 -1.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0547 3.2217 -2.4306 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3897 4.0904 -0.7092 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1029 5.1175 -1.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2961 5.7206 -2.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2370 5.1891 -3.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4777 5.7829 -4.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7532 6.9230 -4.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7904 7.4734 -3.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5641 6.8570 -2.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4325 4.7079 0.1664 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3159 4.1923 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3341 4.1936 2.1114 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0794 3.6266 0.2508 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6454 4.5547 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1501 5.8384 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1497 6.8310 0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8964 8.0106 0.8566 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7345 3.0201 1.2924 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0683 3.2525 1.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3718 3.5996 2.7987 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2290 3.1478 0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2625 3.9723 0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1869 4.8950 1.9720 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4677 4.0178 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6526 4.1511 -1.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9969 4.1056 -1.4947 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6755 3.9478 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0274 3.8504 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4718 3.6888 1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5706 3.6273 2.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2114 3.7296 1.9546 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7460 3.8907 0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3446 2.2052 -0.3412 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0707 0.8129 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2231 0.3726 -1.1421 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6717 -0.1719 0.6333 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4638 0.3571 2.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9845 -0.5502 2.9900 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0994 -0.3435 0.3577 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8927 -1.4579 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8440 -1.5153 1.1825 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2487 -4.3172 -2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3927 -5.2431 -1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4367 -4.5957 -2.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0104 -2.7132 -0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8285 -3.5447 -2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4149 -3.6884 1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7680 -6.2219 1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7768 -6.6173 2.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7897 -5.9027 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2793 -7.6627 1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7184 -8.0104 1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3247 -8.3767 0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4757 -6.5928 -1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8176 -5.8206 -1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0338 -7.5380 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5523 -2.7429 2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0594 -3.5475 -0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1464 -5.7689 -0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6060 -5.6894 -0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5969 -7.4176 0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4096 -4.5370 2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8451 -2.6891 -0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2612 -3.3395 -2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1698 -4.2699 -2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7591 -5.3629 -1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1551 -4.5631 -3.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7075 -2.3557 -3.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2511 -1.6669 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6433 -0.9239 -1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8385 0.0773 1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9964 -1.3882 1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5358 0.2582 2.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5342 -1.0265 3.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7063 -3.2213 2.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8035 -4.8878 2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6916 2.6214 -1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0869 -1.0830 0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4030 0.4461 2.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0361 1.2935 2.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9849 -0.5490 2.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5491 0.6304 0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
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83167 1 0
M END
PDB for NP0010482 (Janthinocin B)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 -7.274 -4.347 -1.813 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.101 -3.185 -0.937 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.910 -2.631 -0.581 0.00 0.00 C+0 HETATM 4 N UNK 0 -4.793 -3.279 -1.134 0.00 0.00 N+0 HETATM 5 C UNK 0 -3.564 -3.651 -0.483 0.00 0.00 C+0 HETATM 6 O UNK 0 -2.530 -3.492 -1.230 0.00 0.00 O+0 HETATM 7 C UNK 0 -3.462 -4.161 0.893 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.698 -5.595 1.150 0.00 0.00 C+0 HETATM 9 O UNK 0 -3.993 -5.705 2.538 0.00 0.00 O+0 HETATM 10 C UNK 0 -4.766 -6.269 0.401 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.782 -7.731 0.968 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.491 -6.512 -1.073 0.00 0.00 C+0 HETATM 13 N UNK 0 -2.334 -3.620 1.637 0.00 0.00 N+0 HETATM 14 C UNK 0 -1.022 -4.083 1.708 0.00 0.00 C+0 HETATM 15 O UNK 0 -0.561 -4.339 2.889 0.00 0.00 O+0 HETATM 16 C UNK 0 -0.052 -4.333 0.624 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.202 -5.654 -0.068 0.00 0.00 C+0 HETATM 18 O UNK 0 0.012 -6.727 0.797 0.00 0.00 O+0 HETATM 19 N UNK 0 1.328 -4.312 1.132 0.00 0.00 N+0 HETATM 20 C UNK 0 2.477 -4.037 0.412 0.00 0.00 C+0 HETATM 21 O UNK 0 3.466 -4.849 0.544 0.00 0.00 O+0 HETATM 22 C UNK 0 2.732 -2.913 -0.512 0.00 0.00 C+0 HETATM 23 C UNK 0 2.326 -3.224 -1.915 0.00 0.00 C+0 HETATM 24 C UNK 0 3.126 -4.461 -2.332 0.00 0.00 C+0 HETATM 25 O UNK 0 2.764 -2.202 -2.789 0.00 0.00 O+0 HETATM 26 N UNK 0 2.179 -1.655 -0.008 0.00 0.00 N+0 HETATM 27 C UNK 0 2.829 -0.406 -0.180 0.00 0.00 C+0 HETATM 28 O UNK 0 2.061 0.615 -0.086 0.00 0.00 O+0 HETATM 29 C UNK 0 4.284 -0.239 -0.451 0.00 0.00 C+0 HETATM 30 N UNK 0 5.082 -0.485 0.733 0.00 0.00 N+0 HETATM 31 C UNK 0 6.133 -1.407 0.811 0.00 0.00 C+0 HETATM 32 O UNK 0 6.467 -2.101 -0.164 0.00 0.00 O+0 HETATM 33 C UNK 0 6.906 -1.602 2.072 0.00 0.00 C+0 HETATM 34 N UNK 0 6.452 -0.756 3.148 0.00 0.00 N+0 HETATM 35 C UNK 0 6.789 -3.046 2.546 0.00 0.00 C+0 HETATM 36 C UNK 0 7.324 -4.015 1.520 0.00 0.00 C+0 HETATM 37 C UNK 0 7.539 -3.212 3.825 0.00 0.00 C+0 HETATM 38 C UNK 0 9.006 -2.869 3.606 0.00 0.00 C+0 HETATM 39 C UNK 0 4.508 1.215 -0.856 0.00 0.00 C+0 HETATM 40 C UNK 0 5.723 1.345 -1.748 0.00 0.00 C+0 HETATM 41 C UNK 0 5.633 0.553 -3.015 0.00 0.00 C+0 HETATM 42 C UNK 0 7.007 1.151 -1.019 0.00 0.00 C+0 HETATM 43 O UNK 0 3.344 1.681 -1.454 0.00 0.00 O+0 HETATM 44 C UNK 0 2.915 2.998 -1.547 0.00 0.00 C+0 HETATM 45 O UNK 0 2.055 3.222 -2.431 0.00 0.00 O+0 HETATM 46 C UNK 0 3.390 4.090 -0.709 0.00 0.00 C+0 HETATM 47 C UNK 0 4.103 5.117 -1.565 0.00 0.00 C+0 HETATM 48 C UNK 0 3.296 5.721 -2.633 0.00 0.00 C+0 HETATM 49 C UNK 0 3.237 5.189 -3.917 0.00 0.00 C+0 HETATM 50 C UNK 0 2.478 5.783 -4.885 0.00 0.00 C+0 HETATM 51 C UNK 0 1.753 6.923 -4.612 0.00 0.00 C+0 HETATM 52 C UNK 0 1.790 7.473 -3.355 0.00 0.00 C+0 HETATM 53 C UNK 0 2.564 6.857 -2.392 0.00 0.00 C+0 HETATM 54 N UNK 0 2.433 4.708 0.166 0.00 0.00 N+0 HETATM 55 C UNK 0 1.316 4.192 0.809 0.00 0.00 C+0 HETATM 56 O UNK 0 1.334 4.194 2.111 0.00 0.00 O+0 HETATM 57 C UNK 0 0.079 3.627 0.251 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.645 4.555 -0.620 0.00 0.00 C+0 HETATM 59 C UNK 0 -1.150 5.838 -0.100 0.00 0.00 C+0 HETATM 60 C UNK 0 -0.150 6.831 0.406 0.00 0.00 C+0 HETATM 61 N UNK 0 -0.896 8.011 0.857 0.00 0.00 N+0 HETATM 62 N UNK 0 -0.735 3.020 1.292 0.00 0.00 N+0 HETATM 63 C UNK 0 -2.068 3.252 1.602 0.00 0.00 C+0 HETATM 64 O UNK 0 -2.372 3.600 2.799 0.00 0.00 O+0 HETATM 65 C UNK 0 -3.229 3.148 0.698 0.00 0.00 C+0 HETATM 66 C UNK 0 -4.263 3.972 0.898 0.00 0.00 C+0 HETATM 67 O UNK 0 -4.187 4.895 1.972 0.00 0.00 O+0 HETATM 68 C UNK 0 -5.468 4.018 0.102 0.00 0.00 C+0 HETATM 69 C UNK 0 -5.653 4.151 -1.242 0.00 0.00 C+0 HETATM 70 N UNK 0 -6.997 4.106 -1.495 0.00 0.00 N+0 HETATM 71 C UNK 0 -7.676 3.948 -0.350 0.00 0.00 C+0 HETATM 72 C UNK 0 -9.027 3.850 -0.103 0.00 0.00 C+0 HETATM 73 C UNK 0 -9.472 3.689 1.206 0.00 0.00 C+0 HETATM 74 C UNK 0 -8.571 3.627 2.242 0.00 0.00 C+0 HETATM 75 C UNK 0 -7.211 3.730 1.955 0.00 0.00 C+0 HETATM 76 C UNK 0 -6.746 3.891 0.659 0.00 0.00 C+0 HETATM 77 N UNK 0 -3.345 2.205 -0.341 0.00 0.00 N+0 HETATM 78 C UNK 0 -3.071 0.813 -0.295 0.00 0.00 C+0 HETATM 79 O UNK 0 -2.223 0.373 -1.142 0.00 0.00 O+0 HETATM 80 C UNK 0 -3.672 -0.172 0.633 0.00 0.00 C+0 HETATM 81 C UNK 0 -3.464 0.357 2.044 0.00 0.00 C+0 HETATM 82 O UNK 0 -3.985 -0.550 2.990 0.00 0.00 O+0 HETATM 83 N UNK 0 -5.099 -0.344 0.358 0.00 0.00 N+0 HETATM 84 C UNK 0 -5.893 -1.458 0.293 0.00 0.00 C+0 HETATM 85 O UNK 0 -6.844 -1.515 1.183 0.00 0.00 O+0 HETATM 86 H UNK 0 -8.249 -4.317 -2.359 0.00 0.00 H+0 HETATM 87 H UNK 0 -7.393 -5.243 -1.130 0.00 0.00 H+0 HETATM 88 H UNK 0 -6.437 -4.596 -2.473 0.00 0.00 H+0 HETATM 89 H UNK 0 -8.010 -2.713 -0.524 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.829 -3.545 -2.168 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.415 -3.688 1.375 0.00 0.00 H+0 HETATM 92 H UNK 0 -2.768 -6.222 1.063 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.777 -6.617 2.856 0.00 0.00 H+0 HETATM 94 H UNK 0 -5.790 -5.903 0.595 0.00 0.00 H+0 HETATM 95 H UNK 0 -5.279 -7.663 1.960 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.718 -8.010 1.091 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.325 -8.377 0.257 0.00 0.00 H+0 HETATM 98 H UNK 0 -5.476 -6.593 -1.596 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.818 -5.821 -1.550 0.00 0.00 H+0 HETATM 100 H UNK 0 -4.034 -7.538 -1.252 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.552 -2.743 2.212 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.059 -3.547 -0.156 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.146 -5.769 -0.632 0.00 0.00 H+0 HETATM 104 H UNK 0 0.606 -5.689 -0.845 0.00 0.00 H+0 HETATM 105 H UNK 0 0.597 -7.418 0.352 0.00 0.00 H+0 HETATM 106 H UNK 0 1.410 -4.537 2.169 0.00 0.00 H+0 HETATM 107 H UNK 0 3.845 -2.689 -0.572 0.00 0.00 H+0 HETATM 108 H UNK 0 1.261 -3.340 -2.103 0.00 0.00 H+0 HETATM 109 H UNK 0 4.170 -4.270 -2.005 0.00 0.00 H+0 HETATM 110 H UNK 0 2.759 -5.363 -1.830 0.00 0.00 H+0 HETATM 111 H UNK 0 3.155 -4.563 -3.432 0.00 0.00 H+0 HETATM 112 H UNK 0 3.708 -2.356 -3.048 0.00 0.00 H+0 HETATM 113 H UNK 0 1.251 -1.667 0.514 0.00 0.00 H+0 HETATM 114 H UNK 0 4.643 -0.924 -1.253 0.00 0.00 H+0 HETATM 115 H UNK 0 4.838 0.077 1.578 0.00 0.00 H+0 HETATM 116 H UNK 0 7.996 -1.388 1.919 0.00 0.00 H+0 HETATM 117 H UNK 0 6.536 0.258 2.929 0.00 0.00 H+0 HETATM 118 H UNK 0 5.534 -1.026 3.541 0.00 0.00 H+0 HETATM 119 H UNK 0 5.706 -3.221 2.764 0.00 0.00 H+0 HETATM 120 H UNK 0 7.803 -4.888 2.034 0.00 0.00 H+0 HETATM 121 H UNK 0 8.018 -3.568 0.798 0.00 0.00 H+0 HETATM 122 H UNK 0 6.450 -4.461 0.978 0.00 0.00 H+0 HETATM 123 H UNK 0 7.456 -4.289 4.132 0.00 0.00 H+0 HETATM 124 H UNK 0 7.127 -2.592 4.641 0.00 0.00 H+0 HETATM 125 H UNK 0 9.114 -1.797 3.865 0.00 0.00 H+0 HETATM 126 H UNK 0 9.631 -3.510 4.270 0.00 0.00 H+0 HETATM 127 H UNK 0 9.294 -3.015 2.549 0.00 0.00 H+0 HETATM 128 H UNK 0 4.753 1.759 0.086 0.00 0.00 H+0 HETATM 129 H UNK 0 5.716 2.430 -2.074 0.00 0.00 H+0 HETATM 130 H UNK 0 6.286 1.031 -3.796 0.00 0.00 H+0 HETATM 131 H UNK 0 4.630 0.492 -3.434 0.00 0.00 H+0 HETATM 132 H UNK 0 6.067 -0.481 -2.902 0.00 0.00 H+0 HETATM 133 H UNK 0 7.510 0.192 -1.236 0.00 0.00 H+0 HETATM 134 H UNK 0 7.772 1.942 -1.289 0.00 0.00 H+0 HETATM 135 H UNK 0 6.892 1.284 0.098 0.00 0.00 H+0 HETATM 136 H UNK 0 4.231 3.723 -0.020 0.00 0.00 H+0 HETATM 137 H UNK 0 4.538 5.934 -0.898 0.00 0.00 H+0 HETATM 138 H UNK 0 5.040 4.686 -2.026 0.00 0.00 H+0 HETATM 139 H UNK 0 3.793 4.302 -4.186 0.00 0.00 H+0 HETATM 140 H UNK 0 2.439 5.352 -5.897 0.00 0.00 H+0 HETATM 141 H UNK 0 1.138 7.410 -5.381 0.00 0.00 H+0 HETATM 142 H UNK 0 1.232 8.374 -3.097 0.00 0.00 H+0 HETATM 143 H UNK 0 2.578 7.322 -1.418 0.00 0.00 H+0 HETATM 144 H UNK 0 2.646 5.744 0.360 0.00 0.00 H+0 HETATM 145 H UNK 0 0.365 2.736 -0.394 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.429 4.019 -1.256 0.00 0.00 H+0 HETATM 147 H UNK 0 0.101 4.840 -1.443 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.692 6.383 -0.942 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.932 5.722 0.693 0.00 0.00 H+0 HETATM 150 H UNK 0 0.538 6.504 1.169 0.00 0.00 H+0 HETATM 151 H UNK 0 0.403 7.204 -0.508 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.624 8.224 0.138 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.258 7.909 1.814 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.211 2.314 1.879 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.127 5.861 1.691 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.930 4.296 -2.046 0.00 0.00 H+0 HETATM 157 H UNK 0 -7.408 4.185 -2.452 0.00 0.00 H+0 HETATM 158 H UNK 0 -9.712 3.902 -0.932 0.00 0.00 H+0 HETATM 159 H UNK 0 -10.545 3.615 1.364 0.00 0.00 H+0 HETATM 160 H UNK 0 -8.948 3.501 3.248 0.00 0.00 H+0 HETATM 161 H UNK 0 -6.532 3.677 2.786 0.00 0.00 H+0 HETATM 162 H UNK 0 -3.692 2.621 -1.265 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.087 -1.083 0.573 0.00 0.00 H+0 HETATM 164 H UNK 0 -2.403 0.446 2.220 0.00 0.00 H+0 HETATM 165 H UNK 0 -4.036 1.294 2.202 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.985 -0.549 2.963 0.00 0.00 H+0 HETATM 167 H UNK 0 -5.549 0.630 0.201 0.00 0.00 H+0 CONECT 1 2 86 87 88 CONECT 2 1 3 89 CONECT 3 2 4 84 CONECT 4 3 5 90 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 13 91 CONECT 8 7 9 10 92 CONECT 9 8 93 CONECT 10 8 11 12 94 CONECT 11 10 95 96 97 CONECT 12 10 98 99 100 CONECT 13 7 14 101 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 19 102 CONECT 17 16 18 103 104 CONECT 18 17 105 CONECT 19 16 20 106 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 26 107 CONECT 23 22 24 25 108 CONECT 24 23 109 110 111 CONECT 25 23 112 CONECT 26 22 27 113 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 39 114 CONECT 30 29 31 115 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 35 116 CONECT 34 33 117 118 CONECT 35 33 36 37 119 CONECT 36 35 120 121 122 CONECT 37 35 38 123 124 CONECT 38 37 125 126 127 CONECT 39 29 40 43 128 CONECT 40 39 41 42 129 CONECT 41 40 130 131 132 CONECT 42 40 133 134 135 CONECT 43 39 44 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 54 136 CONECT 47 46 48 137 138 CONECT 48 47 49 53 CONECT 49 48 50 139 CONECT 50 49 51 140 CONECT 51 50 52 141 CONECT 52 51 53 142 CONECT 53 52 48 143 CONECT 54 46 55 144 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 62 145 CONECT 58 57 59 146 147 CONECT 59 58 60 148 149 CONECT 60 59 61 150 151 CONECT 61 60 152 153 CONECT 62 57 63 154 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 77 CONECT 66 65 67 68 CONECT 67 66 155 CONECT 68 66 69 76 CONECT 69 68 70 156 CONECT 70 69 71 157 CONECT 71 70 72 76 CONECT 72 71 73 158 CONECT 73 72 74 159 CONECT 74 73 75 160 CONECT 75 74 76 161 CONECT 76 75 68 71 CONECT 77 65 78 162 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 81 83 163 CONECT 81 80 82 164 165 CONECT 82 81 166 CONECT 83 80 84 167 CONECT 84 83 85 3 CONECT 85 84 CONECT 86 1 CONECT 87 1 CONECT 88 1 CONECT 89 2 CONECT 90 4 CONECT 91 7 CONECT 92 8 CONECT 93 9 CONECT 94 10 CONECT 95 11 CONECT 96 11 CONECT 97 11 CONECT 98 12 CONECT 99 12 CONECT 100 12 CONECT 101 13 CONECT 102 16 CONECT 103 17 CONECT 104 17 CONECT 105 18 CONECT 106 19 CONECT 107 22 CONECT 108 23 CONECT 109 24 CONECT 110 24 CONECT 111 24 CONECT 112 25 CONECT 113 26 CONECT 114 29 CONECT 115 30 CONECT 116 33 CONECT 117 34 CONECT 118 34 CONECT 119 35 CONECT 120 36 CONECT 121 36 CONECT 122 36 CONECT 123 37 CONECT 124 37 CONECT 125 38 CONECT 126 38 CONECT 127 38 CONECT 128 39 CONECT 129 40 CONECT 130 41 CONECT 131 41 CONECT 132 41 CONECT 133 42 CONECT 134 42 CONECT 135 42 CONECT 136 46 CONECT 137 47 CONECT 138 47 CONECT 139 49 CONECT 140 50 CONECT 141 51 CONECT 142 52 CONECT 143 53 CONECT 144 54 CONECT 145 57 CONECT 146 58 CONECT 147 58 CONECT 148 59 CONECT 149 59 CONECT 150 60 CONECT 151 60 CONECT 152 61 CONECT 153 61 CONECT 154 62 CONECT 155 67 CONECT 156 69 CONECT 157 70 CONECT 158 72 CONECT 159 73 CONECT 160 74 CONECT 161 75 CONECT 162 77 CONECT 163 80 CONECT 164 81 CONECT 165 81 CONECT 166 82 CONECT 167 83 MASTER 0 0 0 0 0 0 0 0 167 0 340 0 END SMILES for NP0010482 (Janthinocin B)[H]O\C(C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)=C1\N([H])C(=O)[C@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])O[H])[C@@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])O[H] INCHI for NP0010482 (Janthinocin B)InChI=1S/C57H82N12O16/c1-9-29(7)40(59)52(79)69-44-47(28(5)6)85-57(84)37(23-31-17-12-11-13-18-31)63-49(76)36(21-16-22-58)62-55(82)43(46(74)33-24-60-35-20-15-14-19-32(33)35)68-50(77)38(25-70)64-48(75)34(10-2)61-54(81)42(45(73)27(3)4)67-51(78)39(26-71)65-53(80)41(30(8)72)66-56(44)83/h10-15,17-20,24,27-30,36-42,44-45,47,60,70-74H,9,16,21-23,25-26,58-59H2,1-8H3,(H,61,81)(H,62,82)(H,63,76)(H,64,75)(H,65,80)(H,66,83)(H,67,78)(H,68,77)(H,69,79)/b34-10-,46-43+/t29-,30-,36-,37+,38+,39-,40-,41+,42+,44+,45-,47+/m0/s1 3D Structure for NP0010482 (Janthinocin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C57H82N12O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1191.3510 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1190.59717 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S)-2-amino-N-[(3R,6S,9E,12R,15Z,18R,21S,24R,27R,28R)-6-(3-aminopropyl)-3-benzyl-15-ethylidene-9-[hydroxy(1H-indol-3-yl)methylidene]-18-[(1S)-1-hydroxy-2-methylpropyl]-24-[(1S)-1-hydroxyethyl]-12,21-bis(hydroxymethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-27-yl]-3-methylpentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S)-2-amino-N-[(3R,6S,9E,12R,15Z,18R,21S,24R,27R,28R)-6-(3-aminopropyl)-3-benzyl-15-ethylidene-9-[hydroxy(1H-indol-3-yl)methylidene]-18-[(1S)-1-hydroxy-2-methylpropyl]-24-[(1S)-1-hydroxyethyl]-12,21-bis(hydroxymethyl)-28-isopropyl-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-27-yl]-3-methylpentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](N)C(=O)N[C@@H]1[C@H](OC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CCCN)NC(=O)\C(NC(=O)[C@@H](CO)NC(=O)\C(NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](NC1=O)[C@H](C)O)[C@@H](O)C(C)C)=C\C)=C(/O)C1=CNC2=CC=CC=C12)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H82N12O16/c1-9-29(7)40(59)52(79)69-44-47(28(5)6)85-57(84)37(23-31-17-12-11-13-18-31)63-49(76)36(21-16-22-58)62-55(82)43(46(74)33-24-60-35-20-15-14-19-32(33)35)68-50(77)38(25-70)64-48(75)34(10-2)61-54(81)42(45(73)27(3)4)67-51(78)39(26-71)65-53(80)41(30(8)72)66-56(44)83/h10-15,17-20,24,27-30,36-42,44-45,47,60,70-74H,9,16,21-23,25-26,58-59H2,1-8H3,(H,61,81)(H,62,82)(H,63,76)(H,64,75)(H,65,80)(H,66,83)(H,67,78)(H,68,77)(H,69,79)/b34-10-,46-43+/t29-,30-,36-,37+,38+,39-,40-,41+,42+,44+,45-,47+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MDODWZNDNCDVHR-OVARDYSGSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA020692 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78442930 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588924 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
