Showing NP-Card for Marinobactin E (NP0003158)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:31:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003158 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Marinobactin E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 2-{[2-({2-[(1,3-Dihydroxy-2-{[hydroxy({6,7,9-trihydroxy-8-[(1-hydroxyhexadecylidene)amino]-3,4,7,8-tetrahydro-2H-1,5-diazonin-2-yl})methylidene]amino}propylidene)amino]-1-hydroxy-5-(N-hydroxyacetamido)pentylidene}amino)-1,3-dihydroxypropylidene]amino}-5-(N-hydroxyacetamido)pentanoic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Marinobactin E is found in Marinobacter sp. Based on a literature review very few articles have been published on 2-{[2-({2-[(1,3-dihydroxy-2-{[hydroxy({6,7,9-trihydroxy-8-[(1-hydroxyhexadecylidene)amino]-3,4,7,8-tetrahydro-2H-1,5-diazonin-2-yl})methylidene]amino}propylidene)amino]-1-hydroxy-5-(N-hydroxyacetamido)pentylidene}amino)-1,3-dihydroxypropylidene]amino}-5-(N-hydroxyacetamido)pentanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003158 (Marinobactin E)
Mrv1652307012117073D
146146 0 0 0 0 999 V2000
16.2590 0.6609 1.9734 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1652 -0.5383 1.0458 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8058 -0.4600 0.3303 C 0 0 1 0 0 0 0 0 0 0 0 0
14.7283 0.7772 -0.4628 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4915 1.0846 -1.2293 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0596 0.2115 -2.3120 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6854 -1.1772 -2.2040 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5349 -1.6672 -1.4123 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5062 -1.3616 0.0385 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2972 -2.1027 0.6768 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3109 -1.8331 2.1433 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8944 -0.4693 2.5160 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4824 -0.1196 2.5746 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4312 -0.2008 1.6250 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3824 0.5428 0.3208 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0479 0.2097 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3745 -0.7340 0.2781 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4610 0.8287 -1.3701 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1510 0.4283 -1.8462 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0848 1.4130 -1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5233 2.4372 -0.7987 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7301 1.3145 -1.6943 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7733 0.2846 -1.3137 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3895 0.4125 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2686 0.8160 0.8949 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9074 0.1090 0.5368 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3082 0.2826 1.8871 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3446 1.7808 2.2196 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7438 1.9175 3.5318 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6052 -0.3069 2.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7019 -1.3692 2.9127 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7586 0.3905 1.8521 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1181 0.1532 2.1360 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5629 -1.2622 1.7913 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4928 -1.6116 0.3505 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0113 -3.0752 0.2202 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3291 -3.1294 0.7525 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4662 -3.4394 2.0707 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4876 -2.8982 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4331 -2.5899 -1.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6223 -2.9497 0.5061 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9302 1.1038 1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2325 1.7365 0.3965 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2816 1.3003 1.4047 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1703 2.1417 0.6221 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7842 2.0123 -0.8823 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6512 2.8637 -1.5475 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5437 1.6601 0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6777 0.6467 1.5730 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6999 2.0912 0.1391 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.9901 1.3478 0.4432 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.2534 0.5972 -0.7700 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.3219 -0.3400 -1.0264 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.7235 -0.1367 -1.2487 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.6178 0.4959 -0.3753 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.9384 1.8241 -0.5291 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.3005 -0.2111 0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.2704 0.4555 1.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0593 -1.4129 0.8271 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.8135 2.2462 1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2264 3.4214 1.5276 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.0893 2.1932 1.6458 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1795 -1.1003 -1.6281 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6604 -1.2502 -3.0611 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6990 0.0743 -3.6654 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8969 0.7729 -3.8907 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8864 1.8551 -4.5801 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2053 0.2703 -3.3357 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2204 1.0547 -3.8608 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8908 0.4203 2.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5970 1.5488 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2101 0.8156 2.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2203 -1.4294 1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9834 -0.5232 0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6618 -1.4127 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0655 -0.4088 1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9441 1.6543 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5705 0.7934 -1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6640 1.4523 -0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7620 2.0922 -1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2512 0.7414 -2.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9240 0.2612 -3.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5771 -1.8893 -2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3939 -1.4810 -3.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5274 -2.8193 -1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5587 -1.4051 -1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3893 -1.8753 0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5242 -0.3274 0.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4174 -1.7668 0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4899 -3.1618 0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4010 -1.9489 2.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8008 -2.6391 2.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2999 -0.2990 3.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5037 0.2810 1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0597 -0.4991 3.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5140 1.0205 2.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0405 -1.2727 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4742 0.2181 2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4969 1.6096 0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1160 0.1453 -0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9628 1.6040 -1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9361 -0.5559 -1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2897 2.1274 -2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1781 0.4563 -1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6156 -0.2705 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4732 -0.1364 2.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3081 2.1821 2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0193 2.2723 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6596 1.5905 3.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5508 1.2079 1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3450 0.3174 3.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0181 -2.0420 2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6128 -1.3150 2.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2006 -0.9951 -0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4965 -1.6256 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2930 -3.7108 0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9638 -3.3078 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3837 -3.1383 2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3935 -2.8990 -1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2897 -1.4842 -1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5990 -3.0804 -1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7586 0.7650 2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0243 3.1902 0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7682 2.4082 -0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8709 0.9765 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4786 2.9133 -2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7958 2.8631 -0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6352 0.5444 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3237 1.3898 -1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2250 0.1503 -1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2851 -1.1703 -0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9355 -1.0516 -1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8852 0.3404 -2.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2108 -1.1958 -1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3024 2.2183 -1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.5348 1.4343 1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.2165 -0.1236 1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.8317 0.6484 2.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5990 2.9977 2.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2254 -1.7142 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8542 -1.5575 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6144 -1.7797 -3.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9330 -1.8446 -3.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7881 0.5486 -3.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3576 -0.7763 -3.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6733 0.6601 -4.6551 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 1 0 0 0 0
13 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 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
27 30 1 0 0 0 0
30 31 2 0 0 0 0
30 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 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 2 0 0 0 0
33 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
45 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 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
55 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 2 0 0 0 0
51 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
23 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 2 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
68 19 1 0 0 0 0
1 70 1 0 0 0 0
1 71 1 0 0 0 0
1 72 1 0 0 0 0
2 73 1 0 0 0 0
2 74 1 0 0 0 0
3 75 1 0 0 0 0
3 76 1 0 0 0 0
4 77 1 0 0 0 0
4 78 1 0 0 0 0
5 79 1 0 0 0 0
5 80 1 0 0 0 0
6 81 1 0 0 0 0
6 82 1 0 0 0 0
7 83 1 0 0 0 0
7 84 1 0 0 0 0
8 85 1 0 0 0 0
8 86 1 0 0 0 0
9 87 1 0 0 0 0
9 88 1 0 0 0 0
10 89 1 0 0 0 0
10 90 1 0 0 0 0
11 91 1 0 0 0 0
11 92 1 0 0 0 0
12 93 1 0 0 0 0
12 94 1 0 0 0 0
13 95 1 0 0 0 0
13 96 1 0 0 0 0
14 97 1 0 0 0 0
14 98 1 0 0 0 0
15 99 1 0 0 0 0
15100 1 0 0 0 0
18101 1 0 0 0 0
19102 1 1 0 0 0
22103 1 0 0 0 0
23104 1 6 0 0 0
26105 1 0 0 0 0
27106 1 1 0 0 0
28107 1 0 0 0 0
28108 1 0 0 0 0
29109 1 0 0 0 0
32110 1 0 0 0 0
33111 1 1 0 0 0
34112 1 0 0 0 0
34113 1 0 0 0 0
35114 1 0 0 0 0
35115 1 0 0 0 0
36116 1 0 0 0 0
36117 1 0 0 0 0
38118 1 0 0 0 0
40119 1 0 0 0 0
40120 1 0 0 0 0
40121 1 0 0 0 0
44122 1 0 0 0 0
45123 1 1 0 0 0
46124 1 0 0 0 0
46125 1 0 0 0 0
47126 1 0 0 0 0
50127 1 0 0 0 0
51128 1 1 0 0 0
52129 1 0 0 0 0
52130 1 0 0 0 0
53131 1 0 0 0 0
53132 1 0 0 0 0
54133 1 0 0 0 0
54134 1 0 0 0 0
56135 1 0 0 0 0
58136 1 0 0 0 0
58137 1 0 0 0 0
58138 1 0 0 0 0
62139 1 0 0 0 0
63140 1 0 0 0 0
63141 1 0 0 0 0
64142 1 0 0 0 0
64143 1 0 0 0 0
65144 1 0 0 0 0
68145 1 1 0 0 0
69146 1 0 0 0 0
M END
3D MOL for NP0003158 (Marinobactin E)
RDKit 3D
146146 0 0 0 0 0 0 0 0999 V2000
16.2590 0.6609 1.9734 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1652 -0.5383 1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8058 -0.4600 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7283 0.7772 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4915 1.0846 -1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0596 0.2115 -2.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6854 -1.1772 -2.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5349 -1.6672 -1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5062 -1.3616 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2972 -2.1027 0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3109 -1.8331 2.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8944 -0.4693 2.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4824 -0.1196 2.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4312 -0.2008 1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3824 0.5428 0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0479 0.2097 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3745 -0.7340 0.2781 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4610 0.8287 -1.3701 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1510 0.4283 -1.8462 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0848 1.4130 -1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5233 2.4372 -0.7987 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7301 1.3145 -1.6943 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7733 0.2846 -1.3137 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3895 0.4125 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2686 0.8160 0.8949 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9074 0.1090 0.5368 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3082 0.2826 1.8871 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3446 1.7808 2.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7438 1.9175 3.5318 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6052 -0.3069 2.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7019 -1.3692 2.9127 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7586 0.3905 1.8521 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1181 0.1532 2.1360 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5629 -1.2622 1.7913 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4928 -1.6116 0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0113 -3.0752 0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3291 -3.1294 0.7525 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4662 -3.4394 2.0707 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4876 -2.8982 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4331 -2.5899 -1.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6223 -2.9497 0.5061 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9302 1.1038 1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2325 1.7365 0.3965 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2816 1.3003 1.4047 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1703 2.1417 0.6221 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7842 2.0123 -0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6512 2.8637 -1.5475 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5437 1.6601 0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6777 0.6467 1.5730 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6999 2.0912 0.1391 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.9901 1.3478 0.4432 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.2534 0.5972 -0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3219 -0.3400 -1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7235 -0.1367 -1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6178 0.4959 -0.3753 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.9384 1.8241 -0.5291 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.3005 -0.2111 0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.2704 0.4555 1.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0593 -1.4129 0.8271 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.8135 2.2462 1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2264 3.4214 1.5276 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.0893 2.1932 1.6458 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1795 -1.1003 -1.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6604 -1.2502 -3.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6990 0.0743 -3.6654 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8969 0.7729 -3.8907 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8864 1.8551 -4.5801 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2053 0.2703 -3.3357 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2204 1.0547 -3.8608 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8908 0.4203 2.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5970 1.5488 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2101 0.8156 2.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2203 -1.4294 1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9834 -0.5232 0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6618 -1.4127 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0655 -0.4088 1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9441 1.6543 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5705 0.7934 -1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6640 1.4523 -0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7620 2.0922 -1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2512 0.7414 -2.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9240 0.2612 -3.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5771 -1.8893 -2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3939 -1.4810 -3.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5274 -2.8193 -1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5587 -1.4051 -1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3893 -1.8753 0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5242 -0.3274 0.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4174 -1.7668 0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4899 -3.1618 0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4010 -1.9489 2.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8008 -2.6391 2.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2999 -0.2990 3.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5037 0.2810 1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0597 -0.4991 3.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5140 1.0205 2.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0405 -1.2727 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4742 0.2181 2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4969 1.6096 0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1160 0.1453 -0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9628 1.6040 -1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9361 -0.5559 -1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2897 2.1274 -2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1781 0.4563 -1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6156 -0.2705 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4732 -0.1364 2.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3081 2.1821 2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0193 2.2723 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6596 1.5905 3.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5508 1.2079 1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3450 0.3174 3.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0181 -2.0420 2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
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-13.2851 -1.1703 -0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2254 -1.7142 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8542 -1.5575 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6144 -1.7797 -3.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9330 -1.8446 -3.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7881 0.5486 -3.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3576 -0.7763 -3.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6733 0.6601 -4.6551 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 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
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20 22 1 0
22 23 1 0
23 24 1 0
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27 28 1 0
28 29 1 0
27 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
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33 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
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46 47 1 0
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50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
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55 56 1 0
55 57 1 0
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51 60 1 0
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23 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
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68 19 1 0
1 70 1 0
1 71 1 0
1 72 1 0
2 73 1 0
2 74 1 0
3 75 1 0
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4 78 1 0
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6 82 1 0
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11 91 1 0
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12 93 1 0
12 94 1 0
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13 96 1 0
14 97 1 0
14 98 1 0
15 99 1 0
15100 1 0
18101 1 0
19102 1 1
22103 1 0
23104 1 6
26105 1 0
27106 1 1
28107 1 0
28108 1 0
29109 1 0
32110 1 0
33111 1 1
34112 1 0
34113 1 0
35114 1 0
35115 1 0
36116 1 0
36117 1 0
38118 1 0
40119 1 0
40120 1 0
40121 1 0
44122 1 0
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46125 1 0
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50127 1 0
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62139 1 0
63140 1 0
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64142 1 0
64143 1 0
65144 1 0
68145 1 1
69146 1 0
M END
3D SDF for NP0003158 (Marinobactin E)
Mrv1652307012117073D
146146 0 0 0 0 999 V2000
16.2590 0.6609 1.9734 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1652 -0.5383 1.0458 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8058 -0.4600 0.3303 C 0 0 1 0 0 0 0 0 0 0 0 0
14.7283 0.7772 -0.4628 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4915 1.0846 -1.2293 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0596 0.2115 -2.3120 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6854 -1.1772 -2.2040 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5349 -1.6672 -1.4123 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5062 -1.3616 0.0385 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2972 -2.1027 0.6768 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3109 -1.8331 2.1433 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8944 -0.4693 2.5160 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4824 -0.1196 2.5746 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4312 -0.2008 1.6250 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3824 0.5428 0.3208 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0479 0.2097 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3745 -0.7340 0.2781 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4610 0.8287 -1.3701 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1510 0.4283 -1.8462 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0848 1.4130 -1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5233 2.4372 -0.7987 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7301 1.3145 -1.6943 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7733 0.2846 -1.3137 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3895 0.4125 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2686 0.8160 0.8949 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9074 0.1090 0.5368 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3082 0.2826 1.8871 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3446 1.7808 2.2196 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.6052 -0.3069 2.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7586 0.3905 1.8521 N 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5629 -1.2622 1.7913 C 0 0 1 0 0 0 0 0 0 0 0 0
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-6.0113 -3.0752 0.2202 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.9302 1.1038 1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2325 1.7365 0.3965 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2816 1.3003 1.4047 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1703 2.1417 0.6221 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7842 2.0123 -0.8823 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6512 2.8637 -1.5475 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5437 1.6601 0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6777 0.6467 1.5730 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6999 2.0912 0.1391 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.9901 1.3478 0.4432 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.2534 0.5972 -0.7700 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.3219 -0.3400 -1.0264 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.7235 -0.1367 -1.2487 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.6178 0.4959 -0.3753 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.9384 1.8241 -0.5291 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.3005 -0.2111 0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.2704 0.4555 1.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0593 -1.4129 0.8271 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.8135 2.2462 1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2264 3.4214 1.5276 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.0893 2.1932 1.6458 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1795 -1.1003 -1.6281 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6604 -1.2502 -3.0611 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6990 0.0743 -3.6654 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8969 0.7729 -3.8907 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8864 1.8551 -4.5801 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2053 0.2703 -3.3357 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2204 1.0547 -3.8608 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8908 0.4203 2.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5970 1.5488 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2101 0.8156 2.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2203 -1.4294 1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9834 -0.5232 0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6618 -1.4127 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0655 -0.4088 1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9441 1.6543 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5705 0.7934 -1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6640 1.4523 -0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7620 2.0922 -1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2512 0.7414 -2.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9240 0.2612 -3.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5771 -1.8893 -2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3939 -1.4810 -3.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5274 -2.8193 -1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5587 -1.4051 -1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3893 -1.8753 0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5242 -0.3274 0.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4174 -1.7668 0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4899 -3.1618 0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4010 -1.9489 2.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8008 -2.6391 2.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2999 -0.2990 3.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5037 0.2810 1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0597 -0.4991 3.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5140 1.0205 2.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0405 -1.2727 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4742 0.2181 2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4969 1.6096 0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1160 0.1453 -0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9628 1.6040 -1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9361 -0.5559 -1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2897 2.1274 -2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1781 0.4563 -1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6156 -0.2705 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4732 -0.1364 2.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0193 2.2723 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6596 1.5905 3.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5508 1.2079 1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.6733 0.6601 -4.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
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7 84 1 0 0 0 0
8 85 1 0 0 0 0
8 86 1 0 0 0 0
9 87 1 0 0 0 0
9 88 1 0 0 0 0
10 89 1 0 0 0 0
10 90 1 0 0 0 0
11 91 1 0 0 0 0
11 92 1 0 0 0 0
12 93 1 0 0 0 0
12 94 1 0 0 0 0
13 95 1 0 0 0 0
13 96 1 0 0 0 0
14 97 1 0 0 0 0
14 98 1 0 0 0 0
15 99 1 0 0 0 0
15100 1 0 0 0 0
18101 1 0 0 0 0
19102 1 1 0 0 0
22103 1 0 0 0 0
23104 1 6 0 0 0
26105 1 0 0 0 0
27106 1 1 0 0 0
28107 1 0 0 0 0
28108 1 0 0 0 0
29109 1 0 0 0 0
32110 1 0 0 0 0
33111 1 1 0 0 0
34112 1 0 0 0 0
34113 1 0 0 0 0
35114 1 0 0 0 0
35115 1 0 0 0 0
36116 1 0 0 0 0
36117 1 0 0 0 0
38118 1 0 0 0 0
40119 1 0 0 0 0
40120 1 0 0 0 0
40121 1 0 0 0 0
44122 1 0 0 0 0
45123 1 1 0 0 0
46124 1 0 0 0 0
46125 1 0 0 0 0
47126 1 0 0 0 0
50127 1 0 0 0 0
51128 1 1 0 0 0
52129 1 0 0 0 0
52130 1 0 0 0 0
53131 1 0 0 0 0
53132 1 0 0 0 0
54133 1 0 0 0 0
54134 1 0 0 0 0
56135 1 0 0 0 0
58136 1 0 0 0 0
58137 1 0 0 0 0
58138 1 0 0 0 0
62139 1 0 0 0 0
63140 1 0 0 0 0
63141 1 0 0 0 0
64142 1 0 0 0 0
64143 1 0 0 0 0
65144 1 0 0 0 0
68145 1 1 0 0 0
69146 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003158
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]ON(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[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@@]1([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])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C(=O)N([H])C([H])([H])C1([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])N(O[H])C(=O)C([H])([H])[H])C([H])([H])O[H])C(=O)O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C44H77N9O16/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-35(58)51-36-37(59)43(65)45-23-22-31(47-42(36)64)39(61)50-33(26-54)40(62)46-30(19-17-24-52(68)28(2)56)38(60)49-34(27-55)41(63)48-32(44(66)67)20-18-25-53(69)29(3)57/h30-34,36-37,54-55,59,68-69H,4-27H2,1-3H3,(H,45,65)(H,46,62)(H,47,64)(H,48,63)(H,49,60)(H,50,61)(H,51,58)(H,66,67)/t30-,31+,32-,33+,34+,36-,37+/m1/s1
> <INCHI_KEY>
RVSQQANSFOFXSS-UHFFFAOYSA-N
> <FORMULA>
C44H77N9O16
> <MOLECULAR_WEIGHT>
988.147
> <EXACT_MASS>
987.548827435
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
146
> <JCHEM_AVERAGE_POLARIZABILITY>
104.86645060064372
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-{[(2S,7S,8R)-8-hexadecanamido-7-hydroxy-6,9-dioxo-1,5-diazonan-2-yl]formamido}-3-hydroxypropanamido]-5-(N-hydroxyacetamido)pentanamido]-3-hydroxypropanamido]-5-(N-hydroxyacetamido)pentanoic acid
> <ALOGPS_LOGP>
1.12
> <JCHEM_LOGP>
-2.986570172666665
> <ALOGPS_LOGS>
-4.57
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.110133126089199
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6363491885859127
> <JCHEM_PKA_STRONGEST_BASIC>
-5.680421709259304
> <JCHEM_POLAR_SURFACE_AREA>
382.77
> <JCHEM_REFRACTIVITY>
244.0349000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
34
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.66e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-{[(2S,7S,8R)-8-hexadecanamido-7-hydroxy-6,9-dioxo-1,5-diazonan-2-yl]formamido}-3-hydroxypropanamido]-5-(N-hydroxyacetamido)pentanamido]-3-hydroxypropanamido]-5-(N-hydroxyacetamido)pentanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003158 (Marinobactin E)
RDKit 3D
146146 0 0 0 0 0 0 0 0999 V2000
16.2590 0.6609 1.9734 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1652 -0.5383 1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8058 -0.4600 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7283 0.7772 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4915 1.0846 -1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0596 0.2115 -2.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6854 -1.1772 -2.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5349 -1.6672 -1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5062 -1.3616 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2972 -2.1027 0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3109 -1.8331 2.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8944 -0.4693 2.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4824 -0.1196 2.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4312 -0.2008 1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3824 0.5428 0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0479 0.2097 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3745 -0.7340 0.2781 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4610 0.8287 -1.3701 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1510 0.4283 -1.8462 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0848 1.4130 -1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5233 2.4372 -0.7987 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7301 1.3145 -1.6943 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7733 0.2846 -1.3137 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3895 0.4125 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2686 0.8160 0.8949 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9074 0.1090 0.5368 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3082 0.2826 1.8871 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3446 1.7808 2.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7438 1.9175 3.5318 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6052 -0.3069 2.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7019 -1.3692 2.9127 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7586 0.3905 1.8521 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1181 0.1532 2.1360 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5629 -1.2622 1.7913 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4928 -1.6116 0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0113 -3.0752 0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3291 -3.1294 0.7525 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4662 -3.4394 2.0707 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4876 -2.8982 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4331 -2.5899 -1.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6223 -2.9497 0.5061 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9302 1.1038 1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2325 1.7365 0.3965 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2816 1.3003 1.4047 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1703 2.1417 0.6221 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7842 2.0123 -0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6512 2.8637 -1.5475 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5437 1.6601 0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6777 0.6467 1.5730 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6999 2.0912 0.1391 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.9901 1.3478 0.4432 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.2534 0.5972 -0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3219 -0.3400 -1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7235 -0.1367 -1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6178 0.4959 -0.3753 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.9384 1.8241 -0.5291 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.3005 -0.2111 0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.2704 0.4555 1.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0593 -1.4129 0.8271 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.8135 2.2462 1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2264 3.4214 1.5276 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.0893 2.1932 1.6458 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1795 -1.1003 -1.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6604 -1.2502 -3.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6990 0.0743 -3.6654 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8969 0.7729 -3.8907 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8864 1.8551 -4.5801 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2053 0.2703 -3.3357 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2204 1.0547 -3.8608 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8908 0.4203 2.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5970 1.5488 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2101 0.8156 2.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2203 -1.4294 1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9834 -0.5232 0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6618 -1.4127 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0655 -0.4088 1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9441 1.6543 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5705 0.7934 -1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6640 1.4523 -0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7620 2.0922 -1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2512 0.7414 -2.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9240 0.2612 -3.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5771 -1.8893 -2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3939 -1.4810 -3.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5274 -2.8193 -1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5587 -1.4051 -1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3893 -1.8753 0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5242 -0.3274 0.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4174 -1.7668 0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4899 -3.1618 0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4010 -1.9489 2.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8008 -2.6391 2.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2999 -0.2990 3.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5037 0.2810 1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0597 -0.4991 3.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5140 1.0205 2.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0405 -1.2727 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4742 0.2181 2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4969 1.6096 0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1160 0.1453 -0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9628 1.6040 -1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9361 -0.5559 -1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2897 2.1274 -2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1781 0.4563 -1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6156 -0.2705 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4732 -0.1364 2.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3081 2.1821 2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0193 2.2723 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6596 1.5905 3.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5508 1.2079 1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3450 0.3174 3.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0181 -2.0420 2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6128 -1.3150 2.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2006 -0.9951 -0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4965 -1.6256 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2930 -3.7108 0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9638 -3.3078 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3837 -3.1383 2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3935 -2.8990 -1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2897 -1.4842 -1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5990 -3.0804 -1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7586 0.7650 2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0243 3.1902 0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7682 2.4082 -0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8709 0.9765 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4786 2.9133 -2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7958 2.8631 -0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6352 0.5444 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3237 1.3898 -1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2250 0.1503 -1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2851 -1.1703 -0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9355 -1.0516 -1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8852 0.3404 -2.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2108 -1.1958 -1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3024 2.2183 -1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.5348 1.4343 1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.2165 -0.1236 1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.8317 0.6484 2.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5990 2.9977 2.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2254 -1.7142 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8542 -1.5575 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6144 -1.7797 -3.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9330 -1.8446 -3.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7881 0.5486 -3.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3576 -0.7763 -3.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6733 0.6601 -4.6551 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 1 0
13 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 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
27 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
39 41 2 0
33 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
45 48 1 0
48 49 2 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
55 57 1 0
57 58 1 0
57 59 2 0
51 60 1 0
60 61 2 0
60 62 1 0
23 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 2 0
66 68 1 0
68 69 1 0
68 19 1 0
1 70 1 0
1 71 1 0
1 72 1 0
2 73 1 0
2 74 1 0
3 75 1 0
3 76 1 0
4 77 1 0
4 78 1 0
5 79 1 0
5 80 1 0
6 81 1 0
6 82 1 0
7 83 1 0
7 84 1 0
8 85 1 0
8 86 1 0
9 87 1 0
9 88 1 0
10 89 1 0
10 90 1 0
11 91 1 0
11 92 1 0
12 93 1 0
12 94 1 0
13 95 1 0
13 96 1 0
14 97 1 0
14 98 1 0
15 99 1 0
15100 1 0
18101 1 0
19102 1 1
22103 1 0
23104 1 6
26105 1 0
27106 1 1
28107 1 0
28108 1 0
29109 1 0
32110 1 0
33111 1 1
34112 1 0
34113 1 0
35114 1 0
35115 1 0
36116 1 0
36117 1 0
38118 1 0
40119 1 0
40120 1 0
40121 1 0
44122 1 0
45123 1 1
46124 1 0
46125 1 0
47126 1 0
50127 1 0
51128 1 1
52129 1 0
52130 1 0
53131 1 0
53132 1 0
54133 1 0
54134 1 0
56135 1 0
58136 1 0
58137 1 0
58138 1 0
62139 1 0
63140 1 0
63141 1 0
64142 1 0
64143 1 0
65144 1 0
68145 1 1
69146 1 0
M END
PDB for NP0003158 (Marinobactin E)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 16.259 0.661 1.973 0.00 0.00 C+0 HETATM 2 C UNK 0 16.165 -0.538 1.046 0.00 0.00 C+0 HETATM 3 C UNK 0 14.806 -0.460 0.330 0.00 0.00 C+0 HETATM 4 C UNK 0 14.728 0.777 -0.463 0.00 0.00 C+0 HETATM 5 C UNK 0 13.492 1.085 -1.229 0.00 0.00 C+0 HETATM 6 C UNK 0 13.060 0.212 -2.312 0.00 0.00 C+0 HETATM 7 C UNK 0 12.685 -1.177 -2.204 0.00 0.00 C+0 HETATM 8 C UNK 0 11.535 -1.667 -1.412 0.00 0.00 C+0 HETATM 9 C UNK 0 11.506 -1.362 0.039 0.00 0.00 C+0 HETATM 10 C UNK 0 10.297 -2.103 0.677 0.00 0.00 C+0 HETATM 11 C UNK 0 10.311 -1.833 2.143 0.00 0.00 C+0 HETATM 12 C UNK 0 9.894 -0.469 2.516 0.00 0.00 C+0 HETATM 13 C UNK 0 8.482 -0.120 2.575 0.00 0.00 C+0 HETATM 14 C UNK 0 7.431 -0.201 1.625 0.00 0.00 C+0 HETATM 15 C UNK 0 7.382 0.543 0.321 0.00 0.00 C+0 HETATM 16 C UNK 0 6.048 0.210 -0.275 0.00 0.00 C+0 HETATM 17 O UNK 0 5.375 -0.734 0.278 0.00 0.00 O+0 HETATM 18 N UNK 0 5.461 0.829 -1.370 0.00 0.00 N+0 HETATM 19 C UNK 0 4.151 0.428 -1.846 0.00 0.00 C+0 HETATM 20 C UNK 0 3.085 1.413 -1.443 0.00 0.00 C+0 HETATM 21 O UNK 0 3.523 2.437 -0.799 0.00 0.00 O+0 HETATM 22 N UNK 0 1.730 1.315 -1.694 0.00 0.00 N+0 HETATM 23 C UNK 0 0.773 0.285 -1.314 0.00 0.00 C+0 HETATM 24 C UNK 0 0.390 0.413 0.106 0.00 0.00 C+0 HETATM 25 O UNK 0 1.269 0.816 0.895 0.00 0.00 O+0 HETATM 26 N UNK 0 -0.907 0.109 0.537 0.00 0.00 N+0 HETATM 27 C UNK 0 -1.308 0.283 1.887 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.345 1.781 2.220 0.00 0.00 C+0 HETATM 29 O UNK 0 -1.744 1.918 3.532 0.00 0.00 O+0 HETATM 30 C UNK 0 -2.605 -0.307 2.262 0.00 0.00 C+0 HETATM 31 O UNK 0 -2.702 -1.369 2.913 0.00 0.00 O+0 HETATM 32 N UNK 0 -3.759 0.391 1.852 0.00 0.00 N+0 HETATM 33 C UNK 0 -5.118 0.153 2.136 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.563 -1.262 1.791 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.493 -1.612 0.351 0.00 0.00 C+0 HETATM 36 C UNK 0 -6.011 -3.075 0.220 0.00 0.00 C+0 HETATM 37 N UNK 0 -7.329 -3.129 0.753 0.00 0.00 N+0 HETATM 38 O UNK 0 -7.466 -3.439 2.071 0.00 0.00 O+0 HETATM 39 C UNK 0 -8.488 -2.898 -0.022 0.00 0.00 C+0 HETATM 40 C UNK 0 -8.433 -2.590 -1.479 0.00 0.00 C+0 HETATM 41 O UNK 0 -9.622 -2.950 0.506 0.00 0.00 O+0 HETATM 42 C UNK 0 -5.930 1.104 1.283 0.00 0.00 C+0 HETATM 43 O UNK 0 -5.232 1.736 0.397 0.00 0.00 O+0 HETATM 44 N UNK 0 -7.282 1.300 1.405 0.00 0.00 N+0 HETATM 45 C UNK 0 -8.170 2.142 0.622 0.00 0.00 C+0 HETATM 46 C UNK 0 -7.784 2.012 -0.882 0.00 0.00 C+0 HETATM 47 O UNK 0 -8.651 2.864 -1.548 0.00 0.00 O+0 HETATM 48 C UNK 0 -9.544 1.660 0.753 0.00 0.00 C+0 HETATM 49 O UNK 0 -9.678 0.647 1.573 0.00 0.00 O+0 HETATM 50 N UNK 0 -10.700 2.091 0.139 0.00 0.00 N+0 HETATM 51 C UNK 0 -11.990 1.348 0.443 0.00 0.00 C+0 HETATM 52 C UNK 0 -12.253 0.597 -0.770 0.00 0.00 C+0 HETATM 53 C UNK 0 -13.322 -0.340 -1.026 0.00 0.00 C+0 HETATM 54 C UNK 0 -14.723 -0.137 -1.249 0.00 0.00 C+0 HETATM 55 N UNK 0 -15.618 0.496 -0.375 0.00 0.00 N+0 HETATM 56 O UNK 0 -15.938 1.824 -0.529 0.00 0.00 O+0 HETATM 57 C UNK 0 -16.300 -0.211 0.663 0.00 0.00 C+0 HETATM 58 C UNK 0 -17.270 0.456 1.541 0.00 0.00 C+0 HETATM 59 O UNK 0 -16.059 -1.413 0.827 0.00 0.00 O+0 HETATM 60 C UNK 0 -12.813 2.246 1.187 0.00 0.00 C+0 HETATM 61 O UNK 0 -12.226 3.421 1.528 0.00 0.00 O+0 HETATM 62 O UNK 0 -14.089 2.193 1.646 0.00 0.00 O+0 HETATM 63 C UNK 0 1.180 -1.100 -1.628 0.00 0.00 C+0 HETATM 64 C UNK 0 1.660 -1.250 -3.061 0.00 0.00 C+0 HETATM 65 N UNK 0 1.699 0.074 -3.665 0.00 0.00 N+0 HETATM 66 C UNK 0 2.897 0.773 -3.891 0.00 0.00 C+0 HETATM 67 O UNK 0 2.886 1.855 -4.580 0.00 0.00 O+0 HETATM 68 C UNK 0 4.205 0.270 -3.336 0.00 0.00 C+0 HETATM 69 O UNK 0 5.220 1.055 -3.861 0.00 0.00 O+0 HETATM 70 H UNK 0 16.891 0.420 2.851 0.00 0.00 H+0 HETATM 71 H UNK 0 16.597 1.549 1.435 0.00 0.00 H+0 HETATM 72 H UNK 0 15.210 0.816 2.343 0.00 0.00 H+0 HETATM 73 H UNK 0 16.220 -1.429 1.675 0.00 0.00 H+0 HETATM 74 H UNK 0 16.983 -0.523 0.334 0.00 0.00 H+0 HETATM 75 H UNK 0 14.662 -1.413 -0.155 0.00 0.00 H+0 HETATM 76 H UNK 0 14.066 -0.409 1.194 0.00 0.00 H+0 HETATM 77 H UNK 0 14.944 1.654 0.236 0.00 0.00 H+0 HETATM 78 H UNK 0 15.570 0.793 -1.232 0.00 0.00 H+0 HETATM 79 H UNK 0 12.664 1.452 -0.567 0.00 0.00 H+0 HETATM 80 H UNK 0 13.762 2.092 -1.761 0.00 0.00 H+0 HETATM 81 H UNK 0 12.251 0.741 -2.959 0.00 0.00 H+0 HETATM 82 H UNK 0 13.924 0.261 -3.097 0.00 0.00 H+0 HETATM 83 H UNK 0 13.577 -1.889 -2.099 0.00 0.00 H+0 HETATM 84 H UNK 0 12.394 -1.481 -3.306 0.00 0.00 H+0 HETATM 85 H UNK 0 11.527 -2.819 -1.461 0.00 0.00 H+0 HETATM 86 H UNK 0 10.559 -1.405 -1.925 0.00 0.00 H+0 HETATM 87 H UNK 0 12.389 -1.875 0.547 0.00 0.00 H+0 HETATM 88 H UNK 0 11.524 -0.327 0.345 0.00 0.00 H+0 HETATM 89 H UNK 0 9.417 -1.767 0.129 0.00 0.00 H+0 HETATM 90 H UNK 0 10.490 -3.162 0.426 0.00 0.00 H+0 HETATM 91 H UNK 0 11.401 -1.949 2.456 0.00 0.00 H+0 HETATM 92 H UNK 0 9.801 -2.639 2.730 0.00 0.00 H+0 HETATM 93 H UNK 0 10.300 -0.299 3.591 0.00 0.00 H+0 HETATM 94 H UNK 0 10.504 0.281 1.943 0.00 0.00 H+0 HETATM 95 H UNK 0 8.060 -0.499 3.627 0.00 0.00 H+0 HETATM 96 H UNK 0 8.514 1.020 2.913 0.00 0.00 H+0 HETATM 97 H UNK 0 7.040 -1.273 1.450 0.00 0.00 H+0 HETATM 98 H UNK 0 6.474 0.218 2.161 0.00 0.00 H+0 HETATM 99 H UNK 0 7.497 1.610 0.470 0.00 0.00 H+0 HETATM 100 H UNK 0 8.116 0.145 -0.444 0.00 0.00 H+0 HETATM 101 H UNK 0 5.963 1.604 -1.862 0.00 0.00 H+0 HETATM 102 H UNK 0 3.936 -0.556 -1.383 0.00 0.00 H+0 HETATM 103 H UNK 0 1.290 2.127 -2.245 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.178 0.456 -1.892 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.616 -0.271 -0.154 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.473 -0.136 2.572 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.308 2.182 2.069 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.019 2.272 1.524 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.660 1.591 3.683 0.00 0.00 H+0 HETATM 110 H UNK 0 -3.551 1.208 1.171 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.345 0.317 3.215 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.018 -2.042 2.371 0.00 0.00 H+0 HETATM 113 H UNK 0 -6.613 -1.315 2.188 0.00 0.00 H+0 HETATM 114 H UNK 0 -6.201 -0.995 -0.253 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.497 -1.626 -0.087 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.293 -3.711 0.801 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.964 -3.308 -0.858 0.00 0.00 H+0 HETATM 118 H UNK 0 -8.384 -3.138 2.373 0.00 0.00 H+0 HETATM 119 H UNK 0 -9.393 -2.899 -1.994 0.00 0.00 H+0 HETATM 120 H UNK 0 -8.290 -1.484 -1.564 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.599 -3.080 -1.984 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.759 0.765 2.246 0.00 0.00 H+0 HETATM 123 H UNK 0 -8.024 3.190 0.853 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.768 2.408 -0.986 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.871 0.977 -1.176 0.00 0.00 H+0 HETATM 126 H UNK 0 -8.479 2.913 -2.535 0.00 0.00 H+0 HETATM 127 H UNK 0 -10.796 2.863 -0.502 0.00 0.00 H+0 HETATM 128 H UNK 0 -11.635 0.544 1.250 0.00 0.00 H+0 HETATM 129 H UNK 0 -12.324 1.390 -1.662 0.00 0.00 H+0 HETATM 130 H UNK 0 -11.225 0.150 -1.098 0.00 0.00 H+0 HETATM 131 H UNK 0 -13.285 -1.170 -0.170 0.00 0.00 H+0 HETATM 132 H UNK 0 -12.935 -1.052 -1.876 0.00 0.00 H+0 HETATM 133 H UNK 0 -14.885 0.340 -2.284 0.00 0.00 H+0 HETATM 134 H UNK 0 -15.211 -1.196 -1.466 0.00 0.00 H+0 HETATM 135 H UNK 0 -15.302 2.218 -1.161 0.00 0.00 H+0 HETATM 136 H UNK 0 -17.535 1.434 1.052 0.00 0.00 H+0 HETATM 137 H UNK 0 -18.216 -0.124 1.680 0.00 0.00 H+0 HETATM 138 H UNK 0 -16.832 0.648 2.537 0.00 0.00 H+0 HETATM 139 H UNK 0 -14.599 2.998 2.043 0.00 0.00 H+0 HETATM 140 H UNK 0 0.225 -1.714 -1.573 0.00 0.00 H+0 HETATM 141 H UNK 0 1.854 -1.558 -0.882 0.00 0.00 H+0 HETATM 142 H UNK 0 2.614 -1.780 -3.163 0.00 0.00 H+0 HETATM 143 H UNK 0 0.933 -1.845 -3.696 0.00 0.00 H+0 HETATM 144 H UNK 0 0.788 0.549 -3.954 0.00 0.00 H+0 HETATM 145 H UNK 0 4.358 -0.776 -3.657 0.00 0.00 H+0 HETATM 146 H UNK 0 5.673 0.660 -4.655 0.00 0.00 H+0 CONECT 1 2 70 71 72 CONECT 2 1 3 73 74 CONECT 3 2 4 75 76 CONECT 4 3 5 77 78 CONECT 5 4 6 79 80 CONECT 6 5 7 81 82 CONECT 7 6 8 83 84 CONECT 8 7 9 85 86 CONECT 9 8 10 87 88 CONECT 10 9 11 89 90 CONECT 11 10 12 91 92 CONECT 12 11 13 93 94 CONECT 13 12 14 95 96 CONECT 14 13 15 97 98 CONECT 15 14 16 99 100 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 101 CONECT 19 18 20 68 102 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 103 CONECT 23 22 24 63 104 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 105 CONECT 27 26 28 30 106 CONECT 28 27 29 107 108 CONECT 29 28 109 CONECT 30 27 31 32 CONECT 31 30 CONECT 32 30 33 110 CONECT 33 32 34 42 111 CONECT 34 33 35 112 113 CONECT 35 34 36 114 115 CONECT 36 35 37 116 117 CONECT 37 36 38 39 CONECT 38 37 118 CONECT 39 37 40 41 CONECT 40 39 119 120 121 CONECT 41 39 CONECT 42 33 43 44 CONECT 43 42 CONECT 44 42 45 122 CONECT 45 44 46 48 123 CONECT 46 45 47 124 125 CONECT 47 46 126 CONECT 48 45 49 50 CONECT 49 48 CONECT 50 48 51 127 CONECT 51 50 52 60 128 CONECT 52 51 53 129 130 CONECT 53 52 54 131 132 CONECT 54 53 55 133 134 CONECT 55 54 56 57 CONECT 56 55 135 CONECT 57 55 58 59 CONECT 58 57 136 137 138 CONECT 59 57 CONECT 60 51 61 62 CONECT 61 60 CONECT 62 60 139 CONECT 63 23 64 140 141 CONECT 64 63 65 142 143 CONECT 65 64 66 144 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 19 145 CONECT 69 68 146 CONECT 70 1 CONECT 71 1 CONECT 72 1 CONECT 73 2 CONECT 74 2 CONECT 75 3 CONECT 76 3 CONECT 77 4 CONECT 78 4 CONECT 79 5 CONECT 80 5 CONECT 81 6 CONECT 82 6 CONECT 83 7 CONECT 84 7 CONECT 85 8 CONECT 86 8 CONECT 87 9 CONECT 88 9 CONECT 89 10 CONECT 90 10 CONECT 91 11 CONECT 92 11 CONECT 93 12 CONECT 94 12 CONECT 95 13 CONECT 96 13 CONECT 97 14 CONECT 98 14 CONECT 99 15 CONECT 100 15 CONECT 101 18 CONECT 102 19 CONECT 103 22 CONECT 104 23 CONECT 105 26 CONECT 106 27 CONECT 107 28 CONECT 108 28 CONECT 109 29 CONECT 110 32 CONECT 111 33 CONECT 112 34 CONECT 113 34 CONECT 114 35 CONECT 115 35 CONECT 116 36 CONECT 117 36 CONECT 118 38 CONECT 119 40 CONECT 120 40 CONECT 121 40 CONECT 122 44 CONECT 123 45 CONECT 124 46 CONECT 125 46 CONECT 126 47 CONECT 127 50 CONECT 128 51 CONECT 129 52 CONECT 130 52 CONECT 131 53 CONECT 132 53 CONECT 133 54 CONECT 134 54 CONECT 135 56 CONECT 136 58 CONECT 137 58 CONECT 138 58 CONECT 139 62 CONECT 140 63 CONECT 141 63 CONECT 142 64 CONECT 143 64 CONECT 144 65 CONECT 145 68 CONECT 146 69 MASTER 0 0 0 0 0 0 0 0 146 0 292 0 END SMILES for NP0003158 (Marinobactin E)[H]ON(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[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@@]1([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])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C(=O)N([H])C([H])([H])C1([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])N(O[H])C(=O)C([H])([H])[H])C([H])([H])O[H])C(=O)O[H] INCHI for NP0003158 (Marinobactin E)InChI=1S/C44H77N9O16/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-35(58)51-36-37(59)43(65)45-23-22-31(47-42(36)64)39(61)50-33(26-54)40(62)46-30(19-17-24-52(68)28(2)56)38(60)49-34(27-55)41(63)48-32(44(66)67)20-18-25-53(69)29(3)57/h30-34,36-37,54-55,59,68-69H,4-27H2,1-3H3,(H,45,65)(H,46,62)(H,47,64)(H,48,63)(H,49,60)(H,50,61)(H,51,58)(H,66,67)/t30-,31+,32-,33+,34+,36-,37+/m1/s1 3D Structure for NP0003158 (Marinobactin E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-{[(2S,7S,8R)-8-hexadecanamido-7-hydroxy-6,9-dioxo-1,5-diazonan-2-yl]formamido}-3-hydroxypropanamido]-5-(N-hydroxyacetamido)pentanamido]-3-hydroxypropanamido]-5-(N-hydroxyacetamido)pentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-{[(2S,7S,8R)-8-hexadecanamido-7-hydroxy-6,9-dioxo-1,5-diazonan-2-yl]formamido}-3-hydroxypropanamido]-5-(N-hydroxyacetamido)pentanamido]-3-hydroxypropanamido]-5-(N-hydroxyacetamido)pentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCCC(=O)NC1C(O)C(=O)NCCC(NC1=O)C(=O)NC(CO)C(=O)NC(CCCN(O)C(C)=O)C(=O)NC(CO)C(=O)NC(CCCN(O)C(C)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C44H77N9O16/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-35(58)51-36-37(59)43(65)45-23-22-31(47-42(36)64)39(61)50-33(26-54)40(62)46-30(19-17-24-52(68)28(2)56)38(60)49-34(27-55)41(63)48-32(44(66)67)20-18-25-53(69)29(3)57/h30-34,36-37,54-55,59,68-69H,4-27H2,1-3H3,(H,45,65)(H,46,62)(H,47,64)(H,48,63)(H,49,60)(H,50,61)(H,51,58)(H,66,67) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RVSQQANSFOFXSS-UHFFFAOYSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligopeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA005527 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 10478101 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 21775723 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
