Showing NP-Card for Trivanchrobactin (NP0009260)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:40:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:02:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0009260 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trivanchrobactin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trivanchrobactin belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Trivanchrobactin is found in Vibrio. Trivanchrobactin was first documented in 2010 (PMID: 20521785). Based on a literature review very few articles have been published on trivanchrobactin. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0009260 (Trivanchrobactin)
Mrv1652307012120313D
147149 0 0 0 0 999 V2000
2.3000 3.5678 -6.3840 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0402 3.5752 -5.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1936 4.6948 -5.8942 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6588 2.5770 -5.0507 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4263 1.4034 -4.8421 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5654 0.5224 -6.0629 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3857 -0.6759 -5.7042 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8222 -1.5412 -4.6279 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5124 -2.0379 -5.0647 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4082 -2.4883 -4.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0542 -2.4525 -2.8845 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7197 -2.9892 -4.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2682 -3.0958 -5.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5291 -3.5851 -5.9371 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3258 -4.0096 -4.8715 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8128 -3.9191 -3.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5999 -4.3418 -2.4999 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5602 -3.4303 -3.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0744 -3.3503 -2.0671 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7485 -2.7129 -4.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9097 -3.6254 -5.2433 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4346 -2.7538 -3.1875 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3659 -3.7142 -2.6993 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9071 -3.2910 -1.3289 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8442 -3.2151 -0.4329 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9361 -2.8070 0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0331 -2.4528 1.3397 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7321 -2.7906 1.6889 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4721 -2.3405 1.0423 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3333 -0.9655 0.8237 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1285 -0.4867 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7570 -1.3572 0.0450 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1276 0.9341 0.0194 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1425 1.7948 1.2396 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4753 1.6111 1.6291 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4888 1.1052 -0.4002 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8997 1.6641 -1.6466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0104 2.0356 -2.4375 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3079 1.7885 -1.9835 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9019 3.1584 -1.9792 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9528 4.0004 -0.7939 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6338 4.4263 -0.2533 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8748 5.2928 0.8961 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8803 4.8120 2.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1300 5.7480 3.1300 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6567 3.4694 2.4126 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4398 1.3773 -3.4116 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5010 0.5433 -3.8022 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3578 0.1227 -2.9517 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6837 0.1198 -5.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8117 0.5035 -6.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0342 0.0751 -7.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0963 -0.7226 -7.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9603 -1.1004 -6.8482 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0637 -1.9135 -7.1393 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7528 -0.6803 -5.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6324 -1.0705 -4.5331 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9373 -2.2154 3.0065 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3329 -2.8005 4.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6257 -3.8287 3.9826 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5072 -2.2309 5.4765 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8487 -0.7857 5.5456 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8165 0.1341 4.9398 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2543 1.5902 5.0495 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4813 1.7523 4.3374 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9578 2.8433 3.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1861 2.8498 3.1889 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2321 4.0428 4.0329 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2245 -2.5134 6.1589 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1341 -3.5045 7.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1838 -4.1154 7.4521 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1412 -3.8011 7.8167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2804 -3.1481 7.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5313 -3.4359 8.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5733 -4.4041 8.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4176 -5.0760 9.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5038 -6.0487 10.3288 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1940 -4.7811 8.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8725 -5.5030 9.2460 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5868 -4.9904 -2.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3788 -5.0272 -2.7870 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2468 -6.0883 -2.0393 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1594 3.1963 -5.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3347 3.9611 -7.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8182 4.5497 -6.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5422 5.6844 -5.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0584 0.8332 -3.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4624 1.7346 -4.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2068 1.1116 -6.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6432 0.3296 -6.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3884 -0.3235 -5.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6336 -1.3115 -6.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6834 -1.0950 -3.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3013 -2.0320 -6.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6914 -2.7710 -6.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9511 -3.6603 -6.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3179 -4.3996 -5.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5121 -4.7042 -2.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5782 -3.6416 -1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2356 -1.9442 -2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1477 -3.9649 -3.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4038 -2.3068 -1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6929 -4.0259 -1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5133 -3.9087 1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6186 -2.6537 1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4020 -2.8438 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5431 1.2806 -0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0360 2.8658 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5260 1.5446 2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6972 2.4227 2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2406 0.7966 0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9748 1.0845 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9428 3.1198 -2.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3203 3.7249 -2.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5292 4.9353 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5917 3.5729 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0160 3.5797 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1057 4.9972 -1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7445 6.7085 3.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7051 5.4196 3.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2738 2.7181 2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8556 3.2425 3.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7405 1.7193 -4.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9563 1.1269 -5.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3534 0.3639 -8.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2425 -1.0466 -8.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2540 -2.2389 -8.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4137 -1.6526 -4.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5321 -1.3729 3.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2930 -2.8480 5.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8371 -0.5247 6.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8856 -0.5467 5.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6507 -0.1384 3.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8388 0.0500 5.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4892 2.2416 4.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3278 1.9136 6.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2545 2.4486 2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0365 3.2554 3.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6024 4.3347 3.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2805 4.6494 4.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4268 -1.9343 5.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3021 -2.3698 6.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4296 -2.9069 7.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5033 -4.6919 9.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6925 -6.5442 10.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8170 -5.5323 9.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1016 -6.5556 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 2 3 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 2 0 0 0 0
10 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
18 19 1 0 0 0 0
8 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 1 0 0 0 0
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28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
33 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 3 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
39 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 2 0 0 0 0
56 57 1 0 0 0 0
28 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 3 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
61 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 2 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 2 0 0 0 0
78 79 1 0 0 0 0
23 80 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
18 12 1 0 0 0 0
56 50 1 0 0 0 0
78 72 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
3 85 1 0 0 0 0
3 86 1 0 0 0 0
5 87 1 0 0 0 0
5 88 1 0 0 0 0
6 89 1 0 0 0 0
6 90 1 0 0 0 0
7 91 1 0 0 0 0
7 92 1 0 0 0 0
8 93 1 1 0 0 0
9 94 1 0 0 0 0
13 95 1 0 0 0 0
14 96 1 0 0 0 0
15 97 1 0 0 0 0
17 98 1 0 0 0 0
19 99 1 0 0 0 0
22100 1 0 0 0 0
23101 1 6 0 0 0
24102 1 0 0 0 0
24103 1 0 0 0 0
28104 1 1 0 0 0
29105 1 0 0 0 0
29106 1 0 0 0 0
33107 1 6 0 0 0
34108 1 0 0 0 0
34109 1 0 0 0 0
35110 1 0 0 0 0
36111 1 0 0 0 0
39112 1 1 0 0 0
40113 1 0 0 0 0
40114 1 0 0 0 0
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53126 1 0 0 0 0
55127 1 0 0 0 0
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77145 1 0 0 0 0
79146 1 0 0 0 0
82147 1 0 0 0 0
M END
3D MOL for NP0009260 (Trivanchrobactin)
RDKit 3D
147149 0 0 0 0 0 0 0 0999 V2000
2.3000 3.5678 -6.3840 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0402 3.5752 -5.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1936 4.6948 -5.8942 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6588 2.5770 -5.0507 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4263 1.4034 -4.8421 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5654 0.5224 -6.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3857 -0.6759 -5.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8222 -1.5412 -4.6279 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5124 -2.0379 -5.0647 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4082 -2.4883 -4.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0542 -2.4525 -2.8845 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7197 -2.9892 -4.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2682 -3.0958 -5.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5291 -3.5851 -5.9371 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3258 -4.0096 -4.8715 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8128 -3.9191 -3.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5999 -4.3418 -2.4999 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5602 -3.4303 -3.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0744 -3.3503 -2.0671 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7485 -2.7129 -4.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9097 -3.6254 -5.2433 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4346 -2.7538 -3.1875 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3659 -3.7142 -2.6993 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9071 -3.2910 -1.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8442 -3.2151 -0.4329 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9361 -2.8070 0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0331 -2.4528 1.3397 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7321 -2.7906 1.6889 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4721 -2.3405 1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3333 -0.9655 0.8237 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1285 -0.4867 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7570 -1.3572 0.0450 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1276 0.9341 0.0194 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1425 1.7948 1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4753 1.6111 1.6291 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4888 1.1052 -0.4002 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8997 1.6641 -1.6466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0104 2.0356 -2.4375 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3079 1.7885 -1.9835 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9019 3.1584 -1.9792 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9528 4.0004 -0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6338 4.4263 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8748 5.2928 0.8961 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8803 4.8120 2.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1300 5.7480 3.1300 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6567 3.4694 2.4126 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4398 1.3773 -3.4116 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5010 0.5433 -3.8022 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3578 0.1227 -2.9517 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6837 0.1198 -5.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8117 0.5035 -6.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0342 0.0751 -7.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0963 -0.7226 -7.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9603 -1.1004 -6.8482 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0637 -1.9135 -7.1393 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7528 -0.6803 -5.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6324 -1.0705 -4.5331 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9373 -2.2154 3.0065 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3329 -2.8005 4.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6257 -3.8287 3.9826 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5072 -2.2309 5.4765 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8487 -0.7857 5.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8165 0.1341 4.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2543 1.5902 5.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4813 1.7523 4.3374 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9578 2.8433 3.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1861 2.8498 3.1889 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2321 4.0428 4.0329 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2245 -2.5134 6.1589 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1341 -3.5045 7.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1838 -4.1154 7.4521 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1412 -3.8011 7.8167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2804 -3.1481 7.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5313 -3.4359 8.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5733 -4.4041 8.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4176 -5.0760 9.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5038 -6.0487 10.3288 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1940 -4.7811 8.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8725 -5.5030 9.2460 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5868 -4.9904 -2.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3788 -5.0272 -2.7870 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2468 -6.0883 -2.0393 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1594 3.1963 -5.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3347 3.9611 -7.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8182 4.5497 -6.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5422 5.6844 -5.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0584 0.8332 -3.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4624 1.7346 -4.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2068 1.1116 -6.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6432 0.3296 -6.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3884 -0.3235 -5.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6336 -1.3115 -6.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6834 -1.0950 -3.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3013 -2.0320 -6.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6914 -2.7710 -6.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9511 -3.6603 -6.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3179 -4.3996 -5.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5782 -3.6416 -1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2356 -1.9442 -2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1477 -3.9649 -3.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4038 -2.3068 -1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6929 -4.0259 -1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5133 -3.9087 1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6186 -2.6537 1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4020 -2.8438 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5431 1.2806 -0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0360 2.8658 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5260 1.5446 2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6972 2.4227 2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2406 0.7966 0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9748 1.0845 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9428 3.1198 -2.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3203 3.7249 -2.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5292 4.9353 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5917 3.5729 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0160 3.5797 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1057 4.9972 -1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7445 6.7085 3.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7051 5.4196 3.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2738 2.7181 2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8556 3.2425 3.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9563 1.1269 -5.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.4137 -1.6526 -4.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5321 -1.3729 3.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2930 -2.8480 5.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8371 -0.5247 6.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8856 -0.5467 5.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6507 -0.1384 3.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8388 0.0500 5.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4892 2.2416 4.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3278 1.9136 6.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2545 2.4486 2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0365 3.2554 3.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6024 4.3347 3.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2805 4.6494 4.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4268 -1.9343 5.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3021 -2.3698 6.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4296 -2.9069 7.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5033 -4.6919 9.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6925 -6.5442 10.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8170 -5.5323 9.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1016 -6.5556 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 2 3
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 2 0
10 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
16 18 2 0
18 19 1 0
8 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
34 35 1 0
33 36 1 0
36 37 1 0
37 38 2 0
37 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 2 3
44 45 1 0
44 46 1 0
39 47 1 0
47 48 1 0
48 49 2 0
48 50 1 0
50 51 2 0
51 52 1 0
52 53 2 0
53 54 1 0
54 55 1 0
54 56 2 0
56 57 1 0
28 58 1 0
58 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 2 3
66 67 1 0
66 68 1 0
61 69 1 0
69 70 1 0
70 71 2 0
70 72 1 0
72 73 2 0
73 74 1 0
74 75 2 0
75 76 1 0
76 77 1 0
76 78 2 0
78 79 1 0
23 80 1 0
80 81 2 0
80 82 1 0
18 12 1 0
56 50 1 0
78 72 1 0
1 83 1 0
1 84 1 0
3 85 1 0
3 86 1 0
5 87 1 0
5 88 1 0
6 89 1 0
6 90 1 0
7 91 1 0
7 92 1 0
8 93 1 1
9 94 1 0
13 95 1 0
14 96 1 0
15 97 1 0
17 98 1 0
19 99 1 0
22100 1 0
23101 1 6
24102 1 0
24103 1 0
28104 1 1
29105 1 0
29106 1 0
33107 1 6
34108 1 0
34109 1 0
35110 1 0
36111 1 0
39112 1 1
40113 1 0
40114 1 0
41115 1 0
41116 1 0
42117 1 0
42118 1 0
45119 1 0
45120 1 0
46121 1 0
46122 1 0
47123 1 0
51124 1 0
52125 1 0
53126 1 0
55127 1 0
57128 1 0
58129 1 0
61130 1 1
62131 1 0
62132 1 0
63133 1 0
63134 1 0
64135 1 0
64136 1 0
67137 1 0
67138 1 0
68139 1 0
68140 1 0
69141 1 0
73142 1 0
74143 1 0
75144 1 0
77145 1 0
79146 1 0
82147 1 0
M END
3D SDF for NP0009260 (Trivanchrobactin)
Mrv1652307012120313D
147149 0 0 0 0 999 V2000
2.3000 3.5678 -6.3840 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0402 3.5752 -5.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1936 4.6948 -5.8942 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6588 2.5770 -5.0507 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4263 1.4034 -4.8421 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5654 0.5224 -6.0629 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3857 -0.6759 -5.7042 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8222 -1.5412 -4.6279 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5124 -2.0379 -5.0647 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4082 -2.4883 -4.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0542 -2.4525 -2.8845 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7197 -2.9892 -4.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2682 -3.0958 -5.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5291 -3.5851 -5.9371 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3258 -4.0096 -4.8715 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8128 -3.9191 -3.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5999 -4.3418 -2.4999 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5602 -3.4303 -3.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0744 -3.3503 -2.0671 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7485 -2.7129 -4.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9097 -3.6254 -5.2433 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4346 -2.7538 -3.1875 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3659 -3.7142 -2.6993 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9071 -3.2910 -1.3289 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8442 -3.2151 -0.4329 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9361 -2.8070 0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0331 -2.4528 1.3397 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7321 -2.7906 1.6889 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4721 -2.3405 1.0423 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3333 -0.9655 0.8237 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1285 -0.4867 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7570 -1.3572 0.0450 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1276 0.9341 0.0194 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1425 1.7948 1.2396 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4753 1.6111 1.6291 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4888 1.1052 -0.4002 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8997 1.6641 -1.6466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0104 2.0356 -2.4375 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3079 1.7885 -1.9835 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9019 3.1584 -1.9792 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9528 4.0004 -0.7939 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6338 4.4263 -0.2533 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8748 5.2928 0.8961 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8803 4.8120 2.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1300 5.7480 3.1300 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6567 3.4694 2.4126 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4398 1.3773 -3.4116 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5010 0.5433 -3.8022 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3578 0.1227 -2.9517 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6837 0.1198 -5.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8117 0.5035 -6.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0342 0.0751 -7.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0963 -0.7226 -7.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9603 -1.1004 -6.8482 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0637 -1.9135 -7.1393 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7528 -0.6803 -5.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6324 -1.0705 -4.5331 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9373 -2.2154 3.0065 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3329 -2.8005 4.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6257 -3.8287 3.9826 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5072 -2.2309 5.4765 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8487 -0.7857 5.5456 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8165 0.1341 4.9398 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2543 1.5902 5.0495 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4813 1.7523 4.3374 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9578 2.8433 3.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1861 2.8498 3.1889 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2321 4.0428 4.0329 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2245 -2.5134 6.1589 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1341 -3.5045 7.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1838 -4.1154 7.4521 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1412 -3.8011 7.8167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2804 -3.1481 7.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5313 -3.4359 8.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5733 -4.4041 8.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4176 -5.0760 9.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5038 -6.0487 10.3288 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1940 -4.7811 8.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8725 -5.5030 9.2460 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5868 -4.9904 -2.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3788 -5.0272 -2.7870 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2468 -6.0883 -2.0393 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1594 3.1963 -5.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3347 3.9611 -7.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8182 4.5497 -6.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5422 5.6844 -5.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0584 0.8332 -3.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4624 1.7346 -4.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2068 1.1116 -6.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6432 0.3296 -6.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3884 -0.3235 -5.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6336 -1.3115 -6.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6834 -1.0950 -3.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3013 -2.0320 -6.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6914 -2.7710 -6.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9511 -3.6603 -6.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3179 -4.3996 -5.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5121 -4.7042 -2.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5782 -3.6416 -1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2356 -1.9442 -2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1477 -3.9649 -3.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4038 -2.3068 -1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6929 -4.0259 -1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5133 -3.9087 1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6186 -2.6537 1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4020 -2.8438 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5431 1.2806 -0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0360 2.8658 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5260 1.5446 2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6972 2.4227 2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2406 0.7966 0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9748 1.0845 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2738 2.7181 2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3534 0.3639 -8.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.4137 -1.6526 -4.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5321 -1.3729 3.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2930 -2.8480 5.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8371 -0.5247 6.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8856 -0.5467 5.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6507 -0.1384 3.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8388 0.0500 5.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4892 2.2416 4.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3278 1.9136 6.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2545 2.4486 2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0365 3.2554 3.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6024 4.3347 3.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2805 4.6494 4.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4268 -1.9343 5.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3021 -2.3698 6.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6925 -6.5442 10.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8170 -5.5323 9.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1016 -6.5556 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 2 3 0 0 0
4 5 1 0 0 0 0
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6 7 1 0 0 0 0
7 8 1 0 0 0 0
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12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
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18 19 1 0 0 0 0
8 20 1 0 0 0 0
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20 22 1 0 0 0 0
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24 25 1 0 0 0 0
25 26 1 0 0 0 0
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28 29 1 0 0 0 0
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34 35 1 0 0 0 0
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36 37 1 0 0 0 0
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40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 3 0 0 0
44 45 1 0 0 0 0
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39 47 1 0 0 0 0
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5 87 1 0 0 0 0
5 88 1 0 0 0 0
6 89 1 0 0 0 0
6 90 1 0 0 0 0
7 91 1 0 0 0 0
7 92 1 0 0 0 0
8 93 1 1 0 0 0
9 94 1 0 0 0 0
13 95 1 0 0 0 0
14 96 1 0 0 0 0
15 97 1 0 0 0 0
17 98 1 0 0 0 0
19 99 1 0 0 0 0
22100 1 0 0 0 0
23101 1 6 0 0 0
24102 1 0 0 0 0
24103 1 0 0 0 0
28104 1 1 0 0 0
29105 1 0 0 0 0
29106 1 0 0 0 0
33107 1 6 0 0 0
34108 1 0 0 0 0
34109 1 0 0 0 0
35110 1 0 0 0 0
36111 1 0 0 0 0
39112 1 1 0 0 0
40113 1 0 0 0 0
40114 1 0 0 0 0
41115 1 0 0 0 0
41116 1 0 0 0 0
42117 1 0 0 0 0
42118 1 0 0 0 0
45119 1 0 0 0 0
45120 1 0 0 0 0
46121 1 0 0 0 0
46122 1 0 0 0 0
47123 1 0 0 0 0
51124 1 0 0 0 0
52125 1 0 0 0 0
53126 1 0 0 0 0
55127 1 0 0 0 0
57128 1 0 0 0 0
58129 1 0 0 0 0
61130 1 1 0 0 0
62131 1 0 0 0 0
62132 1 0 0 0 0
63133 1 0 0 0 0
63134 1 0 0 0 0
64135 1 0 0 0 0
64136 1 0 0 0 0
67137 1 0 0 0 0
67138 1 0 0 0 0
68139 1 0 0 0 0
68140 1 0 0 0 0
69141 1 0 0 0 0
73142 1 0 0 0 0
74143 1 0 0 0 0
75144 1 0 0 0 0
77145 1 0 0 0 0
79146 1 0 0 0 0
82147 1 0 0 0 0
M END
> <DATABASE_ID>
NP0009260
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C1=C([H])C([H])=C([H])C(O[H])=C1O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C1=C([H])C([H])=C([H])C(O[H])=C1O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C1=C([H])C([H])=C([H])C(O[H])=C1O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C48H65N15O19/c49-46(50)55-16-4-10-25(58-37(71)22-7-1-13-31(65)34(22)68)40(74)61-28(19-64)44(79)82-21-30(63-42(76)27(12-6-18-57-48(53)54)60-39(73)24-9-3-15-33(67)36(24)70)45(80)81-20-29(43(77)78)62-41(75)26(11-5-17-56-47(51)52)59-38(72)23-8-2-14-32(66)35(23)69/h1-3,7-9,13-15,25-30,64-70H,4-6,10-12,16-21H2,(H,58,71)(H,59,72)(H,60,73)(H,61,74)(H,62,75)(H,63,76)(H,77,78)(H4,49,50,55)(H4,51,52,56)(H4,53,54,57)/t25-,26-,27-,28+,29+,30+/m1/s1
> <INCHI_KEY>
XCOHICMVRLNUCU-OKXKEXSSSA-N
> <FORMULA>
C48H65N15O19
> <MOLECULAR_WEIGHT>
1156.134
> <EXACT_MASS>
1155.458114933
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
147
> <JCHEM_AVERAGE_POLARIZABILITY>
113.25344220119987
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(2R)-5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]-3-{[(2S)-2-[(2R)-5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]-3-{[(2S)-2-[(2R)-5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]-3-hydroxypropanoyl]oxy}propanoyl]oxy}propanoic acid
> <ALOGPS_LOGP>
-0.76
> <JCHEM_LOGP>
-9.599292018692243
> <ALOGPS_LOGS>
-4.35
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
7.857844798629054
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.649187073556872
> <JCHEM_PKA_STRONGEST_BASIC>
12.005987311992484
> <JCHEM_POLAR_SURFACE_AREA>
599.31
> <JCHEM_REFRACTIVITY>
282.6581
> <JCHEM_ROTATABLE_BOND_COUNT>
34
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.19e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R)-5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]-3-{[(2S)-2-[(2R)-5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]-3-{[(2S)-2-[(2R)-5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]-3-hydroxypropanoyl]oxy}propanoyl]oxy}propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0009260 (Trivanchrobactin)
RDKit 3D
147149 0 0 0 0 0 0 0 0999 V2000
2.3000 3.5678 -6.3840 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0402 3.5752 -5.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1936 4.6948 -5.8942 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6588 2.5770 -5.0507 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4263 1.4034 -4.8421 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5654 0.5224 -6.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3857 -0.6759 -5.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8222 -1.5412 -4.6279 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5124 -2.0379 -5.0647 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4082 -2.4883 -4.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0542 -2.4525 -2.8845 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7197 -2.9892 -4.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2682 -3.0958 -5.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5291 -3.5851 -5.9371 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3258 -4.0096 -4.8715 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8128 -3.9191 -3.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5999 -4.3418 -2.4999 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5602 -3.4303 -3.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0744 -3.3503 -2.0671 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7485 -2.7129 -4.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9097 -3.6254 -5.2433 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4346 -2.7538 -3.1875 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3659 -3.7142 -2.6993 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9071 -3.2910 -1.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8442 -3.2151 -0.4329 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9361 -2.8070 0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0331 -2.4528 1.3397 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7321 -2.7906 1.6889 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4721 -2.3405 1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3333 -0.9655 0.8237 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1285 -0.4867 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7570 -1.3572 0.0450 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1276 0.9341 0.0194 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1425 1.7948 1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4753 1.6111 1.6291 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4888 1.1052 -0.4002 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8997 1.6641 -1.6466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0104 2.0356 -2.4375 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3079 1.7885 -1.9835 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9019 3.1584 -1.9792 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9528 4.0004 -0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6338 4.4263 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8748 5.2928 0.8961 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8803 4.8120 2.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1300 5.7480 3.1300 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6567 3.4694 2.4126 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4398 1.3773 -3.4116 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5010 0.5433 -3.8022 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3578 0.1227 -2.9517 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6837 0.1198 -5.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8117 0.5035 -6.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0342 0.0751 -7.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0963 -0.7226 -7.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9603 -1.1004 -6.8482 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0637 -1.9135 -7.1393 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7528 -0.6803 -5.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6324 -1.0705 -4.5331 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9373 -2.2154 3.0065 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3329 -2.8005 4.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6257 -3.8287 3.9826 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5072 -2.2309 5.4765 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8487 -0.7857 5.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8165 0.1341 4.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2543 1.5902 5.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4813 1.7523 4.3374 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9578 2.8433 3.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1861 2.8498 3.1889 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2321 4.0428 4.0329 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2245 -2.5134 6.1589 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1341 -3.5045 7.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1838 -4.1154 7.4521 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1412 -3.8011 7.8167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2804 -3.1481 7.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5313 -3.4359 8.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5733 -4.4041 8.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4176 -5.0760 9.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5038 -6.0487 10.3288 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1940 -4.7811 8.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8725 -5.5030 9.2460 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5868 -4.9904 -2.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3788 -5.0272 -2.7870 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2468 -6.0883 -2.0393 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1594 3.1963 -5.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3347 3.9611 -7.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8182 4.5497 -6.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5422 5.6844 -5.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0584 0.8332 -3.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4624 1.7346 -4.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2068 1.1116 -6.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6432 0.3296 -6.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3884 -0.3235 -5.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6336 -1.3115 -6.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6834 -1.0950 -3.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3013 -2.0320 -6.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6914 -2.7710 -6.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9511 -3.6603 -6.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3179 -4.3996 -5.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5121 -4.7042 -2.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5782 -3.6416 -1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2356 -1.9442 -2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1477 -3.9649 -3.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4038 -2.3068 -1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6929 -4.0259 -1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5133 -3.9087 1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6186 -2.6537 1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4020 -2.8438 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5431 1.2806 -0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0360 2.8658 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5260 1.5446 2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6972 2.4227 2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2406 0.7966 0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9748 1.0845 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9428 3.1198 -2.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3203 3.7249 -2.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5292 4.9353 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5917 3.5729 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0160 3.5797 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1057 4.9972 -1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7445 6.7085 3.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7051 5.4196 3.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2738 2.7181 2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8556 3.2425 3.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7405 1.7193 -4.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9563 1.1269 -5.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3534 0.3639 -8.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2425 -1.0466 -8.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2540 -2.2389 -8.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4137 -1.6526 -4.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5321 -1.3729 3.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2930 -2.8480 5.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8371 -0.5247 6.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8856 -0.5467 5.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6507 -0.1384 3.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8388 0.0500 5.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4892 2.2416 4.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3278 1.9136 6.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2545 2.4486 2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0365 3.2554 3.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6024 4.3347 3.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2805 4.6494 4.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4268 -1.9343 5.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3021 -2.3698 6.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4296 -2.9069 7.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5033 -4.6919 9.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6925 -6.5442 10.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8170 -5.5323 9.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1016 -6.5556 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 2 3
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 2 0
10 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
16 18 2 0
18 19 1 0
8 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
34 35 1 0
33 36 1 0
36 37 1 0
37 38 2 0
37 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 2 3
44 45 1 0
44 46 1 0
39 47 1 0
47 48 1 0
48 49 2 0
48 50 1 0
50 51 2 0
51 52 1 0
52 53 2 0
53 54 1 0
54 55 1 0
54 56 2 0
56 57 1 0
28 58 1 0
58 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 2 3
66 67 1 0
66 68 1 0
61 69 1 0
69 70 1 0
70 71 2 0
70 72 1 0
72 73 2 0
73 74 1 0
74 75 2 0
75 76 1 0
76 77 1 0
76 78 2 0
78 79 1 0
23 80 1 0
80 81 2 0
80 82 1 0
18 12 1 0
56 50 1 0
78 72 1 0
1 83 1 0
1 84 1 0
3 85 1 0
3 86 1 0
5 87 1 0
5 88 1 0
6 89 1 0
6 90 1 0
7 91 1 0
7 92 1 0
8 93 1 1
9 94 1 0
13 95 1 0
14 96 1 0
15 97 1 0
17 98 1 0
19 99 1 0
22100 1 0
23101 1 6
24102 1 0
24103 1 0
28104 1 1
29105 1 0
29106 1 0
33107 1 6
34108 1 0
34109 1 0
35110 1 0
36111 1 0
39112 1 1
40113 1 0
40114 1 0
41115 1 0
41116 1 0
42117 1 0
42118 1 0
45119 1 0
45120 1 0
46121 1 0
46122 1 0
47123 1 0
51124 1 0
52125 1 0
53126 1 0
55127 1 0
57128 1 0
58129 1 0
61130 1 1
62131 1 0
62132 1 0
63133 1 0
63134 1 0
64135 1 0
64136 1 0
67137 1 0
67138 1 0
68139 1 0
68140 1 0
69141 1 0
73142 1 0
74143 1 0
75144 1 0
77145 1 0
79146 1 0
82147 1 0
M END
PDB for NP0009260 (Trivanchrobactin)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 N UNK 0 2.300 3.568 -6.384 0.00 0.00 N+0 HETATM 2 C UNK 0 1.040 3.575 -5.750 0.00 0.00 C+0 HETATM 3 N UNK 0 0.194 4.695 -5.894 0.00 0.00 N+0 HETATM 4 N UNK 0 0.659 2.577 -5.051 0.00 0.00 N+0 HETATM 5 C UNK 0 1.426 1.403 -4.842 0.00 0.00 C+0 HETATM 6 C UNK 0 1.565 0.522 -6.063 0.00 0.00 C+0 HETATM 7 C UNK 0 2.386 -0.676 -5.704 0.00 0.00 C+0 HETATM 8 C UNK 0 1.822 -1.541 -4.628 0.00 0.00 C+0 HETATM 9 N UNK 0 0.512 -2.038 -5.065 0.00 0.00 N+0 HETATM 10 C UNK 0 -0.408 -2.488 -4.116 0.00 0.00 C+0 HETATM 11 O UNK 0 -0.054 -2.453 -2.885 0.00 0.00 O+0 HETATM 12 C UNK 0 -1.720 -2.989 -4.417 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.268 -3.096 -5.670 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.529 -3.585 -5.937 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.326 -4.010 -4.872 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.813 -3.919 -3.596 0.00 0.00 C+0 HETATM 17 O UNK 0 -4.600 -4.342 -2.500 0.00 0.00 O+0 HETATM 18 C UNK 0 -2.560 -3.430 -3.360 0.00 0.00 C+0 HETATM 19 O UNK 0 -2.074 -3.350 -2.067 0.00 0.00 O+0 HETATM 20 C UNK 0 2.749 -2.713 -4.404 0.00 0.00 C+0 HETATM 21 O UNK 0 2.910 -3.625 -5.243 0.00 0.00 O+0 HETATM 22 N UNK 0 3.435 -2.754 -3.188 0.00 0.00 N+0 HETATM 23 C UNK 0 4.366 -3.714 -2.699 0.00 0.00 C+0 HETATM 24 C UNK 0 4.907 -3.291 -1.329 0.00 0.00 C+0 HETATM 25 O UNK 0 3.844 -3.215 -0.433 0.00 0.00 O+0 HETATM 26 C UNK 0 3.936 -2.807 0.867 0.00 0.00 C+0 HETATM 27 O UNK 0 5.033 -2.453 1.340 0.00 0.00 O+0 HETATM 28 C UNK 0 2.732 -2.791 1.689 0.00 0.00 C+0 HETATM 29 C UNK 0 1.472 -2.341 1.042 0.00 0.00 C+0 HETATM 30 O UNK 0 1.333 -0.966 0.824 0.00 0.00 O+0 HETATM 31 C UNK 0 0.129 -0.487 0.288 0.00 0.00 C+0 HETATM 32 O UNK 0 -0.757 -1.357 0.045 0.00 0.00 O+0 HETATM 33 C UNK 0 -0.128 0.934 0.019 0.00 0.00 C+0 HETATM 34 C UNK 0 0.143 1.795 1.240 0.00 0.00 C+0 HETATM 35 O UNK 0 1.475 1.611 1.629 0.00 0.00 O+0 HETATM 36 N UNK 0 -1.489 1.105 -0.400 0.00 0.00 N+0 HETATM 37 C UNK 0 -1.900 1.664 -1.647 0.00 0.00 C+0 HETATM 38 O UNK 0 -1.010 2.036 -2.438 0.00 0.00 O+0 HETATM 39 C UNK 0 -3.308 1.789 -1.984 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.902 3.158 -1.979 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.953 4.000 -0.794 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.634 4.426 -0.253 0.00 0.00 C+0 HETATM 43 N UNK 0 -2.875 5.293 0.896 0.00 0.00 N+0 HETATM 44 C UNK 0 -2.880 4.812 2.065 0.00 0.00 C+0 HETATM 45 N UNK 0 -3.130 5.748 3.130 0.00 0.00 N+0 HETATM 46 N UNK 0 -2.657 3.469 2.413 0.00 0.00 N+0 HETATM 47 N UNK 0 -3.440 1.377 -3.412 0.00 0.00 N+0 HETATM 48 C UNK 0 -4.501 0.543 -3.802 0.00 0.00 C+0 HETATM 49 O UNK 0 -5.358 0.123 -2.952 0.00 0.00 O+0 HETATM 50 C UNK 0 -4.684 0.120 -5.196 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.812 0.503 -6.185 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.034 0.075 -7.495 0.00 0.00 C+0 HETATM 53 C UNK 0 -5.096 -0.723 -7.845 0.00 0.00 C+0 HETATM 54 C UNK 0 -5.960 -1.100 -6.848 0.00 0.00 C+0 HETATM 55 O UNK 0 -7.064 -1.914 -7.139 0.00 0.00 O+0 HETATM 56 C UNK 0 -5.753 -0.680 -5.529 0.00 0.00 C+0 HETATM 57 O UNK 0 -6.632 -1.071 -4.533 0.00 0.00 O+0 HETATM 58 N UNK 0 2.937 -2.215 3.006 0.00 0.00 N+0 HETATM 59 C UNK 0 2.333 -2.801 4.136 0.00 0.00 C+0 HETATM 60 O UNK 0 1.626 -3.829 3.983 0.00 0.00 O+0 HETATM 61 C UNK 0 2.507 -2.231 5.476 0.00 0.00 C+0 HETATM 62 C UNK 0 2.849 -0.786 5.546 0.00 0.00 C+0 HETATM 63 C UNK 0 1.817 0.134 4.940 0.00 0.00 C+0 HETATM 64 C UNK 0 2.254 1.590 5.050 0.00 0.00 C+0 HETATM 65 N UNK 0 3.481 1.752 4.337 0.00 0.00 N+0 HETATM 66 C UNK 0 3.958 2.843 3.869 0.00 0.00 C+0 HETATM 67 N UNK 0 5.186 2.850 3.189 0.00 0.00 N+0 HETATM 68 N UNK 0 3.232 4.043 4.033 0.00 0.00 N+0 HETATM 69 N UNK 0 1.224 -2.513 6.159 0.00 0.00 N+0 HETATM 70 C UNK 0 1.134 -3.505 7.159 0.00 0.00 C+0 HETATM 71 O UNK 0 2.184 -4.115 7.452 0.00 0.00 O+0 HETATM 72 C UNK 0 -0.141 -3.801 7.817 0.00 0.00 C+0 HETATM 73 C UNK 0 -1.280 -3.148 7.450 0.00 0.00 C+0 HETATM 74 C UNK 0 -2.531 -3.436 8.027 0.00 0.00 C+0 HETATM 75 C UNK 0 -2.573 -4.404 8.979 0.00 0.00 C+0 HETATM 76 C UNK 0 -1.418 -5.076 9.363 0.00 0.00 C+0 HETATM 77 O UNK 0 -1.504 -6.049 10.329 0.00 0.00 O+0 HETATM 78 C UNK 0 -0.194 -4.781 8.788 0.00 0.00 C+0 HETATM 79 O UNK 0 0.873 -5.503 9.246 0.00 0.00 O+0 HETATM 80 C UNK 0 3.587 -4.990 -2.513 0.00 0.00 C+0 HETATM 81 O UNK 0 2.379 -5.027 -2.787 0.00 0.00 O+0 HETATM 82 O UNK 0 4.247 -6.088 -2.039 0.00 0.00 O+0 HETATM 83 H UNK 0 3.159 3.196 -5.935 0.00 0.00 H+0 HETATM 84 H UNK 0 2.335 3.961 -7.357 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.818 4.550 -6.041 0.00 0.00 H+0 HETATM 86 H UNK 0 0.542 5.684 -5.858 0.00 0.00 H+0 HETATM 87 H UNK 0 1.058 0.833 -3.945 0.00 0.00 H+0 HETATM 88 H UNK 0 2.462 1.735 -4.506 0.00 0.00 H+0 HETATM 89 H UNK 0 2.207 1.112 -6.792 0.00 0.00 H+0 HETATM 90 H UNK 0 0.643 0.330 -6.598 0.00 0.00 H+0 HETATM 91 H UNK 0 3.388 -0.324 -5.322 0.00 0.00 H+0 HETATM 92 H UNK 0 2.634 -1.312 -6.574 0.00 0.00 H+0 HETATM 93 H UNK 0 1.683 -1.095 -3.642 0.00 0.00 H+0 HETATM 94 H UNK 0 0.301 -2.032 -6.069 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.691 -2.771 -6.531 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.951 -3.660 -6.939 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.318 -4.400 -5.050 0.00 0.00 H+0 HETATM 98 H UNK 0 -5.512 -4.704 -2.651 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.578 -3.642 -1.259 0.00 0.00 H+0 HETATM 100 H UNK 0 3.236 -1.944 -2.510 0.00 0.00 H+0 HETATM 101 H UNK 0 5.148 -3.965 -3.383 0.00 0.00 H+0 HETATM 102 H UNK 0 5.404 -2.307 -1.453 0.00 0.00 H+0 HETATM 103 H UNK 0 5.693 -4.026 -1.048 0.00 0.00 H+0 HETATM 104 H UNK 0 2.513 -3.909 1.923 0.00 0.00 H+0 HETATM 105 H UNK 0 0.619 -2.654 1.697 0.00 0.00 H+0 HETATM 106 H UNK 0 1.402 -2.844 0.042 0.00 0.00 H+0 HETATM 107 H UNK 0 0.543 1.281 -0.808 0.00 0.00 H+0 HETATM 108 H UNK 0 0.036 2.866 1.011 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.526 1.545 2.075 0.00 0.00 H+0 HETATM 110 H UNK 0 1.697 2.423 2.189 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.241 0.797 0.258 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.975 1.085 -1.387 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.943 3.120 -2.453 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.320 3.725 -2.785 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.529 4.935 -1.075 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.592 3.573 0.041 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.016 3.580 0.008 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.106 4.997 -1.058 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.744 6.708 3.094 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.705 5.420 3.923 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.274 2.718 2.067 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.856 3.243 3.025 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.740 1.719 -4.061 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.956 1.127 -5.980 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.353 0.364 -8.305 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.242 -1.047 -8.889 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.254 -2.239 -8.072 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.414 -1.653 -4.786 0.00 0.00 H+0 HETATM 129 H UNK 0 3.532 -1.373 3.139 0.00 0.00 H+0 HETATM 130 H UNK 0 3.293 -2.848 5.978 0.00 0.00 H+0 HETATM 131 H UNK 0 2.837 -0.525 6.656 0.00 0.00 H+0 HETATM 132 H UNK 0 3.886 -0.547 5.239 0.00 0.00 H+0 HETATM 133 H UNK 0 1.651 -0.138 3.902 0.00 0.00 H+0 HETATM 134 H UNK 0 0.839 0.050 5.471 0.00 0.00 H+0 HETATM 135 H UNK 0 1.489 2.242 4.588 0.00 0.00 H+0 HETATM 136 H UNK 0 2.328 1.914 6.111 0.00 0.00 H+0 HETATM 137 H UNK 0 5.255 2.449 2.241 0.00 0.00 H+0 HETATM 138 H UNK 0 6.037 3.255 3.620 0.00 0.00 H+0 HETATM 139 H UNK 0 2.602 4.335 3.229 0.00 0.00 H+0 HETATM 140 H UNK 0 3.281 4.649 4.891 0.00 0.00 H+0 HETATM 141 H UNK 0 0.427 -1.934 5.846 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.302 -2.370 6.694 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.430 -2.907 7.721 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.503 -4.692 9.476 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.693 -6.544 10.620 0.00 0.00 H+0 HETATM 146 H UNK 0 1.817 -5.532 9.064 0.00 0.00 H+0 HETATM 147 H UNK 0 4.102 -6.556 -1.155 0.00 0.00 H+0 CONECT 1 2 83 84 CONECT 2 1 3 4 CONECT 3 2 85 86 CONECT 4 2 5 CONECT 5 4 6 87 88 CONECT 6 5 7 89 90 CONECT 7 6 8 91 92 CONECT 8 7 9 20 93 CONECT 9 8 10 94 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 18 CONECT 13 12 14 95 CONECT 14 13 15 96 CONECT 15 14 16 97 CONECT 16 15 17 18 CONECT 17 16 98 CONECT 18 16 19 12 CONECT 19 18 99 CONECT 20 8 21 22 CONECT 21 20 CONECT 22 20 23 100 CONECT 23 22 24 80 101 CONECT 24 23 25 102 103 CONECT 25 24 26 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 58 104 CONECT 29 28 30 105 106 CONECT 30 29 31 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 36 107 CONECT 34 33 35 108 109 CONECT 35 34 110 CONECT 36 33 37 111 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 47 112 CONECT 40 39 41 113 114 CONECT 41 40 42 115 116 CONECT 42 41 43 117 118 CONECT 43 42 44 CONECT 44 43 45 46 CONECT 45 44 119 120 CONECT 46 44 121 122 CONECT 47 39 48 123 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 56 CONECT 51 50 52 124 CONECT 52 51 53 125 CONECT 53 52 54 126 CONECT 54 53 55 56 CONECT 55 54 127 CONECT 56 54 57 50 CONECT 57 56 128 CONECT 58 28 59 129 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 69 130 CONECT 62 61 63 131 132 CONECT 63 62 64 133 134 CONECT 64 63 65 135 136 CONECT 65 64 66 CONECT 66 65 67 68 CONECT 67 66 137 138 CONECT 68 66 139 140 CONECT 69 61 70 141 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 78 CONECT 73 72 74 142 CONECT 74 73 75 143 CONECT 75 74 76 144 CONECT 76 75 77 78 CONECT 77 76 145 CONECT 78 76 79 72 CONECT 79 78 146 CONECT 80 23 81 82 CONECT 81 80 CONECT 82 80 147 CONECT 83 1 CONECT 84 1 CONECT 85 3 CONECT 86 3 CONECT 87 5 CONECT 88 5 CONECT 89 6 CONECT 90 6 CONECT 91 7 CONECT 92 7 CONECT 93 8 CONECT 94 9 CONECT 95 13 CONECT 96 14 CONECT 97 15 CONECT 98 17 CONECT 99 19 CONECT 100 22 CONECT 101 23 CONECT 102 24 CONECT 103 24 CONECT 104 28 CONECT 105 29 CONECT 106 29 CONECT 107 33 CONECT 108 34 CONECT 109 34 CONECT 110 35 CONECT 111 36 CONECT 112 39 CONECT 113 40 CONECT 114 40 CONECT 115 41 CONECT 116 41 CONECT 117 42 CONECT 118 42 CONECT 119 45 CONECT 120 45 CONECT 121 46 CONECT 122 46 CONECT 123 47 CONECT 124 51 CONECT 125 52 CONECT 126 53 CONECT 127 55 CONECT 128 57 CONECT 129 58 CONECT 130 61 CONECT 131 62 CONECT 132 62 CONECT 133 63 CONECT 134 63 CONECT 135 64 CONECT 136 64 CONECT 137 67 CONECT 138 67 CONECT 139 68 CONECT 140 68 CONECT 141 69 CONECT 142 73 CONECT 143 74 CONECT 144 75 CONECT 145 77 CONECT 146 79 CONECT 147 82 MASTER 0 0 0 0 0 0 0 0 147 0 298 0 END SMILES for NP0009260 (Trivanchrobactin)[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C1=C([H])C([H])=C([H])C(O[H])=C1O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C1=C([H])C([H])=C([H])C(O[H])=C1O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C1=C([H])C([H])=C([H])C(O[H])=C1O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])O[H] INCHI for NP0009260 (Trivanchrobactin)InChI=1S/C48H65N15O19/c49-46(50)55-16-4-10-25(58-37(71)22-7-1-13-31(65)34(22)68)40(74)61-28(19-64)44(79)82-21-30(63-42(76)27(12-6-18-57-48(53)54)60-39(73)24-9-3-15-33(67)36(24)70)45(80)81-20-29(43(77)78)62-41(75)26(11-5-17-56-47(51)52)59-38(72)23-8-2-14-32(66)35(23)69/h1-3,7-9,13-15,25-30,64-70H,4-6,10-12,16-21H2,(H,58,71)(H,59,72)(H,60,73)(H,61,74)(H,62,75)(H,63,76)(H,77,78)(H4,49,50,55)(H4,51,52,56)(H4,53,54,57)/t25-,26-,27-,28+,29+,30+/m1/s1 3D Structure for NP0009260 (Trivanchrobactin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C48H65N15O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1156.1340 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1155.45811 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-[(2R)-5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]-3-{[(2S)-2-[(2R)-5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]-3-{[(2S)-2-[(2R)-5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]-3-hydroxypropanoyl]oxy}propanoyl]oxy}propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-[(2R)-5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]-3-{[(2S)-2-[(2R)-5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]-3-{[(2S)-2-[(2R)-5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]-3-hydroxypropanoyl]oxy}propanoyl]oxy}propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | NC(N)=NCCC[C@@H](NC(=O)C1=C(O)C(O)=CC=C1)C(=O)N[C@@H](CO)C(=O)OC[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)C1=C(O)C(O)=CC=C1)C(=O)OC[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)C1=C(O)C(O)=CC=C1)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H65N15O19/c49-46(50)55-16-4-10-25(58-37(71)22-7-1-13-31(65)34(22)68)40(74)61-28(19-64)44(79)82-21-30(63-42(76)27(12-6-18-57-48(53)54)60-39(73)24-9-3-15-33(67)36(24)70)45(80)81-20-29(43(77)78)62-41(75)26(11-5-17-56-47(51)52)59-38(72)23-8-2-14-32(66)35(23)69/h1-3,7-9,13-15,25-30,64-70H,4-6,10-12,16-21H2,(H,58,71)(H,59,72)(H,60,73)(H,61,74)(H,62,75)(H,63,76)(H,77,78)(H4,49,50,55)(H4,51,52,56)(H4,53,54,57)/t25-,26-,27-,28+,29+,30+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XCOHICMVRLNUCU-OKXKEXSSSA-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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Dipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic homomonocyclic 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 | NPA018703 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 25031716 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 46849168 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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