Showing NP-Card for Gladiobactin (NP0020029)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 05:31:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:32:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0020029 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Gladiobactin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Gladiobactin is found in Burkholderia gladioli. Based on a literature review very few articles have been published on (2R,3S)-3-{[(1S)-1-{[(1R)-1-{[(3R,9S,12R,15S)-9-(4-aminobutyl)-2,5,8,11,14-pentahydroxy-3,12-bis({3-[hydroxy(nitroso)amino]propyl})-1,4,7,10,13-pentaazacyclooctadeca-1,4,7,10,13-pentaen-15-yl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-2-hydroxy-3-[(1-hydroxydodecylidene)amino]propanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0020029 (Gladiobactin)
Mrv1652307042107503D
157157 0 0 0 0 999 V2000
15.0484 3.4040 1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0204 2.7242 0.2437 C 0 0 2 0 0 0 0 0 0 0 0 0
14.5569 1.3313 -0.1065 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5666 0.5956 -0.9811 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1893 -0.7623 -1.3212 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2564 -1.5378 -2.2347 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9519 -1.8541 -1.5511 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0136 -2.5024 -2.5535 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7138 -2.9443 -1.9724 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9625 -1.9197 -1.1888 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6126 -0.6262 -1.8016 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7555 0.1131 -0.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9318 0.9325 -1.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9044 -0.1360 0.5649 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1984 0.3939 1.7070 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8790 0.9396 1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6428 2.1464 1.3315 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9573 0.0768 0.6167 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6632 0.3863 0.1630 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4231 0.5540 -1.2974 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1767 1.5947 -1.8711 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6423 -0.5973 0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0452 -1.1503 1.8148 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4701 -0.8821 0.1360 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2927 -1.6980 0.3553 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0616 -2.7288 -0.7030 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1423 -3.6237 -0.7935 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8435 -0.6976 0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6345 0.2689 1.1875 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0492 -0.8174 -0.2860 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0243 0.2379 -0.0640 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4200 1.5937 -0.5846 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4838 2.6322 0.4840 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5648 3.6488 0.3935 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6689 3.3081 -0.4734 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0107 3.1017 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7596 2.6011 -1.0784 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6441 3.4051 1.1628 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3655 4.7267 1.1273 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4204 4.8624 0.0938 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0330 6.2398 0.1482 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1804 7.3307 -0.1034 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7165 8.5897 -0.0368 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8421 7.2620 -0.4343 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3657 7.6658 -1.5185 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2836 2.3064 1.8148 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6249 1.9581 1.9867 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0786 1.9755 3.1843 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6311 1.5590 0.9892 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2449 0.2593 1.3110 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.2175 -0.8536 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2847 -1.5080 0.2878 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9730 -1.3377 -0.2515 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2569 -1.9123 -1.5563 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1102 -3.0598 -1.7991 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7883 -4.4214 -1.3419 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5175 -4.9846 -1.9500 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3212 -6.3181 -1.4430 N 0 0 1 0 0 0 0 0 0 0 0 0
-8.2226 -2.1146 0.6627 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9634 -1.7876 1.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0055 -1.5803 2.5345 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6696 -1.6962 0.5815 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3750 -2.7870 -0.3640 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1891 -4.1716 0.0583 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1431 -4.8752 0.9228 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1590 -4.4729 2.3208 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2484 -4.7543 3.0715 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0611 -3.8673 2.9086 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7538 -3.9187 4.0888 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4958 -0.4134 -0.0543 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3323 0.0558 -0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3773 0.3836 -1.9513 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9956 1.4879 2.3527 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1213 2.5244 1.4440 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4482 1.9587 3.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2501 1.2461 4.6378 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1207 3.3424 3.7764 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0388 3.1806 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8778 4.4995 1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9540 2.9574 2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9243 3.3190 -0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0426 2.6303 0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5462 1.3864 -0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6572 0.7600 0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6297 0.4884 -0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4232 1.1209 -1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1773 -0.6709 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2696 -1.3512 -0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0904 -0.9677 -3.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7976 -2.4687 -2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1235 -2.4682 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4814 -0.8839 -1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9267 -1.8871 -3.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5358 -3.4510 -2.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9497 -3.7668 -1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0776 -3.3340 -2.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0589 -2.4000 -0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6277 -1.7048 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4592 0.0479 -2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0282 -0.6768 -2.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6774 -0.8251 0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9673 -0.4149 2.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3073 -0.9552 0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4229 1.4175 0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3359 0.8708 -1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5287 -0.4055 -1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5867 1.2058 -2.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2633 -0.3446 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4368 -2.2155 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8237 -3.3633 -0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0911 -2.2483 -1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7860 -3.3763 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1551 -1.6183 -0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0317 0.4166 1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8615 1.8607 -1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3416 1.3567 -0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5043 3.1730 0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5578 2.0540 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1101 4.5782 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8962 3.9771 1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4605 3.2059 -1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7124 3.6965 1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8072 4.8306 2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6410 5.5590 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9159 4.8319 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1698 4.0794 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9480 6.2378 -0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4969 6.4276 1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4888 8.6230 0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5520 1.6094 2.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3027 1.6295 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4610 2.3109 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7429 0.1450 2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4699 -0.3185 -0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2633 -2.1275 -2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6534 -1.0796 -2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1857 -3.1514 -2.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2031 -2.8858 -1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8136 -4.6445 -0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6104 -5.0895 -1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6408 -4.3694 -1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7121 -5.1068 -3.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7719 -6.5538 -0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3930 -7.0822 -2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6814 -3.0390 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8534 -1.7176 1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0974 -2.6794 -1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3866 -2.4766 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1672 -4.2320 0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0138 -4.8607 -0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1986 -4.7977 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9411 -5.9854 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0003 -5.1334 2.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3186 0.2166 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0241 1.0869 2.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9748 2.9752 1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7792 3.9511 4.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 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
19 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
25 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 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
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 2 0 0 0 0
38 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
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
53 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 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
65 66 1 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
62 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
15 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 2 0 0 0 0
75 77 1 0 0 0 0
71 31 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
2 81 1 0 0 0 0
2 82 1 0 0 0 0
3 83 1 0 0 0 0
3 84 1 0 0 0 0
4 85 1 0 0 0 0
4 86 1 0 0 0 0
5 87 1 0 0 0 0
5 88 1 0 0 0 0
6 89 1 0 0 0 0
6 90 1 0 0 0 0
7 91 1 0 0 0 0
7 92 1 0 0 0 0
8 93 1 0 0 0 0
8 94 1 0 0 0 0
9 95 1 0 0 0 0
9 96 1 0 0 0 0
10 97 1 0 0 0 0
10 98 1 0 0 0 0
11 99 1 0 0 0 0
11100 1 0 0 0 0
14101 1 0 0 0 0
15102 1 1 0 0 0
18103 1 0 0 0 0
19104 1 1 0 0 0
20105 1 0 0 0 0
20106 1 0 0 0 0
21107 1 0 0 0 0
24108 1 0 0 0 0
25109 1 1 0 0 0
26110 1 0 0 0 0
26111 1 0 0 0 0
27112 1 0 0 0 0
30113 1 0 0 0 0
31114 1 1 0 0 0
32115 1 0 0 0 0
32116 1 0 0 0 0
33117 1 0 0 0 0
33118 1 0 0 0 0
34119 1 0 0 0 0
34120 1 0 0 0 0
35121 1 0 0 0 0
38122 1 1 0 0 0
39123 1 0 0 0 0
39124 1 0 0 0 0
40125 1 0 0 0 0
40126 1 0 0 0 0
41127 1 0 0 0 0
41128 1 0 0 0 0
43129 1 0 0 0 0
46130 1 0 0 0 0
49131 1 0 0 0 0
49132 1 0 0 0 0
50133 1 0 0 0 0
53134 1 6 0 0 0
54135 1 0 0 0 0
54136 1 0 0 0 0
55137 1 0 0 0 0
55138 1 0 0 0 0
56139 1 0 0 0 0
56140 1 0 0 0 0
57141 1 0 0 0 0
57142 1 0 0 0 0
58143 1 0 0 0 0
58144 1 0 0 0 0
59145 1 0 0 0 0
62146 1 1 0 0 0
63147 1 0 0 0 0
63148 1 0 0 0 0
64149 1 0 0 0 0
64150 1 0 0 0 0
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65152 1 0 0 0 0
67153 1 0 0 0 0
70154 1 0 0 0 0
73155 1 1 0 0 0
74156 1 0 0 0 0
77157 1 0 0 0 0
M END
3D MOL for NP0020029 (Gladiobactin)
RDKit 3D
157157 0 0 0 0 0 0 0 0999 V2000
15.0484 3.4040 1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0204 2.7242 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5569 1.3313 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5666 0.5956 -0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1893 -0.7623 -1.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2564 -1.5378 -2.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9519 -1.8541 -1.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0136 -2.5024 -2.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7138 -2.9443 -1.9724 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9625 -1.9197 -1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6126 -0.6262 -1.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7555 0.1131 -0.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9318 0.9325 -1.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9044 -0.1360 0.5649 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1984 0.3939 1.7070 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8790 0.9396 1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6428 2.1464 1.3315 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9573 0.0768 0.6167 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6632 0.3863 0.1630 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4231 0.5540 -1.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1767 1.5947 -1.8711 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6423 -0.5973 0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0452 -1.1503 1.8148 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4701 -0.8821 0.1360 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2927 -1.6980 0.3553 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0616 -2.7288 -0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1423 -3.6237 -0.7935 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8435 -0.6976 0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6345 0.2689 1.1875 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0492 -0.8174 -0.2860 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0243 0.2379 -0.0640 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4200 1.5937 -0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4838 2.6322 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5648 3.6488 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6689 3.3081 -0.4734 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0107 3.1017 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7596 2.6011 -1.0784 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6441 3.4051 1.1628 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3655 4.7267 1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4204 4.8624 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0330 6.2398 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1804 7.3307 -0.1034 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7165 8.5897 -0.0368 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8421 7.2620 -0.4343 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3657 7.6658 -1.5185 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2836 2.3064 1.8148 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6249 1.9581 1.9867 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0786 1.9755 3.1843 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6311 1.5590 0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2449 0.2593 1.3110 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.2175 -0.8536 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2847 -1.5080 0.2878 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9730 -1.3377 -0.2515 C 0 0 2 0 0 0 0 0 0 0 0 0
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-10.1102 -3.0598 -1.7991 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.5175 -4.9846 -1.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3212 -6.3181 -1.4430 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2226 -2.1146 0.6627 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9634 -1.7876 1.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0055 -1.5803 2.5345 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6696 -1.6962 0.5815 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3750 -2.7870 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1891 -4.1716 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1431 -4.8752 0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1590 -4.4729 2.3208 N 0 0 0 0 0 0 0 0 0 0 0 0
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7.9956 1.4879 2.3527 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1213 2.5244 1.4440 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4482 1.9587 3.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2501 1.2461 4.6378 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1207 3.3424 3.7764 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0388 3.1806 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8778 4.4995 1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9540 2.9574 2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9243 3.3190 -0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0426 2.6303 0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5462 1.3864 -0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6572 0.7600 0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6297 0.4884 -0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4232 1.1209 -1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1773 -0.6709 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2696 -1.3512 -0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0904 -0.9677 -3.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7976 -2.4687 -2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1235 -2.4682 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4814 -0.8839 -1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9267 -1.8871 -3.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5358 -3.4510 -2.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9497 -3.7668 -1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0776 -3.3340 -2.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0589 -2.4000 -0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6277 -1.7048 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4592 0.0479 -2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0282 -0.6768 -2.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6774 -0.8251 0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9673 -0.4149 2.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3073 -0.9552 0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4229 1.4175 0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3359 0.8708 -1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5287 -0.4055 -1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5867 1.2058 -2.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2633 -0.3446 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4368 -2.2155 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7860 -3.3763 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0317 0.4166 1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3416 1.3567 -0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5043 3.1730 0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5578 2.0540 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1101 4.5782 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8962 3.9771 1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4605 3.2059 -1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7124 3.6965 1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8072 4.8306 2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6410 5.5590 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9159 4.8319 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1698 4.0794 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.4969 6.4276 1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.9748 2.9752 1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7792 3.9511 4.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
19 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
25 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
42 44 1 0
44 45 2 0
38 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 2 0
51 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
53 59 1 0
59 60 1 0
60 61 2 0
60 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
66 68 1 0
68 69 2 0
62 70 1 0
70 71 1 0
71 72 2 0
15 73 1 0
73 74 1 0
73 75 1 0
75 76 2 0
75 77 1 0
71 31 1 0
1 78 1 0
1 79 1 0
1 80 1 0
2 81 1 0
2 82 1 0
3 83 1 0
3 84 1 0
4 85 1 0
4 86 1 0
5 87 1 0
5 88 1 0
6 89 1 0
6 90 1 0
7 91 1 0
7 92 1 0
8 93 1 0
8 94 1 0
9 95 1 0
9 96 1 0
10 97 1 0
10 98 1 0
11 99 1 0
11100 1 0
14101 1 0
15102 1 1
18103 1 0
19104 1 1
20105 1 0
20106 1 0
21107 1 0
24108 1 0
25109 1 1
26110 1 0
26111 1 0
27112 1 0
30113 1 0
31114 1 1
32115 1 0
32116 1 0
33117 1 0
33118 1 0
34119 1 0
34120 1 0
35121 1 0
38122 1 1
39123 1 0
39124 1 0
40125 1 0
40126 1 0
41127 1 0
41128 1 0
43129 1 0
46130 1 0
49131 1 0
49132 1 0
50133 1 0
53134 1 6
54135 1 0
54136 1 0
55137 1 0
55138 1 0
56139 1 0
56140 1 0
57141 1 0
57142 1 0
58143 1 0
58144 1 0
59145 1 0
62146 1 1
63147 1 0
63148 1 0
64149 1 0
64150 1 0
65151 1 0
65152 1 0
67153 1 0
70154 1 0
73155 1 1
74156 1 0
77157 1 0
M END
3D SDF for NP0020029 (Gladiobactin)
Mrv1652307042107503D
157157 0 0 0 0 999 V2000
15.0484 3.4040 1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0204 2.7242 0.2437 C 0 0 2 0 0 0 0 0 0 0 0 0
14.5569 1.3313 -0.1065 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5666 0.5956 -0.9811 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1893 -0.7623 -1.3212 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2564 -1.5378 -2.2347 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9519 -1.8541 -1.5511 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0136 -2.5024 -2.5535 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7138 -2.9443 -1.9724 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9625 -1.9197 -1.1888 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6126 -0.6262 -1.8016 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7555 0.1131 -0.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9318 0.9325 -1.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9044 -0.1360 0.5649 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1984 0.3939 1.7070 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8790 0.9396 1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6428 2.1464 1.3315 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9573 0.0768 0.6167 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6632 0.3863 0.1630 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4231 0.5540 -1.2974 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1767 1.5947 -1.8711 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6423 -0.5973 0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0452 -1.1503 1.8148 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4701 -0.8821 0.1360 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2927 -1.6980 0.3553 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0616 -2.7288 -0.7030 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1423 -3.6237 -0.7935 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8435 -0.6976 0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6345 0.2689 1.1875 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0492 -0.8174 -0.2860 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0243 0.2379 -0.0640 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4200 1.5937 -0.5846 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4838 2.6322 0.4840 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5648 3.6488 0.3935 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6689 3.3081 -0.4734 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0107 3.1017 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.6441 3.4051 1.1628 C 0 0 1 0 0 0 0 0 0 0 0 0
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-8.4204 4.8624 0.0938 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0330 6.2398 0.1482 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1804 7.3307 -0.1034 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7165 8.5897 -0.0368 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8421 7.2620 -0.4343 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3657 7.6658 -1.5185 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2836 2.3064 1.8148 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6249 1.9581 1.9867 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0786 1.9755 3.1843 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6311 1.5590 0.9892 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2449 0.2593 1.3110 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.2175 -0.8536 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2847 -1.5080 0.2878 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9730 -1.3377 -0.2515 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2569 -1.9123 -1.5563 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1102 -3.0598 -1.7991 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.9634 -1.7876 1.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0055 -1.5803 2.5345 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6696 -1.6962 0.5815 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3750 -2.7870 -0.3640 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1891 -4.1716 0.0583 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1431 -4.8752 0.9228 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1590 -4.4729 2.3208 N 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0611 -3.8673 2.9086 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7538 -3.9187 4.0888 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4958 -0.4134 -0.0543 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3323 0.0558 -0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3773 0.3836 -1.9513 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9956 1.4879 2.3527 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1213 2.5244 1.4440 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4482 1.9587 3.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2501 1.2461 4.6378 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1207 3.3424 3.7764 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0388 3.1806 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8778 4.4995 1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9540 2.9574 2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9243 3.3190 -0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0426 2.6303 0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5462 1.3864 -0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6572 0.7600 0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6297 0.4884 -0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4232 1.1209 -1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1773 -0.6709 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2696 -1.3512 -0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0904 -0.9677 -3.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7976 -2.4687 -2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1235 -2.4682 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4814 -0.8839 -1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.5358 -3.4510 -2.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9497 -3.7668 -1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0776 -3.3340 -2.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0589 -2.4000 -0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6277 -1.7048 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4592 0.0479 -2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0282 -0.6768 -2.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6774 -0.8251 0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9673 -0.4149 2.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3073 -0.9552 0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4229 1.4175 0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3359 0.8708 -1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5287 -0.4055 -1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5867 1.2058 -2.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2633 -0.3446 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4368 -2.2155 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7860 -3.3763 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5520 1.6094 2.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.3930 -7.0822 -2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6814 -3.0390 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8534 -1.7176 1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0974 -2.6794 -1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3866 -2.4766 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1672 -4.2320 0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0138 -4.8607 -0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1986 -4.7977 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9411 -5.9854 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0003 -5.1334 2.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3186 0.2166 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0241 1.0869 2.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9748 2.9752 1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7792 3.9511 4.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 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
19 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
25 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 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
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 2 0 0 0 0
38 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
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
53 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 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
65 66 1 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
62 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
15 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 2 0 0 0 0
75 77 1 0 0 0 0
71 31 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
2 81 1 0 0 0 0
2 82 1 0 0 0 0
3 83 1 0 0 0 0
3 84 1 0 0 0 0
4 85 1 0 0 0 0
4 86 1 0 0 0 0
5 87 1 0 0 0 0
5 88 1 0 0 0 0
6 89 1 0 0 0 0
6 90 1 0 0 0 0
7 91 1 0 0 0 0
7 92 1 0 0 0 0
8 93 1 0 0 0 0
8 94 1 0 0 0 0
9 95 1 0 0 0 0
9 96 1 0 0 0 0
10 97 1 0 0 0 0
10 98 1 0 0 0 0
11 99 1 0 0 0 0
11100 1 0 0 0 0
14101 1 0 0 0 0
15102 1 1 0 0 0
18103 1 0 0 0 0
19104 1 1 0 0 0
20105 1 0 0 0 0
20106 1 0 0 0 0
21107 1 0 0 0 0
24108 1 0 0 0 0
25109 1 1 0 0 0
26110 1 0 0 0 0
26111 1 0 0 0 0
27112 1 0 0 0 0
30113 1 0 0 0 0
31114 1 1 0 0 0
32115 1 0 0 0 0
32116 1 0 0 0 0
33117 1 0 0 0 0
33118 1 0 0 0 0
34119 1 0 0 0 0
34120 1 0 0 0 0
35121 1 0 0 0 0
38122 1 1 0 0 0
39123 1 0 0 0 0
39124 1 0 0 0 0
40125 1 0 0 0 0
40126 1 0 0 0 0
41127 1 0 0 0 0
41128 1 0 0 0 0
43129 1 0 0 0 0
46130 1 0 0 0 0
49131 1 0 0 0 0
49132 1 0 0 0 0
50133 1 0 0 0 0
53134 1 6 0 0 0
54135 1 0 0 0 0
54136 1 0 0 0 0
55137 1 0 0 0 0
55138 1 0 0 0 0
56139 1 0 0 0 0
56140 1 0 0 0 0
57141 1 0 0 0 0
57142 1 0 0 0 0
58143 1 0 0 0 0
58144 1 0 0 0 0
59145 1 0 0 0 0
62146 1 1 0 0 0
63147 1 0 0 0 0
63148 1 0 0 0 0
64149 1 0 0 0 0
64150 1 0 0 0 0
65151 1 0 0 0 0
65152 1 0 0 0 0
67153 1 0 0 0 0
70154 1 0 0 0 0
73155 1 1 0 0 0
74156 1 0 0 0 0
77157 1 0 0 0 0
M END
> <DATABASE_ID>
NP0020029
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]ON(N=O)C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])N([H])C(=O)C([H])([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])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])O[H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])N(O[H])N=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C45H80N14O18/c1-2-3-4-5-6-7-8-9-10-20-34(62)55-36(37(64)45(72)73)44(71)54-33(27-61)43(70)53-32(26-60)42(69)52-30-17-13-22-47-38(65)28(18-14-23-58(76)56-74)49-35(63)25-48-39(66)29(16-11-12-21-46)50-41(68)31(51-40(30)67)19-15-24-59(77)57-75/h28-33,36-37,60-61,64,76-77H,2-27,46H2,1H3,(H,47,65)(H,48,66)(H,49,63)(H,50,68)(H,51,67)(H,52,69)(H,53,70)(H,54,71)(H,55,62)(H,72,73)/t28-,29+,30+,31-,32-,33+,36+,37-/m1/s1
> <INCHI_KEY>
WQTARHFENIUMEG-ZDVAZNSHSA-N
> <FORMULA>
C45H80N14O18
> <MOLECULAR_WEIGHT>
1105.215
> <EXACT_MASS>
1104.577501792
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
157
> <JCHEM_AVERAGE_POLARIZABILITY>
113.29060654118129
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S)-3-{[(1S)-1-{[(1R)-1-{[(3R,9S,12R,15S)-9-(4-aminobutyl)-3,12-bis({3-[hydroxy(nitroso)amino]propyl})-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclooctadecan-15-yl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-3-dodecanamido-2-hydroxypropanoic acid
> <ALOGPS_LOGP>
-2.82
> <JCHEM_LOGP>
-7.041168118806728
> <ALOGPS_LOGS>
-3.93
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.952097383315667
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2351602783675206
> <JCHEM_PKA_STRONGEST_BASIC>
10.536862450927359
> <JCHEM_POLAR_SURFACE_AREA>
491.71
> <JCHEM_REFRACTIVITY>
269.27100000000013
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.31e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-3-{[(1S)-1-{[(1R)-1-{[(3R,9S,12R,15S)-9-(4-aminobutyl)-3,12-bis({3-[hydroxy(nitroso)amino]propyl})-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclooctadecan-15-yl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-3-dodecanamido-2-hydroxypropanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0020029 (Gladiobactin)
RDKit 3D
157157 0 0 0 0 0 0 0 0999 V2000
15.0484 3.4040 1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0204 2.7242 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5569 1.3313 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5666 0.5956 -0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1893 -0.7623 -1.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2564 -1.5378 -2.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9519 -1.8541 -1.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0136 -2.5024 -2.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7138 -2.9443 -1.9724 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9625 -1.9197 -1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6126 -0.6262 -1.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7555 0.1131 -0.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9318 0.9325 -1.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9044 -0.1360 0.5649 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1984 0.3939 1.7070 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8790 0.9396 1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6428 2.1464 1.3315 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9573 0.0768 0.6167 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6632 0.3863 0.1630 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4231 0.5540 -1.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1767 1.5947 -1.8711 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6423 -0.5973 0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0452 -1.1503 1.8148 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4701 -0.8821 0.1360 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2927 -1.6980 0.3553 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0616 -2.7288 -0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1423 -3.6237 -0.7935 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8435 -0.6976 0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6345 0.2689 1.1875 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0492 -0.8174 -0.2860 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0243 0.2379 -0.0640 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4200 1.5937 -0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4838 2.6322 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5648 3.6488 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6689 3.3081 -0.4734 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0107 3.1017 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7596 2.6011 -1.0784 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6441 3.4051 1.1628 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3655 4.7267 1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4204 4.8624 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0330 6.2398 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1804 7.3307 -0.1034 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7165 8.5897 -0.0368 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8421 7.2620 -0.4343 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3657 7.6658 -1.5185 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2836 2.3064 1.8148 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6249 1.9581 1.9867 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0786 1.9755 3.1843 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6311 1.5590 0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2449 0.2593 1.3110 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.2175 -0.8536 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2847 -1.5080 0.2878 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9730 -1.3377 -0.2515 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2569 -1.9123 -1.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1102 -3.0598 -1.7991 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7883 -4.4214 -1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5175 -4.9846 -1.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3212 -6.3181 -1.4430 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2226 -2.1146 0.6627 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9634 -1.7876 1.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0055 -1.5803 2.5345 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6696 -1.6962 0.5815 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3750 -2.7870 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1891 -4.1716 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1431 -4.8752 0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1590 -4.4729 2.3208 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2484 -4.7543 3.0715 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0611 -3.8673 2.9086 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7538 -3.9187 4.0888 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4958 -0.4134 -0.0543 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3323 0.0558 -0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3773 0.3836 -1.9513 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9956 1.4879 2.3527 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1213 2.5244 1.4440 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4482 1.9587 3.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2501 1.2461 4.6378 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1207 3.3424 3.7764 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0388 3.1806 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8778 4.4995 1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9540 2.9574 2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9243 3.3190 -0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0426 2.6303 0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5462 1.3864 -0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6572 0.7600 0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6297 0.4884 -0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4232 1.1209 -1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1773 -0.6709 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2696 -1.3512 -0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0904 -0.9677 -3.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7976 -2.4687 -2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1235 -2.4682 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4814 -0.8839 -1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9267 -1.8871 -3.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5358 -3.4510 -2.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9497 -3.7668 -1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0776 -3.3340 -2.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0589 -2.4000 -0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6277 -1.7048 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4592 0.0479 -2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0282 -0.6768 -2.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6774 -0.8251 0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9673 -0.4149 2.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3073 -0.9552 0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4229 1.4175 0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3359 0.8708 -1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5287 -0.4055 -1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5867 1.2058 -2.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2633 -0.3446 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4368 -2.2155 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8237 -3.3633 -0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0911 -2.2483 -1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7860 -3.3763 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1551 -1.6183 -0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0317 0.4166 1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8615 1.8607 -1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3416 1.3567 -0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5043 3.1730 0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5578 2.0540 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1101 4.5782 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8962 3.9771 1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4605 3.2059 -1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7124 3.6965 1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8072 4.8306 2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6410 5.5590 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9159 4.8319 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1698 4.0794 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9480 6.2378 -0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4969 6.4276 1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4888 8.6230 0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5520 1.6094 2.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3027 1.6295 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4610 2.3109 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7429 0.1450 2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4699 -0.3185 -0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2633 -2.1275 -2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6534 -1.0796 -2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1857 -3.1514 -2.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2031 -2.8858 -1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8136 -4.6445 -0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6104 -5.0895 -1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6408 -4.3694 -1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7121 -5.1068 -3.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7719 -6.5538 -0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3930 -7.0822 -2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6814 -3.0390 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8534 -1.7176 1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0974 -2.6794 -1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3866 -2.4766 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1672 -4.2320 0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0138 -4.8607 -0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1986 -4.7977 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9411 -5.9854 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0003 -5.1334 2.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3186 0.2166 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0241 1.0869 2.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9748 2.9752 1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7792 3.9511 4.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
19 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
25 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
42 44 1 0
44 45 2 0
38 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 2 0
51 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
53 59 1 0
59 60 1 0
60 61 2 0
60 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
66 68 1 0
68 69 2 0
62 70 1 0
70 71 1 0
71 72 2 0
15 73 1 0
73 74 1 0
73 75 1 0
75 76 2 0
75 77 1 0
71 31 1 0
1 78 1 0
1 79 1 0
1 80 1 0
2 81 1 0
2 82 1 0
3 83 1 0
3 84 1 0
4 85 1 0
4 86 1 0
5 87 1 0
5 88 1 0
6 89 1 0
6 90 1 0
7 91 1 0
7 92 1 0
8 93 1 0
8 94 1 0
9 95 1 0
9 96 1 0
10 97 1 0
10 98 1 0
11 99 1 0
11100 1 0
14101 1 0
15102 1 1
18103 1 0
19104 1 1
20105 1 0
20106 1 0
21107 1 0
24108 1 0
25109 1 1
26110 1 0
26111 1 0
27112 1 0
30113 1 0
31114 1 1
32115 1 0
32116 1 0
33117 1 0
33118 1 0
34119 1 0
34120 1 0
35121 1 0
38122 1 1
39123 1 0
39124 1 0
40125 1 0
40126 1 0
41127 1 0
41128 1 0
43129 1 0
46130 1 0
49131 1 0
49132 1 0
50133 1 0
53134 1 6
54135 1 0
54136 1 0
55137 1 0
55138 1 0
56139 1 0
56140 1 0
57141 1 0
57142 1 0
58143 1 0
58144 1 0
59145 1 0
62146 1 1
63147 1 0
63148 1 0
64149 1 0
64150 1 0
65151 1 0
65152 1 0
67153 1 0
70154 1 0
73155 1 1
74156 1 0
77157 1 0
M END
PDB for NP0020029 (Gladiobactin)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 15.048 3.404 1.124 0.00 0.00 C+0 HETATM 2 C UNK 0 14.020 2.724 0.244 0.00 0.00 C+0 HETATM 3 C UNK 0 14.557 1.331 -0.107 0.00 0.00 C+0 HETATM 4 C UNK 0 13.567 0.596 -0.981 0.00 0.00 C+0 HETATM 5 C UNK 0 14.189 -0.762 -1.321 0.00 0.00 C+0 HETATM 6 C UNK 0 13.256 -1.538 -2.235 0.00 0.00 C+0 HETATM 7 C UNK 0 11.952 -1.854 -1.551 0.00 0.00 C+0 HETATM 8 C UNK 0 11.014 -2.502 -2.554 0.00 0.00 C+0 HETATM 9 C UNK 0 9.714 -2.944 -1.972 0.00 0.00 C+0 HETATM 10 C UNK 0 8.963 -1.920 -1.189 0.00 0.00 C+0 HETATM 11 C UNK 0 8.613 -0.626 -1.802 0.00 0.00 C+0 HETATM 12 C UNK 0 7.755 0.113 -0.781 0.00 0.00 C+0 HETATM 13 O UNK 0 6.932 0.933 -1.282 0.00 0.00 O+0 HETATM 14 N UNK 0 7.904 -0.136 0.565 0.00 0.00 N+0 HETATM 15 C UNK 0 7.198 0.394 1.707 0.00 0.00 C+0 HETATM 16 C UNK 0 5.879 0.940 1.206 0.00 0.00 C+0 HETATM 17 O UNK 0 5.643 2.146 1.331 0.00 0.00 O+0 HETATM 18 N UNK 0 4.957 0.077 0.617 0.00 0.00 N+0 HETATM 19 C UNK 0 3.663 0.386 0.163 0.00 0.00 C+0 HETATM 20 C UNK 0 3.423 0.554 -1.297 0.00 0.00 C+0 HETATM 21 O UNK 0 4.177 1.595 -1.871 0.00 0.00 O+0 HETATM 22 C UNK 0 2.642 -0.597 0.702 0.00 0.00 C+0 HETATM 23 O UNK 0 3.045 -1.150 1.815 0.00 0.00 O+0 HETATM 24 N UNK 0 1.470 -0.882 0.136 0.00 0.00 N+0 HETATM 25 C UNK 0 0.293 -1.698 0.355 0.00 0.00 C+0 HETATM 26 C UNK 0 0.062 -2.729 -0.703 0.00 0.00 C+0 HETATM 27 O UNK 0 1.142 -3.624 -0.794 0.00 0.00 O+0 HETATM 28 C UNK 0 -0.844 -0.698 0.435 0.00 0.00 C+0 HETATM 29 O UNK 0 -0.635 0.269 1.188 0.00 0.00 O+0 HETATM 30 N UNK 0 -2.049 -0.817 -0.286 0.00 0.00 N+0 HETATM 31 C UNK 0 -3.024 0.238 -0.064 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.420 1.594 -0.585 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.484 2.632 0.484 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.565 3.649 0.394 0.00 0.00 C+0 HETATM 35 N UNK 0 -4.669 3.308 -0.473 0.00 0.00 N+0 HETATM 36 C UNK 0 -6.011 3.102 -0.146 0.00 0.00 C+0 HETATM 37 O UNK 0 -6.760 2.601 -1.078 0.00 0.00 O+0 HETATM 38 C UNK 0 -6.644 3.405 1.163 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.365 4.727 1.127 0.00 0.00 C+0 HETATM 40 C UNK 0 -8.420 4.862 0.094 0.00 0.00 C+0 HETATM 41 C UNK 0 -9.033 6.240 0.148 0.00 0.00 C+0 HETATM 42 N UNK 0 -8.180 7.331 -0.103 0.00 0.00 N+0 HETATM 43 O UNK 0 -8.716 8.590 -0.037 0.00 0.00 O+0 HETATM 44 N UNK 0 -6.842 7.262 -0.434 0.00 0.00 N+0 HETATM 45 O UNK 0 -6.366 7.666 -1.519 0.00 0.00 O+0 HETATM 46 N UNK 0 -7.284 2.306 1.815 0.00 0.00 N+0 HETATM 47 C UNK 0 -8.625 1.958 1.987 0.00 0.00 C+0 HETATM 48 O UNK 0 -9.079 1.976 3.184 0.00 0.00 O+0 HETATM 49 C UNK 0 -9.631 1.559 0.989 0.00 0.00 C+0 HETATM 50 N UNK 0 -10.245 0.259 1.311 0.00 0.00 N+0 HETATM 51 C UNK 0 -10.217 -0.854 0.470 0.00 0.00 C+0 HETATM 52 O UNK 0 -11.285 -1.508 0.288 0.00 0.00 O+0 HETATM 53 C UNK 0 -8.973 -1.338 -0.252 0.00 0.00 C+0 HETATM 54 C UNK 0 -9.257 -1.912 -1.556 0.00 0.00 C+0 HETATM 55 C UNK 0 -10.110 -3.060 -1.799 0.00 0.00 C+0 HETATM 56 C UNK 0 -9.788 -4.421 -1.342 0.00 0.00 C+0 HETATM 57 C UNK 0 -8.518 -4.985 -1.950 0.00 0.00 C+0 HETATM 58 N UNK 0 -8.321 -6.318 -1.443 0.00 0.00 N+0 HETATM 59 N UNK 0 -8.223 -2.115 0.663 0.00 0.00 N+0 HETATM 60 C UNK 0 -6.963 -1.788 1.303 0.00 0.00 C+0 HETATM 61 O UNK 0 -7.005 -1.580 2.535 0.00 0.00 O+0 HETATM 62 C UNK 0 -5.670 -1.696 0.582 0.00 0.00 C+0 HETATM 63 C UNK 0 -5.375 -2.787 -0.364 0.00 0.00 C+0 HETATM 64 C UNK 0 -5.189 -4.172 0.058 0.00 0.00 C+0 HETATM 65 C UNK 0 -6.143 -4.875 0.923 0.00 0.00 C+0 HETATM 66 N UNK 0 -6.159 -4.473 2.321 0.00 0.00 N+0 HETATM 67 O UNK 0 -7.248 -4.754 3.071 0.00 0.00 O+0 HETATM 68 N UNK 0 -5.061 -3.867 2.909 0.00 0.00 N+0 HETATM 69 O UNK 0 -4.754 -3.919 4.089 0.00 0.00 O+0 HETATM 70 N UNK 0 -5.496 -0.413 -0.054 0.00 0.00 N+0 HETATM 71 C UNK 0 -4.332 0.056 -0.677 0.00 0.00 C+0 HETATM 72 O UNK 0 -4.377 0.384 -1.951 0.00 0.00 O+0 HETATM 73 C UNK 0 7.996 1.488 2.353 0.00 0.00 C+0 HETATM 74 O UNK 0 8.121 2.524 1.444 0.00 0.00 O+0 HETATM 75 C UNK 0 7.448 1.959 3.658 0.00 0.00 C+0 HETATM 76 O UNK 0 7.250 1.246 4.638 0.00 0.00 O+0 HETATM 77 O UNK 0 7.121 3.342 3.776 0.00 0.00 O+0 HETATM 78 H UNK 0 16.039 3.181 0.637 0.00 0.00 H+0 HETATM 79 H UNK 0 14.878 4.500 1.179 0.00 0.00 H+0 HETATM 80 H UNK 0 14.954 2.957 2.129 0.00 0.00 H+0 HETATM 81 H UNK 0 13.924 3.319 -0.703 0.00 0.00 H+0 HETATM 82 H UNK 0 13.043 2.630 0.724 0.00 0.00 H+0 HETATM 83 H UNK 0 15.546 1.386 -0.601 0.00 0.00 H+0 HETATM 84 H UNK 0 14.657 0.760 0.846 0.00 0.00 H+0 HETATM 85 H UNK 0 12.630 0.488 -0.403 0.00 0.00 H+0 HETATM 86 H UNK 0 13.423 1.121 -1.954 0.00 0.00 H+0 HETATM 87 H UNK 0 15.177 -0.671 -1.793 0.00 0.00 H+0 HETATM 88 H UNK 0 14.270 -1.351 -0.367 0.00 0.00 H+0 HETATM 89 H UNK 0 13.090 -0.968 -3.183 0.00 0.00 H+0 HETATM 90 H UNK 0 13.798 -2.469 -2.516 0.00 0.00 H+0 HETATM 91 H UNK 0 12.123 -2.468 -0.661 0.00 0.00 H+0 HETATM 92 H UNK 0 11.481 -0.884 -1.252 0.00 0.00 H+0 HETATM 93 H UNK 0 10.927 -1.887 -3.460 0.00 0.00 H+0 HETATM 94 H UNK 0 11.536 -3.451 -2.905 0.00 0.00 H+0 HETATM 95 H UNK 0 9.950 -3.767 -1.224 0.00 0.00 H+0 HETATM 96 H UNK 0 9.078 -3.334 -2.787 0.00 0.00 H+0 HETATM 97 H UNK 0 8.059 -2.400 -0.761 0.00 0.00 H+0 HETATM 98 H UNK 0 9.628 -1.705 -0.247 0.00 0.00 H+0 HETATM 99 H UNK 0 9.459 0.048 -2.038 0.00 0.00 H+0 HETATM 100 H UNK 0 8.028 -0.677 -2.754 0.00 0.00 H+0 HETATM 101 H UNK 0 8.677 -0.825 0.856 0.00 0.00 H+0 HETATM 102 H UNK 0 6.967 -0.415 2.422 0.00 0.00 H+0 HETATM 103 H UNK 0 5.307 -0.955 0.501 0.00 0.00 H+0 HETATM 104 H UNK 0 3.423 1.418 0.602 0.00 0.00 H+0 HETATM 105 H UNK 0 2.336 0.871 -1.428 0.00 0.00 H+0 HETATM 106 H UNK 0 3.529 -0.406 -1.815 0.00 0.00 H+0 HETATM 107 H UNK 0 4.587 1.206 -2.706 0.00 0.00 H+0 HETATM 108 H UNK 0 1.263 -0.345 -0.854 0.00 0.00 H+0 HETATM 109 H UNK 0 0.437 -2.216 1.325 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.824 -3.363 -0.489 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.091 -2.248 -1.702 0.00 0.00 H+0 HETATM 112 H UNK 0 1.786 -3.376 -0.055 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.155 -1.618 -0.917 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.032 0.417 1.019 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.861 1.861 -1.552 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.342 1.357 -0.740 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.504 3.173 0.607 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.558 2.054 1.466 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.110 4.578 -0.042 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.896 3.977 1.406 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.460 3.206 -1.532 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.712 3.696 1.812 0.00 0.00 H+0 HETATM 123 H UNK 0 -7.807 4.831 2.173 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.641 5.559 1.080 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.916 4.832 -0.938 0.00 0.00 H+0 HETATM 126 H UNK 0 -9.170 4.079 0.031 0.00 0.00 H+0 HETATM 127 H UNK 0 -9.948 6.238 -0.523 0.00 0.00 H+0 HETATM 128 H UNK 0 -9.497 6.428 1.169 0.00 0.00 H+0 HETATM 129 H UNK 0 -9.489 8.623 0.577 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.552 1.609 2.268 0.00 0.00 H+0 HETATM 131 H UNK 0 -9.303 1.630 -0.040 0.00 0.00 H+0 HETATM 132 H UNK 0 -10.461 2.311 1.091 0.00 0.00 H+0 HETATM 133 H UNK 0 -10.743 0.145 2.238 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.470 -0.319 -0.483 0.00 0.00 H+0 HETATM 135 H UNK 0 -8.263 -2.127 -2.101 0.00 0.00 H+0 HETATM 136 H UNK 0 -9.653 -1.080 -2.262 0.00 0.00 H+0 HETATM 137 H UNK 0 -10.186 -3.151 -2.946 0.00 0.00 H+0 HETATM 138 H UNK 0 -11.203 -2.886 -1.552 0.00 0.00 H+0 HETATM 139 H UNK 0 -9.814 -4.644 -0.285 0.00 0.00 H+0 HETATM 140 H UNK 0 -10.610 -5.090 -1.787 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.641 -4.369 -1.757 0.00 0.00 H+0 HETATM 142 H UNK 0 -8.712 -5.107 -3.045 0.00 0.00 H+0 HETATM 143 H UNK 0 -8.772 -6.554 -0.562 0.00 0.00 H+0 HETATM 144 H UNK 0 -8.393 -7.082 -2.114 0.00 0.00 H+0 HETATM 145 H UNK 0 -8.681 -3.039 0.939 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.853 -1.718 1.361 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.097 -2.679 -1.243 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.387 -2.477 -0.877 0.00 0.00 H+0 HETATM 149 H UNK 0 -4.167 -4.232 0.578 0.00 0.00 H+0 HETATM 150 H UNK 0 -5.014 -4.861 -0.842 0.00 0.00 H+0 HETATM 151 H UNK 0 -7.199 -4.798 0.536 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.941 -5.985 0.839 0.00 0.00 H+0 HETATM 153 H UNK 0 -8.000 -5.133 2.559 0.00 0.00 H+0 HETATM 154 H UNK 0 -6.319 0.217 -0.045 0.00 0.00 H+0 HETATM 155 H UNK 0 9.024 1.087 2.607 0.00 0.00 H+0 HETATM 156 H UNK 0 8.975 2.975 1.583 0.00 0.00 H+0 HETATM 157 H UNK 0 7.779 3.951 4.266 0.00 0.00 H+0 CONECT 1 2 78 79 80 CONECT 2 1 3 81 82 CONECT 3 2 4 83 84 CONECT 4 3 5 85 86 CONECT 5 4 6 87 88 CONECT 6 5 7 89 90 CONECT 7 6 8 91 92 CONECT 8 7 9 93 94 CONECT 9 8 10 95 96 CONECT 10 9 11 97 98 CONECT 11 10 12 99 100 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 101 CONECT 15 14 16 73 102 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 103 CONECT 19 18 20 22 104 CONECT 20 19 21 105 106 CONECT 21 20 107 CONECT 22 19 23 24 CONECT 23 22 CONECT 24 22 25 108 CONECT 25 24 26 28 109 CONECT 26 25 27 110 111 CONECT 27 26 112 CONECT 28 25 29 30 CONECT 29 28 CONECT 30 28 31 113 CONECT 31 30 32 71 114 CONECT 32 31 33 115 116 CONECT 33 32 34 117 118 CONECT 34 33 35 119 120 CONECT 35 34 36 121 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 46 122 CONECT 39 38 40 123 124 CONECT 40 39 41 125 126 CONECT 41 40 42 127 128 CONECT 42 41 43 44 CONECT 43 42 129 CONECT 44 42 45 CONECT 45 44 CONECT 46 38 47 130 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 131 132 CONECT 50 49 51 133 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 59 134 CONECT 54 53 55 135 136 CONECT 55 54 56 137 138 CONECT 56 55 57 139 140 CONECT 57 56 58 141 142 CONECT 58 57 143 144 CONECT 59 53 60 145 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 70 146 CONECT 63 62 64 147 148 CONECT 64 63 65 149 150 CONECT 65 64 66 151 152 CONECT 66 65 67 68 CONECT 67 66 153 CONECT 68 66 69 CONECT 69 68 CONECT 70 62 71 154 CONECT 71 70 72 31 CONECT 72 71 CONECT 73 15 74 75 155 CONECT 74 73 156 CONECT 75 73 76 77 CONECT 76 75 CONECT 77 75 157 CONECT 78 1 CONECT 79 1 CONECT 80 1 CONECT 81 2 CONECT 82 2 CONECT 83 3 CONECT 84 3 CONECT 85 4 CONECT 86 4 CONECT 87 5 CONECT 88 5 CONECT 89 6 CONECT 90 6 CONECT 91 7 CONECT 92 7 CONECT 93 8 CONECT 94 8 CONECT 95 9 CONECT 96 9 CONECT 97 10 CONECT 98 10 CONECT 99 11 CONECT 100 11 CONECT 101 14 CONECT 102 15 CONECT 103 18 CONECT 104 19 CONECT 105 20 CONECT 106 20 CONECT 107 21 CONECT 108 24 CONECT 109 25 CONECT 110 26 CONECT 111 26 CONECT 112 27 CONECT 113 30 CONECT 114 31 CONECT 115 32 CONECT 116 32 CONECT 117 33 CONECT 118 33 CONECT 119 34 CONECT 120 34 CONECT 121 35 CONECT 122 38 CONECT 123 39 CONECT 124 39 CONECT 125 40 CONECT 126 40 CONECT 127 41 CONECT 128 41 CONECT 129 43 CONECT 130 46 CONECT 131 49 CONECT 132 49 CONECT 133 50 CONECT 134 53 CONECT 135 54 CONECT 136 54 CONECT 137 55 CONECT 138 55 CONECT 139 56 CONECT 140 56 CONECT 141 57 CONECT 142 57 CONECT 143 58 CONECT 144 58 CONECT 145 59 CONECT 146 62 CONECT 147 63 CONECT 148 63 CONECT 149 64 CONECT 150 64 CONECT 151 65 CONECT 152 65 CONECT 153 67 CONECT 154 70 CONECT 155 73 CONECT 156 74 CONECT 157 77 MASTER 0 0 0 0 0 0 0 0 157 0 314 0 END SMILES for NP0020029 (Gladiobactin)[H]ON(N=O)C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])N([H])C(=O)C([H])([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])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])O[H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])N(O[H])N=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H] INCHI for NP0020029 (Gladiobactin)InChI=1S/C45H80N14O18/c1-2-3-4-5-6-7-8-9-10-20-34(62)55-36(37(64)45(72)73)44(71)54-33(27-61)43(70)53-32(26-60)42(69)52-30-17-13-22-47-38(65)28(18-14-23-58(76)56-74)49-35(63)25-48-39(66)29(16-11-12-21-46)50-41(68)31(51-40(30)67)19-15-24-59(77)57-75/h28-33,36-37,60-61,64,76-77H,2-27,46H2,1H3,(H,47,65)(H,48,66)(H,49,63)(H,50,68)(H,51,67)(H,52,69)(H,53,70)(H,54,71)(H,55,62)(H,72,73)/t28-,29+,30+,31-,32-,33+,36+,37-/m1/s1 3D Structure for NP0020029 (Gladiobactin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C45H80N14O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1105.2150 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1104.57750 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3S)-3-{[(1S)-1-{[(1R)-1-{[(3R,9S,12R,15S)-9-(4-aminobutyl)-3,12-bis({3-[hydroxy(nitroso)amino]propyl})-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclooctadecan-15-yl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-3-dodecanamido-2-hydroxypropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3S)-3-{[(1S)-1-{[(1R)-1-{[(3R,9S,12R,15S)-9-(4-aminobutyl)-3,12-bis({3-[hydroxy(nitroso)amino]propyl})-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclooctadecan-15-yl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-3-dodecanamido-2-hydroxypropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCC(=O)N[C@@H]([C@@H](O)C(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H]1CCCNC(=O)[C@@H](CCCN(O)N=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCCN(O)N=O)NC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C45H80N14O18/c1-2-3-4-5-6-7-8-9-10-20-34(62)55-36(37(64)45(72)73)44(71)54-33(27-61)43(70)53-32(26-60)42(69)52-30-17-13-22-47-38(65)28(18-14-23-58(76)56-74)49-35(63)25-48-39(66)29(16-11-12-21-46)50-41(68)31(51-40(30)67)19-15-24-59(77)57-75/h28-33,36-37,60-61,64,76-77H,2-27,46H2,1H3,(H,47,65)(H,48,66)(H,49,63)(H,50,68)(H,51,67)(H,52,69)(H,53,70)(H,54,71)(H,55,62)(H,72,73)/t28-,29+,30+,31-,32-,33+,36+,37-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WQTARHFENIUMEG-ZDVAZNSHSA-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 | NPA025690 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
