Showing NP-Card for Marinobactin-D1 (NP0003159)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:31:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003159 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Marinobactin-D1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S)-2-{[(2S)-2-{[(2R)-2-{[(2R)-1,3-dihydroxy-2-({hydroxy[(2S,7R,8R)-6,7,9-trihydroxy-8-{[(9Z)-1-hydroxyhexadec-9-en-1-ylidene]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-D1 is found in Marinobacter sp. Based on a literature review very few articles have been published on (2S)-2-{[(2S)-2-{[(2R)-2-{[(2R)-1,3-dihydroxy-2-({hydroxy[(2S,7R,8R)-6,7,9-trihydroxy-8-{[(9Z)-1-hydroxyhexadec-9-en-1-ylidene]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 NP0003159 (Marinobactin-D1)
Mrv1652307012117073D
144144 0 0 0 0 999 V2000
16.1882 -0.4848 2.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1799 0.3739 1.6426 C 0 0 1 0 0 0 0 0 0 0 0 0
15.1168 -0.0153 0.1584 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9905 0.8298 -0.4332 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7118 0.5277 -1.8725 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4743 1.3693 -2.2361 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9814 0.9239 -3.5597 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7478 0.3312 -3.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0683 0.2270 -2.2677 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1424 -1.2225 -1.7905 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5611 -1.3542 -0.4129 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0951 -1.2022 -0.3152 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5700 -1.1484 1.0884 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9233 0.1823 1.7879 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2147 1.2474 0.8887 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8130 0.7777 0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3376 0.3340 1.9159 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0406 0.7485 -0.3250 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6943 0.2801 -0.5683 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9354 1.2370 -1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0572 2.4681 -0.9716 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1456 1.0161 -2.5096 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8846 0.3458 -2.6567 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2082 1.1265 -1.9503 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0415 2.3228 -1.7453 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3654 0.5091 -1.5718 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5016 1.0583 -0.9014 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2192 2.4040 -0.2194 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2859 2.3599 0.7617 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0287 0.0487 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9632 -1.1417 -0.2464 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5722 0.4864 1.2320 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1805 -0.0810 2.3842 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5846 -1.3974 2.6218 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5178 -2.3528 2.1018 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9773 -2.1305 2.1067 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7954 -3.2734 1.7670 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1752 -4.0353 2.8514 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2055 -3.6650 0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8371 -3.0969 -0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0335 -4.6578 0.4710 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2093 1.0423 2.7096 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0469 1.7649 3.6606 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2589 1.1038 1.7897 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3797 1.9401 1.6741 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7568 2.3749 0.3290 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6587 3.1443 -0.1745 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5203 1.4987 2.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0628 1.3239 3.7963 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7925 1.2895 2.2714 N 0 0 1 0 0 0 0 0 0 0 0 0
-11.1377 1.0675 1.9897 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4938 0.5714 0.6382 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.1323 1.3220 -0.5779 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.7969 0.6218 -1.8298 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.2066 0.6473 -1.6014 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.8752 1.7763 -1.9674 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.9396 -0.4046 -1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3792 -0.1792 -0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4504 -1.5361 -0.8255 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4562 -0.2046 2.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8184 -0.2116 3.9891 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3273 -1.1107 2.4934 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7857 -1.1033 -2.3524 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7254 -1.4581 -0.8988 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7438 -2.4199 -0.5245 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1089 -2.1498 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8074 -2.8179 0.4205 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8187 -1.1010 -1.2042 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1549 -1.4852 -1.3333 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3796 -1.3974 1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6999 -0.8459 3.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0743 0.0494 2.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1730 0.2369 2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4511 1.4192 1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8400 -1.0644 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0420 0.2561 -0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0624 0.5461 0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1384 1.9099 -0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6176 0.8642 -2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5526 -0.5316 -2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9437 2.3925 -2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8266 1.5042 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5422 1.0517 -4.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3299 -0.0231 -4.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1917 0.9492 -1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9401 0.4015 -2.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1816 -1.5484 -1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5975 -1.8935 -2.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8337 -2.4119 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1304 -0.7050 0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6624 -2.1832 -0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6588 -0.4453 -0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5109 -1.3708 1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0785 -1.9343 1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5348 0.2070 2.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9842 0.3321 1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3057 2.1860 1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6567 1.3364 -0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4872 1.1542 -1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1946 0.1282 0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5402 1.4397 -3.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5228 0.4298 -3.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4742 -0.5401 -1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2123 1.3624 -1.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2015 2.8855 0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8089 3.1284 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8342 3.2419 0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4967 1.5916 1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3547 0.1308 3.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6872 -1.4998 3.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5537 -2.0314 2.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3596 -3.3392 2.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1660 -2.6670 1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2319 -1.4026 1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3617 -1.6152 3.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6396 -3.3754 3.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8935 -2.0069 -0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4606 -3.5326 -1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7908 -3.3990 -1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1846 0.3979 0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0739 2.9463 2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6249 3.0088 0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8476 1.5035 -0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2119 2.7014 -0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1265 1.5006 3.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8913 1.7427 2.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6242 0.4370 0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1174 -0.5075 0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0531 1.2481 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4302 2.3674 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4756 1.1685 -2.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3810 -0.4009 -1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1243 1.7101 -2.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0525 -0.6130 -1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4877 -0.5843 0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5032 0.9274 -0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9954 -1.9375 1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1806 -1.5315 -2.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5363 -1.6854 -2.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7663 -0.5190 -0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2857 -1.8983 -0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4182 -3.4138 -0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4591 -0.9735 -2.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4239 -1.5746 -2.2721 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 2 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
8 84 1 0 0 0 0
9 85 1 0 0 0 0
9 86 1 0 0 0 0
10 87 1 0 0 0 0
10 88 1 0 0 0 0
11 89 1 0 0 0 0
11 90 1 0 0 0 0
12 91 1 0 0 0 0
12 92 1 0 0 0 0
13 93 1 0 0 0 0
13 94 1 0 0 0 0
14 95 1 0 0 0 0
14 96 1 0 0 0 0
15 97 1 0 0 0 0
15 98 1 0 0 0 0
18 99 1 0 0 0 0
19100 1 1 0 0 0
22101 1 0 0 0 0
23102 1 6 0 0 0
26103 1 0 0 0 0
27104 1 6 0 0 0
28105 1 0 0 0 0
28106 1 0 0 0 0
29107 1 0 0 0 0
32108 1 0 0 0 0
33109 1 1 0 0 0
34110 1 0 0 0 0
34111 1 0 0 0 0
35112 1 0 0 0 0
35113 1 0 0 0 0
36114 1 0 0 0 0
36115 1 0 0 0 0
38116 1 0 0 0 0
40117 1 0 0 0 0
40118 1 0 0 0 0
40119 1 0 0 0 0
44120 1 0 0 0 0
45121 1 1 0 0 0
46122 1 0 0 0 0
46123 1 0 0 0 0
47124 1 0 0 0 0
50125 1 0 0 0 0
51126 1 1 0 0 0
52127 1 0 0 0 0
52128 1 0 0 0 0
53129 1 0 0 0 0
53130 1 0 0 0 0
54131 1 0 0 0 0
54132 1 0 0 0 0
56133 1 0 0 0 0
58134 1 0 0 0 0
58135 1 0 0 0 0
58136 1 0 0 0 0
62137 1 0 0 0 0
63138 1 0 0 0 0
63139 1 0 0 0 0
64140 1 0 0 0 0
64141 1 0 0 0 0
65142 1 0 0 0 0
68143 1 6 0 0 0
69144 1 0 0 0 0
M END
3D MOL for NP0003159 (Marinobactin-D1)
RDKit 3D
144144 0 0 0 0 0 0 0 0999 V2000
16.1882 -0.4848 2.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1799 0.3739 1.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1168 -0.0153 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9905 0.8298 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7118 0.5277 -1.8725 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4743 1.3693 -2.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9814 0.9239 -3.5597 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7478 0.3312 -3.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0683 0.2270 -2.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1424 -1.2225 -1.7905 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5611 -1.3542 -0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0951 -1.2022 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5700 -1.1484 1.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9233 0.1823 1.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2147 1.2474 0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8130 0.7777 0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3376 0.3340 1.9159 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0406 0.7485 -0.3250 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6943 0.2801 -0.5683 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9354 1.2370 -1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0572 2.4681 -0.9716 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1456 1.0161 -2.5096 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8846 0.3458 -2.6567 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2082 1.1265 -1.9503 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0415 2.3228 -1.7453 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3654 0.5091 -1.5718 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5016 1.0583 -0.9014 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2192 2.4040 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2859 2.3599 0.7617 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0287 0.0487 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9632 -1.1417 -0.2464 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5722 0.4864 1.2320 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1805 -0.0810 2.3842 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5846 -1.3974 2.6218 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5178 -2.3528 2.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9773 -2.1305 2.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7954 -3.2734 1.7670 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1752 -4.0353 2.8514 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2055 -3.6650 0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8371 -3.0969 -0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0335 -4.6578 0.4710 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2093 1.0423 2.7096 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0469 1.7649 3.6606 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2589 1.1038 1.7897 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3797 1.9401 1.6741 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7568 2.3749 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6587 3.1443 -0.1745 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5203 1.4987 2.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0628 1.3239 3.7963 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7925 1.2895 2.2714 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.1377 1.0675 1.9897 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4938 0.5714 0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1323 1.3220 -0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7969 0.6218 -1.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2066 0.6473 -1.6014 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.8752 1.7763 -1.9674 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.9396 -0.4046 -1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3792 -0.1792 -0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4504 -1.5361 -0.8255 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4562 -0.2046 2.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8184 -0.2116 3.9891 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3273 -1.1107 2.4934 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7857 -1.1033 -2.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7254 -1.4581 -0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8074 -2.8179 0.4205 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8187 -1.1010 -1.2042 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1549 -1.4852 -1.3333 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3796 -1.3974 1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6999 -0.8459 3.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0743 0.0494 2.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1730 0.2369 2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4511 1.4192 1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8400 -1.0644 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0420 0.2561 -0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0624 0.5461 0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.9437 2.3925 -2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.1917 0.9492 -1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9401 0.4015 -2.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1816 -1.5484 -1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.1304 -0.7050 0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6624 -2.1832 -0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.5109 -1.3708 1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.5348 0.2070 2.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9842 0.3321 1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3057 2.1860 1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6567 1.3364 -0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4872 1.1542 -1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1946 0.1282 0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5402 1.4397 -3.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5228 0.4298 -3.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4742 -0.5401 -1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4182 -3.4138 -0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.4239 -1.5746 -2.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
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7 8 2 0
8 9 1 0
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10 11 1 0
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12 13 1 0
13 14 1 0
14 15 1 0
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19 20 1 0
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20 22 1 0
22 23 1 0
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24 25 2 0
24 26 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
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33 42 1 0
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42 44 1 0
44 45 1 0
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50 51 1 0
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63 64 1 0
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68 19 1 0
1 70 1 0
1 71 1 0
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14 96 1 0
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18 99 1 0
19100 1 1
22101 1 0
23102 1 6
26103 1 0
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28105 1 0
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32108 1 0
33109 1 1
34110 1 0
34111 1 0
35112 1 0
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36114 1 0
36115 1 0
38116 1 0
40117 1 0
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63138 1 0
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64140 1 0
64141 1 0
65142 1 0
68143 1 6
69144 1 0
M END
3D SDF for NP0003159 (Marinobactin-D1)
Mrv1652307012117073D
144144 0 0 0 0 999 V2000
16.1882 -0.4848 2.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1799 0.3739 1.6426 C 0 0 1 0 0 0 0 0 0 0 0 0
15.1168 -0.0153 0.1584 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9905 0.8298 -0.4332 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7118 0.5277 -1.8725 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4743 1.3693 -2.2361 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9814 0.9239 -3.5597 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7478 0.3312 -3.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0683 0.2270 -2.2677 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1424 -1.2225 -1.7905 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5611 -1.3542 -0.4129 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0951 -1.2022 -0.3152 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5700 -1.1484 1.0884 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9233 0.1823 1.7879 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2147 1.2474 0.8887 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8130 0.7777 0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3376 0.3340 1.9159 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0406 0.7485 -0.3250 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6943 0.2801 -0.5683 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9354 1.2370 -1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0572 2.4681 -0.9716 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1456 1.0161 -2.5096 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8846 0.3458 -2.6567 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2082 1.1265 -1.9503 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0415 2.3228 -1.7453 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2589 1.1038 1.7897 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3797 1.9401 1.6741 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7568 2.3749 0.3290 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6587 3.1443 -0.1745 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5203 1.4987 2.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0628 1.3239 3.7963 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7925 1.2895 2.2714 N 0 0 1 0 0 0 0 0 0 0 0 0
-11.1377 1.0675 1.9897 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4938 0.5714 0.6382 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.1323 1.3220 -0.5779 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.7969 0.6218 -1.8298 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.2066 0.6473 -1.6014 N 0 0 0 0 0 0 0 0 0 0 0 0
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-15.3792 -0.1792 -0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4504 -1.5361 -0.8255 O 0 0 0 0 0 0 0 0 0 0 0 0
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-12.3273 -1.1107 2.4934 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7857 -1.1033 -2.3524 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7254 -1.4581 -0.8988 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7438 -2.4199 -0.5245 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1089 -2.1498 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8074 -2.8179 0.4205 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8187 -1.1010 -1.2042 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1549 -1.4852 -1.3333 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3796 -1.3974 1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6999 -0.8459 3.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0743 0.0494 2.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1730 0.2369 2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4511 1.4192 1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8400 -1.0644 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0420 0.2561 -0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0624 0.5461 0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1384 1.9099 -0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6176 0.8642 -2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5526 -0.5316 -2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9437 2.3925 -2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8266 1.5042 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.3299 -0.0231 -4.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.9401 0.4015 -2.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1816 -1.5484 -1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5975 -1.8935 -2.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8337 -2.4119 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1304 -0.7050 0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6624 -2.1832 -0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6588 -0.4453 -0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5109 -1.3708 1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0785 -1.9343 1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5348 0.2070 2.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9842 0.3321 1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3057 2.1860 1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6567 1.3364 -0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4872 1.1542 -1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1946 0.1282 0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5402 1.4397 -3.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5228 0.4298 -3.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4742 -0.5401 -1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2123 1.3624 -1.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2015 2.8855 0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8342 3.2419 0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
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13 94 1 0 0 0 0
14 95 1 0 0 0 0
14 96 1 0 0 0 0
15 97 1 0 0 0 0
15 98 1 0 0 0 0
18 99 1 0 0 0 0
19100 1 1 0 0 0
22101 1 0 0 0 0
23102 1 6 0 0 0
26103 1 0 0 0 0
27104 1 6 0 0 0
28105 1 0 0 0 0
28106 1 0 0 0 0
29107 1 0 0 0 0
32108 1 0 0 0 0
33109 1 1 0 0 0
34110 1 0 0 0 0
34111 1 0 0 0 0
35112 1 0 0 0 0
35113 1 0 0 0 0
36114 1 0 0 0 0
36115 1 0 0 0 0
38116 1 0 0 0 0
40117 1 0 0 0 0
40118 1 0 0 0 0
40119 1 0 0 0 0
44120 1 0 0 0 0
45121 1 1 0 0 0
46122 1 0 0 0 0
46123 1 0 0 0 0
47124 1 0 0 0 0
50125 1 0 0 0 0
51126 1 1 0 0 0
52127 1 0 0 0 0
52128 1 0 0 0 0
53129 1 0 0 0 0
53130 1 0 0 0 0
54131 1 0 0 0 0
54132 1 0 0 0 0
56133 1 0 0 0 0
58134 1 0 0 0 0
58135 1 0 0 0 0
58136 1 0 0 0 0
62137 1 0 0 0 0
63138 1 0 0 0 0
63139 1 0 0 0 0
64140 1 0 0 0 0
64141 1 0 0 0 0
65142 1 0 0 0 0
68143 1 6 0 0 0
69144 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003159
> <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])=C(\[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/C44H75N9O16/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/h9-10,30-34,36-37,54-55,59,68-69H,4-8,11-27H2,1-3H3,(H,45,65)(H,46,62)(H,47,64)(H,48,63)(H,49,60)(H,50,61)(H,51,58)(H,66,67)/b10-9-/t30-,31+,32+,33-,34+,36-,37-/m1/s1
> <INCHI_KEY>
OCPXGGLXMCBXGP-OKIGRURVSA-N
> <FORMULA>
C44H75N9O16
> <MOLECULAR_WEIGHT>
986.131
> <EXACT_MASS>
985.533177371
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
144
> <JCHEM_AVERAGE_POLARIZABILITY>
103.19163781054586
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-[(2R)-2-[(2R)-2-{[(2S,7R,8R)-8-[(9Z)-hexadec-9-enamido]-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>
0.94
> <JCHEM_LOGP>
-3.34849182933333
> <ALOGPS_LOGS>
-4.66
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.11013437215239
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.63634918862777
> <JCHEM_PKA_STRONGEST_BASIC>
-5.680421709259304
> <JCHEM_POLAR_SURFACE_AREA>
382.77
> <JCHEM_REFRACTIVITY>
245.1515000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
33
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.18e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-[(2R)-2-[(2R)-2-{[(2S,7R,8R)-8-[(9Z)-hexadec-9-enamido]-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 NP0003159 (Marinobactin-D1)
RDKit 3D
144144 0 0 0 0 0 0 0 0999 V2000
16.1882 -0.4848 2.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1799 0.3739 1.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1168 -0.0153 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9905 0.8298 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7118 0.5277 -1.8725 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4743 1.3693 -2.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9814 0.9239 -3.5597 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7478 0.3312 -3.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0683 0.2270 -2.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1424 -1.2225 -1.7905 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5611 -1.3542 -0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0951 -1.2022 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5700 -1.1484 1.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9233 0.1823 1.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2147 1.2474 0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8130 0.7777 0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3376 0.3340 1.9159 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0406 0.7485 -0.3250 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6943 0.2801 -0.5683 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9354 1.2370 -1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0572 2.4681 -0.9716 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1456 1.0161 -2.5096 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8846 0.3458 -2.6567 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2082 1.1265 -1.9503 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0415 2.3228 -1.7453 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3654 0.5091 -1.5718 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5016 1.0583 -0.9014 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2192 2.4040 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2859 2.3599 0.7617 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0287 0.0487 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9632 -1.1417 -0.2464 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5722 0.4864 1.2320 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1805 -0.0810 2.3842 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5846 -1.3974 2.6218 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5178 -2.3528 2.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9773 -2.1305 2.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7954 -3.2734 1.7670 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1752 -4.0353 2.8514 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2055 -3.6650 0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8371 -3.0969 -0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0335 -4.6578 0.4710 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2093 1.0423 2.7096 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0469 1.7649 3.6606 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2589 1.1038 1.7897 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3797 1.9401 1.6741 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7568 2.3749 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6587 3.1443 -0.1745 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5203 1.4987 2.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0628 1.3239 3.7963 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7925 1.2895 2.2714 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.1377 1.0675 1.9897 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4938 0.5714 0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1323 1.3220 -0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7969 0.6218 -1.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2066 0.6473 -1.6014 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.8752 1.7763 -1.9674 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.9396 -0.4046 -1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3792 -0.1792 -0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4504 -1.5361 -0.8255 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4562 -0.2046 2.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8184 -0.2116 3.9891 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3273 -1.1107 2.4934 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7857 -1.1033 -2.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7254 -1.4581 -0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7438 -2.4199 -0.5245 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1089 -2.1498 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8074 -2.8179 0.4205 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8187 -1.1010 -1.2042 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1549 -1.4852 -1.3333 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3796 -1.3974 1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6999 -0.8459 3.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0743 0.0494 2.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1730 0.2369 2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4511 1.4192 1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8400 -1.0644 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0420 0.2561 -0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0624 0.5461 0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1384 1.9099 -0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6176 0.8642 -2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5526 -0.5316 -2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9437 2.3925 -2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8266 1.5042 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5422 1.0517 -4.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3299 -0.0231 -4.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1917 0.9492 -1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9401 0.4015 -2.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1816 -1.5484 -1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5975 -1.8935 -2.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8337 -2.4119 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1304 -0.7050 0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6624 -2.1832 -0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6588 -0.4453 -0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5109 -1.3708 1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0785 -1.9343 1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5348 0.2070 2.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9842 0.3321 1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3057 2.1860 1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6567 1.3364 -0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4872 1.1542 -1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1946 0.1282 0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5402 1.4397 -3.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5228 0.4298 -3.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4742 -0.5401 -1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2123 1.3624 -1.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2015 2.8855 0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8089 3.1284 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8342 3.2419 0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4967 1.5916 1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3547 0.1308 3.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6872 -1.4998 3.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5537 -2.0314 2.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3596 -3.3392 2.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1660 -2.6670 1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2319 -1.4026 1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3617 -1.6152 3.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6396 -3.3754 3.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8935 -2.0069 -0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4606 -3.5326 -1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7908 -3.3990 -1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1846 0.3979 0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0739 2.9463 2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6249 3.0088 0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8476 1.5035 -0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2119 2.7014 -0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1265 1.5006 3.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8913 1.7427 2.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6242 0.4370 0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1174 -0.5075 0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0531 1.2481 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4302 2.3674 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4756 1.1685 -2.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3810 -0.4009 -1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1243 1.7101 -2.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0525 -0.6130 -1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4877 -0.5843 0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5032 0.9274 -0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9954 -1.9375 1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1806 -1.5315 -2.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5363 -1.6854 -2.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7663 -0.5190 -0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2857 -1.8983 -0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4182 -3.4138 -0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4591 -0.9735 -2.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4239 -1.5746 -2.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 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
8 84 1 0
9 85 1 0
9 86 1 0
10 87 1 0
10 88 1 0
11 89 1 0
11 90 1 0
12 91 1 0
12 92 1 0
13 93 1 0
13 94 1 0
14 95 1 0
14 96 1 0
15 97 1 0
15 98 1 0
18 99 1 0
19100 1 1
22101 1 0
23102 1 6
26103 1 0
27104 1 6
28105 1 0
28106 1 0
29107 1 0
32108 1 0
33109 1 1
34110 1 0
34111 1 0
35112 1 0
35113 1 0
36114 1 0
36115 1 0
38116 1 0
40117 1 0
40118 1 0
40119 1 0
44120 1 0
45121 1 1
46122 1 0
46123 1 0
47124 1 0
50125 1 0
51126 1 1
52127 1 0
52128 1 0
53129 1 0
53130 1 0
54131 1 0
54132 1 0
56133 1 0
58134 1 0
58135 1 0
58136 1 0
62137 1 0
63138 1 0
63139 1 0
64140 1 0
64141 1 0
65142 1 0
68143 1 6
69144 1 0
M END
PDB for NP0003159 (Marinobactin-D1)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 16.188 -0.485 2.343 0.00 0.00 C+0 HETATM 2 C UNK 0 15.180 0.374 1.643 0.00 0.00 C+0 HETATM 3 C UNK 0 15.117 -0.015 0.158 0.00 0.00 C+0 HETATM 4 C UNK 0 13.991 0.830 -0.433 0.00 0.00 C+0 HETATM 5 C UNK 0 13.712 0.528 -1.873 0.00 0.00 C+0 HETATM 6 C UNK 0 12.474 1.369 -2.236 0.00 0.00 C+0 HETATM 7 C UNK 0 11.981 0.924 -3.560 0.00 0.00 C+0 HETATM 8 C UNK 0 10.748 0.331 -3.557 0.00 0.00 C+0 HETATM 9 C UNK 0 10.068 0.227 -2.268 0.00 0.00 C+0 HETATM 10 C UNK 0 10.142 -1.222 -1.791 0.00 0.00 C+0 HETATM 11 C UNK 0 9.561 -1.354 -0.413 0.00 0.00 C+0 HETATM 12 C UNK 0 8.095 -1.202 -0.315 0.00 0.00 C+0 HETATM 13 C UNK 0 7.570 -1.148 1.088 0.00 0.00 C+0 HETATM 14 C UNK 0 7.923 0.182 1.788 0.00 0.00 C+0 HETATM 15 C UNK 0 7.215 1.247 0.889 0.00 0.00 C+0 HETATM 16 C UNK 0 5.813 0.778 0.777 0.00 0.00 C+0 HETATM 17 O UNK 0 5.338 0.334 1.916 0.00 0.00 O+0 HETATM 18 N UNK 0 5.041 0.749 -0.325 0.00 0.00 N+0 HETATM 19 C UNK 0 3.694 0.280 -0.568 0.00 0.00 C+0 HETATM 20 C UNK 0 2.935 1.237 -1.397 0.00 0.00 C+0 HETATM 21 O UNK 0 3.057 2.468 -0.972 0.00 0.00 O+0 HETATM 22 N UNK 0 2.146 1.016 -2.510 0.00 0.00 N+0 HETATM 23 C UNK 0 0.885 0.346 -2.657 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.208 1.127 -1.950 0.00 0.00 C+0 HETATM 25 O UNK 0 0.042 2.323 -1.745 0.00 0.00 O+0 HETATM 26 N UNK 0 -1.365 0.509 -1.572 0.00 0.00 N+0 HETATM 27 C UNK 0 -2.502 1.058 -0.901 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.219 2.404 -0.219 0.00 0.00 C+0 HETATM 29 O UNK 0 -1.286 2.360 0.762 0.00 0.00 O+0 HETATM 30 C UNK 0 -3.029 0.049 0.050 0.00 0.00 C+0 HETATM 31 O UNK 0 -2.963 -1.142 -0.246 0.00 0.00 O+0 HETATM 32 N UNK 0 -3.572 0.486 1.232 0.00 0.00 N+0 HETATM 33 C UNK 0 -4.181 -0.081 2.384 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.585 -1.397 2.622 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.518 -2.353 2.102 0.00 0.00 C+0 HETATM 36 C UNK 0 -6.977 -2.131 2.107 0.00 0.00 C+0 HETATM 37 N UNK 0 -7.795 -3.273 1.767 0.00 0.00 N+0 HETATM 38 O UNK 0 -8.175 -4.035 2.851 0.00 0.00 O+0 HETATM 39 C UNK 0 -8.206 -3.665 0.516 0.00 0.00 C+0 HETATM 40 C UNK 0 -7.837 -3.097 -0.777 0.00 0.00 C+0 HETATM 41 O UNK 0 -9.034 -4.658 0.471 0.00 0.00 O+0 HETATM 42 C UNK 0 -5.209 1.042 2.710 0.00 0.00 C+0 HETATM 43 O UNK 0 -5.047 1.765 3.661 0.00 0.00 O+0 HETATM 44 N UNK 0 -6.259 1.104 1.790 0.00 0.00 N+0 HETATM 45 C UNK 0 -7.380 1.940 1.674 0.00 0.00 C+0 HETATM 46 C UNK 0 -7.757 2.375 0.329 0.00 0.00 C+0 HETATM 47 O UNK 0 -6.659 3.144 -0.175 0.00 0.00 O+0 HETATM 48 C UNK 0 -8.520 1.499 2.544 0.00 0.00 C+0 HETATM 49 O UNK 0 -8.063 1.324 3.796 0.00 0.00 O+0 HETATM 50 N UNK 0 -9.793 1.290 2.271 0.00 0.00 N+0 HETATM 51 C UNK 0 -11.138 1.067 1.990 0.00 0.00 C+0 HETATM 52 C UNK 0 -11.494 0.571 0.638 0.00 0.00 C+0 HETATM 53 C UNK 0 -11.132 1.322 -0.578 0.00 0.00 C+0 HETATM 54 C UNK 0 -11.797 0.622 -1.830 0.00 0.00 C+0 HETATM 55 N UNK 0 -13.207 0.647 -1.601 0.00 0.00 N+0 HETATM 56 O UNK 0 -13.875 1.776 -1.967 0.00 0.00 O+0 HETATM 57 C UNK 0 -13.940 -0.405 -1.027 0.00 0.00 C+0 HETATM 58 C UNK 0 -15.379 -0.179 -0.615 0.00 0.00 C+0 HETATM 59 O UNK 0 -13.450 -1.536 -0.826 0.00 0.00 O+0 HETATM 60 C UNK 0 -11.456 -0.205 2.922 0.00 0.00 C+0 HETATM 61 O UNK 0 -10.818 -0.212 3.989 0.00 0.00 O+0 HETATM 62 O UNK 0 -12.327 -1.111 2.493 0.00 0.00 O+0 HETATM 63 C UNK 0 0.786 -1.103 -2.352 0.00 0.00 C+0 HETATM 64 C UNK 0 0.725 -1.458 -0.899 0.00 0.00 C+0 HETATM 65 N UNK 0 1.744 -2.420 -0.525 0.00 0.00 N+0 HETATM 66 C UNK 0 3.109 -2.150 -0.409 0.00 0.00 C+0 HETATM 67 O UNK 0 3.807 -2.818 0.421 0.00 0.00 O+0 HETATM 68 C UNK 0 3.819 -1.101 -1.204 0.00 0.00 C+0 HETATM 69 O UNK 0 5.155 -1.485 -1.333 0.00 0.00 O+0 HETATM 70 H UNK 0 16.380 -1.397 1.724 0.00 0.00 H+0 HETATM 71 H UNK 0 15.700 -0.846 3.294 0.00 0.00 H+0 HETATM 72 H UNK 0 17.074 0.049 2.638 0.00 0.00 H+0 HETATM 73 H UNK 0 14.173 0.237 2.096 0.00 0.00 H+0 HETATM 74 H UNK 0 15.451 1.419 1.783 0.00 0.00 H+0 HETATM 75 H UNK 0 14.840 -1.064 0.061 0.00 0.00 H+0 HETATM 76 H UNK 0 16.042 0.256 -0.349 0.00 0.00 H+0 HETATM 77 H UNK 0 13.062 0.546 0.148 0.00 0.00 H+0 HETATM 78 H UNK 0 14.138 1.910 -0.301 0.00 0.00 H+0 HETATM 79 H UNK 0 14.618 0.864 -2.442 0.00 0.00 H+0 HETATM 80 H UNK 0 13.553 -0.532 -2.088 0.00 0.00 H+0 HETATM 81 H UNK 0 12.944 2.393 -2.453 0.00 0.00 H+0 HETATM 82 H UNK 0 11.827 1.504 -1.433 0.00 0.00 H+0 HETATM 83 H UNK 0 12.542 1.052 -4.478 0.00 0.00 H+0 HETATM 84 H UNK 0 10.330 -0.023 -4.473 0.00 0.00 H+0 HETATM 85 H UNK 0 10.192 0.949 -1.497 0.00 0.00 H+0 HETATM 86 H UNK 0 8.940 0.402 -2.577 0.00 0.00 H+0 HETATM 87 H UNK 0 11.182 -1.548 -1.790 0.00 0.00 H+0 HETATM 88 H UNK 0 9.598 -1.894 -2.493 0.00 0.00 H+0 HETATM 89 H UNK 0 9.834 -2.412 -0.077 0.00 0.00 H+0 HETATM 90 H UNK 0 10.130 -0.705 0.285 0.00 0.00 H+0 HETATM 91 H UNK 0 7.662 -2.183 -0.731 0.00 0.00 H+0 HETATM 92 H UNK 0 7.659 -0.445 -0.994 0.00 0.00 H+0 HETATM 93 H UNK 0 6.511 -1.371 1.078 0.00 0.00 H+0 HETATM 94 H UNK 0 8.079 -1.934 1.660 0.00 0.00 H+0 HETATM 95 H UNK 0 7.535 0.207 2.767 0.00 0.00 H+0 HETATM 96 H UNK 0 8.984 0.332 1.712 0.00 0.00 H+0 HETATM 97 H UNK 0 7.306 2.186 1.437 0.00 0.00 H+0 HETATM 98 H UNK 0 7.657 1.336 -0.093 0.00 0.00 H+0 HETATM 99 H UNK 0 5.487 1.154 -1.235 0.00 0.00 H+0 HETATM 100 H UNK 0 3.195 0.128 0.396 0.00 0.00 H+0 HETATM 101 H UNK 0 2.540 1.440 -3.434 0.00 0.00 H+0 HETATM 102 H UNK 0 0.523 0.430 -3.748 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.474 -0.540 -1.829 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.212 1.362 -1.702 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.201 2.886 0.019 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.809 3.128 -1.005 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.834 3.242 0.829 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.497 1.592 1.353 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.355 0.131 3.197 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.687 -1.500 3.803 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.554 -2.031 2.588 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.360 -3.339 2.649 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.166 -2.667 1.042 0.00 0.00 H+0 HETATM 114 H UNK 0 -7.232 -1.403 1.270 0.00 0.00 H+0 HETATM 115 H UNK 0 -7.362 -1.615 3.014 0.00 0.00 H+0 HETATM 116 H UNK 0 -8.640 -3.375 3.462 0.00 0.00 H+0 HETATM 117 H UNK 0 -7.894 -2.007 -0.872 0.00 0.00 H+0 HETATM 118 H UNK 0 -8.461 -3.533 -1.619 0.00 0.00 H+0 HETATM 119 H UNK 0 -6.791 -3.399 -1.088 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.185 0.398 0.940 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.074 2.946 2.216 0.00 0.00 H+0 HETATM 122 H UNK 0 -8.625 3.009 0.295 0.00 0.00 H+0 HETATM 123 H UNK 0 -7.848 1.504 -0.389 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.212 2.701 -0.922 0.00 0.00 H+0 HETATM 125 H UNK 0 -10.127 1.501 3.580 0.00 0.00 H+0 HETATM 126 H UNK 0 -11.891 1.743 2.437 0.00 0.00 H+0 HETATM 127 H UNK 0 -12.624 0.437 0.649 0.00 0.00 H+0 HETATM 128 H UNK 0 -11.117 -0.507 0.499 0.00 0.00 H+0 HETATM 129 H UNK 0 -10.053 1.248 -0.837 0.00 0.00 H+0 HETATM 130 H UNK 0 -11.430 2.367 -0.603 0.00 0.00 H+0 HETATM 131 H UNK 0 -11.476 1.169 -2.714 0.00 0.00 H+0 HETATM 132 H UNK 0 -11.381 -0.401 -1.832 0.00 0.00 H+0 HETATM 133 H UNK 0 -14.124 1.710 -2.896 0.00 0.00 H+0 HETATM 134 H UNK 0 -16.052 -0.613 -1.324 0.00 0.00 H+0 HETATM 135 H UNK 0 -15.488 -0.584 0.410 0.00 0.00 H+0 HETATM 136 H UNK 0 -15.503 0.927 -0.516 0.00 0.00 H+0 HETATM 137 H UNK 0 -11.995 -1.938 1.952 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.181 -1.532 -2.833 0.00 0.00 H+0 HETATM 139 H UNK 0 1.536 -1.685 -2.938 0.00 0.00 H+0 HETATM 140 H UNK 0 0.766 -0.519 -0.303 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.286 -1.898 -0.620 0.00 0.00 H+0 HETATM 142 H UNK 0 1.418 -3.414 -0.321 0.00 0.00 H+0 HETATM 143 H UNK 0 3.459 -0.974 -2.233 0.00 0.00 H+0 HETATM 144 H UNK 0 5.424 -1.575 -2.272 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 CONECT 8 7 9 84 CONECT 9 8 10 85 86 CONECT 10 9 11 87 88 CONECT 11 10 12 89 90 CONECT 12 11 13 91 92 CONECT 13 12 14 93 94 CONECT 14 13 15 95 96 CONECT 15 14 16 97 98 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 99 CONECT 19 18 20 68 100 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 101 CONECT 23 22 24 63 102 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 103 CONECT 27 26 28 30 104 CONECT 28 27 29 105 106 CONECT 29 28 107 CONECT 30 27 31 32 CONECT 31 30 CONECT 32 30 33 108 CONECT 33 32 34 42 109 CONECT 34 33 35 110 111 CONECT 35 34 36 112 113 CONECT 36 35 37 114 115 CONECT 37 36 38 39 CONECT 38 37 116 CONECT 39 37 40 41 CONECT 40 39 117 118 119 CONECT 41 39 CONECT 42 33 43 44 CONECT 43 42 CONECT 44 42 45 120 CONECT 45 44 46 48 121 CONECT 46 45 47 122 123 CONECT 47 46 124 CONECT 48 45 49 50 CONECT 49 48 CONECT 50 48 51 125 CONECT 51 50 52 60 126 CONECT 52 51 53 127 128 CONECT 53 52 54 129 130 CONECT 54 53 55 131 132 CONECT 55 54 56 57 CONECT 56 55 133 CONECT 57 55 58 59 CONECT 58 57 134 135 136 CONECT 59 57 CONECT 60 51 61 62 CONECT 61 60 CONECT 62 60 137 CONECT 63 23 64 138 139 CONECT 64 63 65 140 141 CONECT 65 64 66 142 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 19 143 CONECT 69 68 144 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 8 CONECT 85 9 CONECT 86 9 CONECT 87 10 CONECT 88 10 CONECT 89 11 CONECT 90 11 CONECT 91 12 CONECT 92 12 CONECT 93 13 CONECT 94 13 CONECT 95 14 CONECT 96 14 CONECT 97 15 CONECT 98 15 CONECT 99 18 CONECT 100 19 CONECT 101 22 CONECT 102 23 CONECT 103 26 CONECT 104 27 CONECT 105 28 CONECT 106 28 CONECT 107 29 CONECT 108 32 CONECT 109 33 CONECT 110 34 CONECT 111 34 CONECT 112 35 CONECT 113 35 CONECT 114 36 CONECT 115 36 CONECT 116 38 CONECT 117 40 CONECT 118 40 CONECT 119 40 CONECT 120 44 CONECT 121 45 CONECT 122 46 CONECT 123 46 CONECT 124 47 CONECT 125 50 CONECT 126 51 CONECT 127 52 CONECT 128 52 CONECT 129 53 CONECT 130 53 CONECT 131 54 CONECT 132 54 CONECT 133 56 CONECT 134 58 CONECT 135 58 CONECT 136 58 CONECT 137 62 CONECT 138 63 CONECT 139 63 CONECT 140 64 CONECT 141 64 CONECT 142 65 CONECT 143 68 CONECT 144 69 MASTER 0 0 0 0 0 0 0 0 144 0 288 0 END SMILES for NP0003159 (Marinobactin-D1)[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])=C(\[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 NP0003159 (Marinobactin-D1)InChI=1S/C44H75N9O16/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/h9-10,30-34,36-37,54-55,59,68-69H,4-8,11-27H2,1-3H3,(H,45,65)(H,46,62)(H,47,64)(H,48,63)(H,49,60)(H,50,61)(H,51,58)(H,66,67)/b10-9-/t30-,31+,32+,33-,34+,36-,37-/m1/s1 3D Structure for NP0003159 (Marinobactin-D1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-[(2S)-2-[(2R)-2-[(2R)-2-{[(2S,7R,8R)-8-[(9Z)-hexadec-9-enamido]-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 | (2S)-2-[(2S)-2-[(2R)-2-[(2R)-2-{[(2S,7R,8R)-8-[(9Z)-hexadec-9-enamido]-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 | CCCCCC\C=C/CCCCCCCC(=O)N[C@@H]1[C@@H](O)C(=O)NCC[C@H](NC1=O)C(=O)N[C@H](CO)C(=O)N[C@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN(O)C(C)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C44H75N9O16/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/h9-10,30-34,36-37,54-55,59,68-69H,4-8,11-27H2,1-3H3,(H,45,65)(H,46,62)(H,47,64)(H,48,63)(H,49,60)(H,50,61)(H,51,58)(H,66,67)/b10-9-/t30-,31+,32+,33-,34+,36-,37-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OCPXGGLXMCBXGP-OKIGRURVSA-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 | NPA009788 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443568 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139585808 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
