Showing NP-Card for Plusbacin A1 (NP0005165)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:29:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:51:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005165 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Plusbacin A1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Plusbacin A1 is found in Pseudomonas sp. Based on a literature review very few articles have been published on Plusbacin A1. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0005165 (Plusbacin A1)
Mrv1652307012118013D
158160 0 0 0 0 999 V2000
12.5782 -1.5549 -1.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5740 -1.1685 -2.7801 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2062 -1.6989 -2.5809 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4448 -1.2738 -1.3708 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0119 -1.6039 -0.0422 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1139 -1.1376 1.0919 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7638 -1.7544 1.0954 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9140 -1.2589 2.2608 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7058 0.2216 2.2206 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0136 0.6425 0.9306 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6675 -0.0340 0.8050 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9612 0.3455 -0.4565 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6078 -0.3497 -0.5836 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3646 -1.2768 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9528 -0.6681 1.6175 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5285 -2.6755 0.5618 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8216 -3.7006 -0.1574 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9663 -3.5637 -1.6300 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4658 -4.9251 -2.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3397 -3.5898 -1.9810 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4275 -3.8153 0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2480 -4.6955 1.2557 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7050 -3.1019 -0.0626 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4533 -3.0805 -1.2616 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9722 -1.6463 -1.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6050 -3.9983 -1.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0640 -4.1248 -2.5509 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2547 -4.7358 -0.3568 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3149 -6.2186 -0.1794 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6395 -6.4975 0.4614 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3114 -5.1360 0.5077 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8459 -4.9687 -0.7501 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0517 -4.3053 0.7553 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2869 -2.9278 1.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4708 -2.4021 1.8933 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2461 -2.0085 0.5621 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5968 -1.6678 -0.7845 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1209 -1.7002 -0.8426 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5949 -1.3468 -2.2277 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1253 -1.4075 -2.2394 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5651 -0.4485 -1.2580 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.1966 -0.8508 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4588 -2.2309 -0.0349 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.6468 0.0725 0.7804 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1690 -0.3450 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0179 -0.2798 -2.5460 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9047 0.8284 -0.5631 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7453 1.5696 0.3375 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8475 2.3548 -0.3542 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5425 3.0238 0.6503 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4034 3.2043 -1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8294 2.6889 -2.4518 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5612 4.5879 -1.5105 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9510 2.3750 1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1753 2.0521 2.5348 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0389 3.3847 1.0993 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6914 3.4270 0.5720 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7705 4.1606 -0.7351 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2699 5.4727 -0.5697 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8087 4.0775 1.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7770 3.3999 2.6746 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0554 5.2487 1.5031 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0646 6.3978 2.3917 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2659 7.4853 1.7242 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8003 6.6243 1.0387 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3809 7.4639 0.0840 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0565 5.5450 0.4731 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6968 4.4295 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7809 4.5259 -1.4016 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3342 3.3124 0.4186 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6053 3.0118 1.0001 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1535 3.9259 2.0363 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4590 3.4756 2.4318 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3877 3.8928 3.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1682 4.1345 3.2966 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9517 3.6026 4.5456 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6986 2.7988 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4766 3.7869 -0.1640 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8963 1.6899 -0.7548 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2595 -2.4439 -1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8590 -0.6903 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5248 -1.8376 -2.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4925 -0.0454 -2.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8916 -1.4785 -3.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6045 -1.3843 -3.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1966 -2.8294 -2.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3153 -0.1381 -1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3857 -1.6477 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2787 -2.6731 0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9693 -1.0280 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6230 -1.2875 2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9778 -0.0334 0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8966 -2.8634 1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2230 -1.6352 0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9544 -1.7803 2.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4939 -1.5082 3.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6621 0.7374 2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0735 0.5097 3.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6599 0.3267 0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9415 1.7365 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1092 0.2023 1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8863 -1.1355 0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5794 -0.1259 -1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4794 -0.7851 -1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8509 0.4923 -0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3186 -2.9895 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3316 -4.6763 0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5025 -2.7458 -2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2145 -4.8353 -3.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5493 -5.1587 -1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2341 -5.6755 -1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4080 -3.5116 -2.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0820 -2.4439 0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7900 -3.2044 -2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5352 -1.3495 -0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6698 -1.6242 -2.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1165 -0.9446 -1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5225 -6.5759 0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2981 -6.7607 -1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5262 -6.8492 1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2552 -7.2462 -0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0448 -5.0411 1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1487 -5.7814 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5878 -4.8645 1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8290 -1.4620 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1746 -2.4621 -1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4704 -2.7592 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5691 -1.0116 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3235 -0.2804 -2.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1636 -1.9670 -3.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5212 -1.1822 -3.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4001 -2.4231 -1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7267 -2.9456 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4451 -2.5692 -0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6112 0.0485 1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9830 0.7759 1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9368 1.2483 -0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3555 0.7796 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6108 1.6418 -0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9592 3.8625 0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9397 5.0191 -2.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3539 4.3732 1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2372 2.4416 0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5582 3.6437 -1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8804 4.1222 -1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1704 5.8007 0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5989 6.1725 3.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0628 6.8378 2.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9259 7.9394 0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1789 8.1986 2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5497 6.3541 1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4565 8.3957 0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6140 6.1084 -0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7284 2.3848 0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5373 2.0008 1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3301 4.9151 1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9872 4.2483 2.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4878 4.3078 5.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
17 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 3 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
37 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
48 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
57 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
71 77 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
79 12 1 0 0 0 0
33 28 1 0 0 0 0
67 62 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
2 83 1 0 0 0 0
2 84 1 0 0 0 0
3 85 1 0 0 0 0
3 86 1 0 0 0 0
4 87 1 0 0 0 0
4 88 1 0 0 0 0
5 89 1 0 0 0 0
5 90 1 0 0 0 0
6 91 1 0 0 0 0
6 92 1 0 0 0 0
7 93 1 0 0 0 0
7 94 1 0 0 0 0
8 95 1 0 0 0 0
8 96 1 0 0 0 0
9 97 1 0 0 0 0
9 98 1 0 0 0 0
10 99 1 0 0 0 0
10100 1 0 0 0 0
11101 1 0 0 0 0
11102 1 0 0 0 0
12103 1 6 0 0 0
13104 1 0 0 0 0
13105 1 0 0 0 0
16106 1 0 0 0 0
17107 1 1 0 0 0
18108 1 6 0 0 0
19109 1 0 0 0 0
19110 1 0 0 0 0
19111 1 0 0 0 0
20112 1 0 0 0 0
23113 1 0 0 0 0
24114 1 6 0 0 0
25115 1 0 0 0 0
25116 1 0 0 0 0
25117 1 0 0 0 0
29118 1 0 0 0 0
29119 1 0 0 0 0
30120 1 0 0 0 0
30121 1 0 0 0 0
31122 1 1 0 0 0
32123 1 0 0 0 0
33124 1 1 0 0 0
36125 1 0 0 0 0
37126 1 6 0 0 0
38127 1 0 0 0 0
38128 1 0 0 0 0
39129 1 0 0 0 0
39130 1 0 0 0 0
40131 1 0 0 0 0
40132 1 0 0 0 0
43133 1 0 0 0 0
43134 1 0 0 0 0
44135 1 0 0 0 0
44136 1 0 0 0 0
47137 1 0 0 0 0
48138 1 1 0 0 0
49139 1 6 0 0 0
50140 1 0 0 0 0
53141 1 0 0 0 0
56142 1 0 0 0 0
57143 1 6 0 0 0
58144 1 0 0 0 0
58145 1 0 0 0 0
59146 1 0 0 0 0
63147 1 0 0 0 0
63148 1 0 0 0 0
64149 1 0 0 0 0
64150 1 0 0 0 0
65151 1 1 0 0 0
66152 1 0 0 0 0
67153 1 6 0 0 0
70154 1 0 0 0 0
71155 1 1 0 0 0
72156 1 6 0 0 0
73157 1 0 0 0 0
76158 1 0 0 0 0
M END
3D MOL for NP0005165 (Plusbacin A1)
RDKit 3D
158160 0 0 0 0 0 0 0 0999 V2000
12.5782 -1.5549 -1.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5740 -1.1685 -2.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2062 -1.6989 -2.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4448 -1.2738 -1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0119 -1.6039 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1139 -1.1376 1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7638 -1.7544 1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9140 -1.2589 2.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7058 0.2216 2.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0136 0.6425 0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6675 -0.0340 0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9612 0.3455 -0.4565 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6078 -0.3497 -0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3646 -1.2768 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9528 -0.6681 1.6175 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5285 -2.6755 0.5618 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8216 -3.7006 -0.1574 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9663 -3.5637 -1.6300 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4658 -4.9251 -2.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3397 -3.5898 -1.9810 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4275 -3.8153 0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2480 -4.6955 1.2557 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7050 -3.1019 -0.0626 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4533 -3.0805 -1.2616 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9722 -1.6463 -1.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6050 -3.9983 -1.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0640 -4.1248 -2.5509 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2547 -4.7358 -0.3568 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3149 -6.2186 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6395 -6.4975 0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3114 -5.1360 0.5077 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8459 -4.9687 -0.7501 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0517 -4.3053 0.7553 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2869 -2.9278 1.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4708 -2.4021 1.8933 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2461 -2.0085 0.5621 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5968 -1.6678 -0.7845 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1209 -1.7002 -0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5949 -1.3468 -2.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1253 -1.4075 -2.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5651 -0.4485 -1.2580 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.1966 -0.8508 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4588 -2.2309 -0.0349 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.6468 0.0725 0.7804 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1690 -0.3450 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0179 -0.2798 -2.5460 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9047 0.8284 -0.5631 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7453 1.5696 0.3375 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8475 2.3548 -0.3542 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5425 3.0238 0.6503 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4034 3.2043 -1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8294 2.6889 -2.4518 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5612 4.5879 -1.5105 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9510 2.3750 1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1753 2.0521 2.5348 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0389 3.3847 1.0993 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6914 3.4270 0.5720 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.0554 5.2487 1.5031 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0646 6.3978 2.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2659 7.4853 1.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8003 6.6243 1.0387 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3809 7.4639 0.0840 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0565 5.5450 0.4731 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6968 4.4295 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7809 4.5259 -1.4016 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.6053 3.0118 1.0001 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1535 3.9259 2.0363 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4590 3.4756 2.4318 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3877 3.8928 3.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1682 4.1345 3.2966 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.6986 2.7988 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.2787 -2.6731 0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.0735 0.5097 3.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6599 0.3267 0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9415 1.7365 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1092 0.2023 1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8863 -1.1355 0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8509 0.4923 -0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3186 -2.9895 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3316 -4.6763 0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2981 -6.7607 -1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5262 -6.8492 1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2552 -7.2462 -0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1789 8.1986 2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5497 6.3541 1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7284 2.3848 0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3301 4.9151 1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9872 4.2483 2.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4878 4.3078 5.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
17 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
24 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 1 0
31 33 1 0
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34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
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40 41 1 0
41 42 2 3
42 43 1 0
42 44 1 0
37 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
49 51 1 0
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51 53 1 0
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54 55 2 0
54 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
57 60 1 0
60 61 2 0
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68 70 1 0
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77 79 1 0
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33 28 1 0
67 62 1 0
1 80 1 0
1 81 1 0
1 82 1 0
2 83 1 0
2 84 1 0
3 85 1 0
3 86 1 0
4 87 1 0
4 88 1 0
5 89 1 0
5 90 1 0
6 91 1 0
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7 93 1 0
7 94 1 0
8 95 1 0
8 96 1 0
9 97 1 0
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10 99 1 0
10100 1 0
11101 1 0
11102 1 0
12103 1 6
13104 1 0
13105 1 0
16106 1 0
17107 1 1
18108 1 6
19109 1 0
19110 1 0
19111 1 0
20112 1 0
23113 1 0
24114 1 6
25115 1 0
25116 1 0
25117 1 0
29118 1 0
29119 1 0
30120 1 0
30121 1 0
31122 1 1
32123 1 0
33124 1 1
36125 1 0
37126 1 6
38127 1 0
38128 1 0
39129 1 0
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40131 1 0
40132 1 0
43133 1 0
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44135 1 0
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47137 1 0
48138 1 1
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50140 1 0
53141 1 0
56142 1 0
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58144 1 0
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63147 1 0
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64150 1 0
65151 1 1
66152 1 0
67153 1 6
70154 1 0
71155 1 1
72156 1 6
73157 1 0
76158 1 0
M END
3D SDF for NP0005165 (Plusbacin A1)
Mrv1652307012118013D
158160 0 0 0 0 999 V2000
12.5782 -1.5549 -1.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5740 -1.1685 -2.7801 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2062 -1.6989 -2.5809 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4448 -1.2738 -1.3708 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0119 -1.6039 -0.0422 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1139 -1.1376 1.0919 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7638 -1.7544 1.0954 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9140 -1.2589 2.2608 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7058 0.2216 2.2206 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0136 0.6425 0.9306 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6675 -0.0340 0.8050 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9612 0.3455 -0.4565 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6078 -0.3497 -0.5836 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3646 -1.2768 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9528 -0.6681 1.6175 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5285 -2.6755 0.5618 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8216 -3.7006 -0.1574 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9663 -3.5637 -1.6300 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4658 -4.9251 -2.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3397 -3.5898 -1.9810 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4275 -3.8153 0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9047 0.8284 -0.5631 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7453 1.5696 0.3375 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8475 2.3548 -0.3542 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5425 3.0238 0.6503 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4034 3.2043 -1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7705 4.1606 -0.7351 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.0646 6.3978 2.3917 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2659 7.4853 1.7242 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8003 6.6243 1.0387 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3809 7.4639 0.0840 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0565 5.5450 0.4731 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6968 4.4295 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7809 4.5259 -1.4016 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3342 3.3124 0.4186 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6053 3.0118 1.0001 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1535 3.9259 2.0363 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4590 3.4756 2.4318 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3877 3.8928 3.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1682 4.1345 3.2966 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9517 3.6026 4.5456 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6986 2.7988 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4766 3.7869 -0.1640 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8963 1.6899 -0.7548 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.3857 -1.6477 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2787 -2.6731 0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9693 -1.0280 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6230 -1.2875 2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9778 -0.0334 0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.2230 -1.6352 0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9544 -1.7803 2.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4939 -1.5082 3.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6621 0.7374 2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0735 0.5097 3.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6599 0.3267 0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9415 1.7365 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1092 0.2023 1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8863 -1.1355 0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5794 -0.1259 -1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4794 -0.7851 -1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8509 0.4923 -0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3186 -2.9895 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3316 -4.6763 0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5025 -2.7458 -2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1789 8.1986 2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5497 6.3541 1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4565 8.3957 0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6140 6.1084 -0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7284 2.3848 0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5373 2.0008 1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3301 4.9151 1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9872 4.2483 2.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4878 4.3078 5.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
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18 19 1 0 0 0 0
18 20 1 0 0 0 0
17 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
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24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 3 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
37 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
48 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
57 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
71 77 1 0 0 0 0
77 78 2 0 0 0 0
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79 12 1 0 0 0 0
33 28 1 0 0 0 0
67 62 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
2 83 1 0 0 0 0
2 84 1 0 0 0 0
3 85 1 0 0 0 0
3 86 1 0 0 0 0
4 87 1 0 0 0 0
4 88 1 0 0 0 0
5 89 1 0 0 0 0
5 90 1 0 0 0 0
6 91 1 0 0 0 0
6 92 1 0 0 0 0
7 93 1 0 0 0 0
7 94 1 0 0 0 0
8 95 1 0 0 0 0
8 96 1 0 0 0 0
9 97 1 0 0 0 0
9 98 1 0 0 0 0
10 99 1 0 0 0 0
10100 1 0 0 0 0
11101 1 0 0 0 0
11102 1 0 0 0 0
12103 1 6 0 0 0
13104 1 0 0 0 0
13105 1 0 0 0 0
16106 1 0 0 0 0
17107 1 1 0 0 0
18108 1 6 0 0 0
19109 1 0 0 0 0
19110 1 0 0 0 0
19111 1 0 0 0 0
20112 1 0 0 0 0
23113 1 0 0 0 0
24114 1 6 0 0 0
25115 1 0 0 0 0
25116 1 0 0 0 0
25117 1 0 0 0 0
29118 1 0 0 0 0
29119 1 0 0 0 0
30120 1 0 0 0 0
30121 1 0 0 0 0
31122 1 1 0 0 0
32123 1 0 0 0 0
33124 1 1 0 0 0
36125 1 0 0 0 0
37126 1 6 0 0 0
38127 1 0 0 0 0
38128 1 0 0 0 0
39129 1 0 0 0 0
39130 1 0 0 0 0
40131 1 0 0 0 0
40132 1 0 0 0 0
43133 1 0 0 0 0
43134 1 0 0 0 0
44135 1 0 0 0 0
44136 1 0 0 0 0
47137 1 0 0 0 0
48138 1 1 0 0 0
49139 1 6 0 0 0
50140 1 0 0 0 0
53141 1 0 0 0 0
56142 1 0 0 0 0
57143 1 6 0 0 0
58144 1 0 0 0 0
58145 1 0 0 0 0
59146 1 0 0 0 0
63147 1 0 0 0 0
63148 1 0 0 0 0
64149 1 0 0 0 0
64150 1 0 0 0 0
65151 1 1 0 0 0
66152 1 0 0 0 0
67153 1 6 0 0 0
70154 1 0 0 0 0
71155 1 1 0 0 0
72156 1 6 0 0 0
73157 1 0 0 0 0
76158 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005165
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]([H])(O[H])[C@@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]3([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(OC1=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])O[H])C([H])([H])C([H])([H])[C@]2([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C48H79N11O20/c1-4-5-6-7-8-9-10-11-12-14-25-21-30(64)55-31(24(3)61)39(68)52-23(2)43(72)58-19-16-28(62)34(58)41(70)53-26(15-13-18-51-48(49)50)38(67)56-32(36(65)45(74)75)40(69)54-27(22-60)44(73)59-20-17-29(63)35(59)42(71)57-33(47(78)79-25)37(66)46(76)77/h23-29,31-37,60-63,65-66H,4-22H2,1-3H3,(H,52,68)(H,53,70)(H,54,69)(H,55,64)(H,56,67)(H,57,71)(H,74,75)(H,76,77)(H4,49,50,51)/t23-,24+,25+,26+,27+,28+,29+,31-,32-,33-,34-,35+,36-,37+/m1/s1
> <INCHI_KEY>
AMBMNVMTAJAUOI-UHFFFAOYSA-N
> <FORMULA>
C48H79N11O20
> <MOLECULAR_WEIGHT>
1130.217
> <EXACT_MASS>
1129.550283988
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
158
> <JCHEM_AVERAGE_POLARIZABILITY>
113.41331653857003
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-[(3S,6R,9S,12R,13S,18R,21R,25S,28R,31S,32S)-28-[(S)-carboxy(hydroxy)methyl]-9-{3-[(diaminomethylidene)amino]propyl}-13,32-dihydroxy-21-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-undecyl-26-oxa-1,4,7,10,16,19,22,29-octaazatricyclo[29.3.0.0^{12,16}]tetratriacontan-6-yl]-2-hydroxyacetic acid
> <ALOGPS_LOGP>
-0.79
> <JCHEM_LOGP>
-8.50410031072456
> <ALOGPS_LOGS>
-3.50
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.403450213406173
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8013255293035666
> <JCHEM_PKA_STRONGEST_BASIC>
10.587560698603873
> <JCHEM_POLAR_SURFACE_AREA>
501.90000000000003
> <JCHEM_REFRACTIVITY>
267.6845000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.61e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(R)-[(3S,6R,9S,12R,13S,18R,21R,25S,28R,31S,32S)-28-[(S)-carboxy(hydroxy)methyl]-9-{3-[(diaminomethylidene)amino]propyl}-13,32-dihydroxy-21-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-undecyl-26-oxa-1,4,7,10,16,19,22,29-octaazatricyclo[29.3.0.0^{12,16}]tetratriacontan-6-yl](hydroxy)acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0005165 (Plusbacin A1)
RDKit 3D
158160 0 0 0 0 0 0 0 0999 V2000
12.5782 -1.5549 -1.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5740 -1.1685 -2.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2062 -1.6989 -2.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4448 -1.2738 -1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0119 -1.6039 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1139 -1.1376 1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7638 -1.7544 1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9140 -1.2589 2.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7058 0.2216 2.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0136 0.6425 0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6675 -0.0340 0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9612 0.3455 -0.4565 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6078 -0.3497 -0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3646 -1.2768 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9528 -0.6681 1.6175 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5285 -2.6755 0.5618 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8216 -3.7006 -0.1574 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9663 -3.5637 -1.6300 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4658 -4.9251 -2.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3397 -3.5898 -1.9810 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4275 -3.8153 0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.4588 -2.2309 -0.0349 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.6468 0.0725 0.7804 N 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0554 5.2487 1.5031 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0646 6.3978 2.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2659 7.4853 1.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8003 6.6243 1.0387 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3809 7.4639 0.0840 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0565 5.5450 0.4731 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6968 4.4295 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7809 4.5259 -1.4016 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3342 3.3124 0.4186 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6053 3.0118 1.0001 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1535 3.9259 2.0363 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4590 3.4756 2.4318 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3877 3.8928 3.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1682 4.1345 3.2966 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9517 3.6026 4.5456 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6986 2.7988 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4766 3.7869 -0.1640 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8963 1.6899 -0.7548 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2595 -2.4439 -1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8590 -0.6903 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5248 -1.8376 -2.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4925 -0.0454 -2.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8916 -1.4785 -3.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6045 -1.3843 -3.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1966 -2.8294 -2.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.3857 -1.6477 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2787 -2.6731 0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9693 -1.0280 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6230 -1.2875 2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9778 -0.0334 0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8966 -2.8634 1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2230 -1.6352 0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9544 -1.7803 2.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4939 -1.5082 3.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6621 0.7374 2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0735 0.5097 3.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6599 0.3267 0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9415 1.7365 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1092 0.2023 1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8863 -1.1355 0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5794 -0.1259 -1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4794 -0.7851 -1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8509 0.4923 -0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3186 -2.9895 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3316 -4.6763 0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5025 -2.7458 -2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2145 -4.8353 -3.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5493 -5.1587 -1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2341 -5.6755 -1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4080 -3.5116 -2.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7284 2.3848 0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5373 2.0008 1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3301 4.9151 1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9872 4.2483 2.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4878 4.3078 5.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
17 21 1 0
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21 23 1 0
23 24 1 0
24 25 1 0
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26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 2 3
42 43 1 0
42 44 1 0
37 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
49 51 1 0
51 52 2 0
51 53 1 0
48 54 1 0
54 55 2 0
54 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
57 60 1 0
60 61 2 0
60 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
72 74 1 0
74 75 2 0
74 76 1 0
71 77 1 0
77 78 2 0
77 79 1 0
79 12 1 0
33 28 1 0
67 62 1 0
1 80 1 0
1 81 1 0
1 82 1 0
2 83 1 0
2 84 1 0
3 85 1 0
3 86 1 0
4 87 1 0
4 88 1 0
5 89 1 0
5 90 1 0
6 91 1 0
6 92 1 0
7 93 1 0
7 94 1 0
8 95 1 0
8 96 1 0
9 97 1 0
9 98 1 0
10 99 1 0
10100 1 0
11101 1 0
11102 1 0
12103 1 6
13104 1 0
13105 1 0
16106 1 0
17107 1 1
18108 1 6
19109 1 0
19110 1 0
19111 1 0
20112 1 0
23113 1 0
24114 1 6
25115 1 0
25116 1 0
25117 1 0
29118 1 0
29119 1 0
30120 1 0
30121 1 0
31122 1 1
32123 1 0
33124 1 1
36125 1 0
37126 1 6
38127 1 0
38128 1 0
39129 1 0
39130 1 0
40131 1 0
40132 1 0
43133 1 0
43134 1 0
44135 1 0
44136 1 0
47137 1 0
48138 1 1
49139 1 6
50140 1 0
53141 1 0
56142 1 0
57143 1 6
58144 1 0
58145 1 0
59146 1 0
63147 1 0
63148 1 0
64149 1 0
64150 1 0
65151 1 1
66152 1 0
67153 1 6
70154 1 0
71155 1 1
72156 1 6
73157 1 0
76158 1 0
M END
PDB for NP0005165 (Plusbacin A1)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 12.578 -1.555 -1.763 0.00 0.00 C+0 HETATM 2 C UNK 0 11.574 -1.169 -2.780 0.00 0.00 C+0 HETATM 3 C UNK 0 10.206 -1.699 -2.581 0.00 0.00 C+0 HETATM 4 C UNK 0 9.445 -1.274 -1.371 0.00 0.00 C+0 HETATM 5 C UNK 0 10.012 -1.604 -0.042 0.00 0.00 C+0 HETATM 6 C UNK 0 9.114 -1.138 1.092 0.00 0.00 C+0 HETATM 7 C UNK 0 7.764 -1.754 1.095 0.00 0.00 C+0 HETATM 8 C UNK 0 6.914 -1.259 2.261 0.00 0.00 C+0 HETATM 9 C UNK 0 6.706 0.222 2.221 0.00 0.00 C+0 HETATM 10 C UNK 0 6.014 0.643 0.931 0.00 0.00 C+0 HETATM 11 C UNK 0 4.668 -0.034 0.805 0.00 0.00 C+0 HETATM 12 C UNK 0 3.961 0.346 -0.457 0.00 0.00 C+0 HETATM 13 C UNK 0 2.608 -0.350 -0.584 0.00 0.00 C+0 HETATM 14 C UNK 0 2.365 -1.277 0.541 0.00 0.00 C+0 HETATM 15 O UNK 0 1.953 -0.668 1.617 0.00 0.00 O+0 HETATM 16 N UNK 0 2.529 -2.676 0.562 0.00 0.00 N+0 HETATM 17 C UNK 0 1.822 -3.701 -0.157 0.00 0.00 C+0 HETATM 18 C UNK 0 1.966 -3.564 -1.630 0.00 0.00 C+0 HETATM 19 C UNK 0 1.466 -4.925 -2.201 0.00 0.00 C+0 HETATM 20 O UNK 0 3.340 -3.590 -1.981 0.00 0.00 O+0 HETATM 21 C UNK 0 0.428 -3.815 0.333 0.00 0.00 C+0 HETATM 22 O UNK 0 0.248 -4.696 1.256 0.00 0.00 O+0 HETATM 23 N UNK 0 -0.705 -3.102 -0.063 0.00 0.00 N+0 HETATM 24 C UNK 0 -1.453 -3.080 -1.262 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.972 -1.646 -1.469 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.605 -3.998 -1.354 0.00 0.00 C+0 HETATM 27 O UNK 0 -3.064 -4.125 -2.551 0.00 0.00 O+0 HETATM 28 N UNK 0 -3.255 -4.736 -0.357 0.00 0.00 N+0 HETATM 29 C UNK 0 -3.315 -6.219 -0.179 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.640 -6.497 0.461 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.311 -5.136 0.508 0.00 0.00 C+0 HETATM 32 O UNK 0 -5.846 -4.969 -0.750 0.00 0.00 O+0 HETATM 33 C UNK 0 -4.052 -4.305 0.755 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.287 -2.928 1.036 0.00 0.00 C+0 HETATM 35 O UNK 0 -3.471 -2.402 1.893 0.00 0.00 O+0 HETATM 36 N UNK 0 -5.246 -2.009 0.562 0.00 0.00 N+0 HETATM 37 C UNK 0 -5.597 -1.668 -0.785 0.00 0.00 C+0 HETATM 38 C UNK 0 -7.121 -1.700 -0.843 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.595 -1.347 -2.228 0.00 0.00 C+0 HETATM 40 C UNK 0 -9.125 -1.408 -2.239 0.00 0.00 C+0 HETATM 41 N UNK 0 -9.565 -0.449 -1.258 0.00 0.00 N+0 HETATM 42 C UNK 0 -10.197 -0.851 -0.216 0.00 0.00 C+0 HETATM 43 N UNK 0 -10.459 -2.231 -0.035 0.00 0.00 N+0 HETATM 44 N UNK 0 -10.647 0.073 0.780 0.00 0.00 N+0 HETATM 45 C UNK 0 -5.169 -0.345 -1.260 0.00 0.00 C+0 HETATM 46 O UNK 0 -5.018 -0.280 -2.546 0.00 0.00 O+0 HETATM 47 N UNK 0 -4.905 0.828 -0.563 0.00 0.00 N+0 HETATM 48 C UNK 0 -5.745 1.570 0.338 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.848 2.355 -0.354 0.00 0.00 C+0 HETATM 50 O UNK 0 -7.543 3.024 0.650 0.00 0.00 O+0 HETATM 51 C UNK 0 -6.403 3.204 -1.456 0.00 0.00 C+0 HETATM 52 O UNK 0 -5.829 2.689 -2.452 0.00 0.00 O+0 HETATM 53 O UNK 0 -6.561 4.588 -1.510 0.00 0.00 O+0 HETATM 54 C UNK 0 -4.951 2.375 1.286 0.00 0.00 C+0 HETATM 55 O UNK 0 -5.175 2.052 2.535 0.00 0.00 O+0 HETATM 56 N UNK 0 -4.039 3.385 1.099 0.00 0.00 N+0 HETATM 57 C UNK 0 -2.691 3.427 0.572 0.00 0.00 C+0 HETATM 58 C UNK 0 -2.771 4.161 -0.735 0.00 0.00 C+0 HETATM 59 O UNK 0 -3.270 5.473 -0.570 0.00 0.00 O+0 HETATM 60 C UNK 0 -1.809 4.077 1.577 0.00 0.00 C+0 HETATM 61 O UNK 0 -1.777 3.400 2.675 0.00 0.00 O+0 HETATM 62 N UNK 0 -1.055 5.249 1.503 0.00 0.00 N+0 HETATM 63 C UNK 0 -1.065 6.398 2.392 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.266 7.485 1.724 0.00 0.00 C+0 HETATM 65 C UNK 0 0.800 6.624 1.039 0.00 0.00 C+0 HETATM 66 O UNK 0 1.381 7.464 0.084 0.00 0.00 O+0 HETATM 67 C UNK 0 -0.057 5.545 0.473 0.00 0.00 C+0 HETATM 68 C UNK 0 0.697 4.430 -0.073 0.00 0.00 C+0 HETATM 69 O UNK 0 0.781 4.526 -1.402 0.00 0.00 O+0 HETATM 70 N UNK 0 1.334 3.312 0.419 0.00 0.00 N+0 HETATM 71 C UNK 0 2.605 3.012 1.000 0.00 0.00 C+0 HETATM 72 C UNK 0 3.154 3.926 2.036 0.00 0.00 C+0 HETATM 73 O UNK 0 4.459 3.476 2.432 0.00 0.00 O+0 HETATM 74 C UNK 0 2.388 3.893 3.305 0.00 0.00 C+0 HETATM 75 O UNK 0 1.168 4.135 3.297 0.00 0.00 O+0 HETATM 76 O UNK 0 2.952 3.603 4.546 0.00 0.00 O+0 HETATM 77 C UNK 0 3.699 2.799 -0.021 0.00 0.00 C+0 HETATM 78 O UNK 0 4.477 3.787 -0.164 0.00 0.00 O+0 HETATM 79 O UNK 0 3.896 1.690 -0.755 0.00 0.00 O+0 HETATM 80 H UNK 0 12.259 -2.444 -1.189 0.00 0.00 H+0 HETATM 81 H UNK 0 12.859 -0.690 -1.150 0.00 0.00 H+0 HETATM 82 H UNK 0 13.525 -1.838 -2.344 0.00 0.00 H+0 HETATM 83 H UNK 0 11.492 -0.045 -2.840 0.00 0.00 H+0 HETATM 84 H UNK 0 11.892 -1.478 -3.816 0.00 0.00 H+0 HETATM 85 H UNK 0 9.604 -1.384 -3.491 0.00 0.00 H+0 HETATM 86 H UNK 0 10.197 -2.829 -2.668 0.00 0.00 H+0 HETATM 87 H UNK 0 9.315 -0.138 -1.374 0.00 0.00 H+0 HETATM 88 H UNK 0 8.386 -1.648 -1.426 0.00 0.00 H+0 HETATM 89 H UNK 0 10.279 -2.673 0.072 0.00 0.00 H+0 HETATM 90 H UNK 0 10.969 -1.028 0.107 0.00 0.00 H+0 HETATM 91 H UNK 0 9.623 -1.288 2.065 0.00 0.00 H+0 HETATM 92 H UNK 0 8.978 -0.033 0.958 0.00 0.00 H+0 HETATM 93 H UNK 0 7.897 -2.863 1.231 0.00 0.00 H+0 HETATM 94 H UNK 0 7.223 -1.635 0.145 0.00 0.00 H+0 HETATM 95 H UNK 0 5.954 -1.780 2.338 0.00 0.00 H+0 HETATM 96 H UNK 0 7.494 -1.508 3.177 0.00 0.00 H+0 HETATM 97 H UNK 0 7.662 0.737 2.307 0.00 0.00 H+0 HETATM 98 H UNK 0 6.074 0.510 3.062 0.00 0.00 H+0 HETATM 99 H UNK 0 6.660 0.327 0.097 0.00 0.00 H+0 HETATM 100 H UNK 0 5.941 1.736 0.903 0.00 0.00 H+0 HETATM 101 H UNK 0 4.109 0.202 1.724 0.00 0.00 H+0 HETATM 102 H UNK 0 4.886 -1.135 0.737 0.00 0.00 H+0 HETATM 103 H UNK 0 4.579 -0.126 -1.287 0.00 0.00 H+0 HETATM 104 H UNK 0 2.479 -0.785 -1.586 0.00 0.00 H+0 HETATM 105 H UNK 0 1.851 0.492 -0.559 0.00 0.00 H+0 HETATM 106 H UNK 0 3.319 -2.990 1.258 0.00 0.00 H+0 HETATM 107 H UNK 0 2.332 -4.676 0.183 0.00 0.00 H+0 HETATM 108 H UNK 0 1.502 -2.746 -2.132 0.00 0.00 H+0 HETATM 109 H UNK 0 1.214 -4.835 -3.255 0.00 0.00 H+0 HETATM 110 H UNK 0 0.549 -5.159 -1.620 0.00 0.00 H+0 HETATM 111 H UNK 0 2.234 -5.676 -1.957 0.00 0.00 H+0 HETATM 112 H UNK 0 3.408 -3.512 -2.959 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.082 -2.444 0.706 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.790 -3.204 -2.186 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.535 -1.349 -0.572 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.670 -1.624 -2.329 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.117 -0.945 -1.611 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.523 -6.576 0.501 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.298 -6.761 -1.122 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.526 -6.849 1.517 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.255 -7.246 -0.069 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.045 -5.041 1.321 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.149 -5.781 -1.193 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.588 -4.864 1.646 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.829 -1.462 1.289 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.175 -2.462 -1.468 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.470 -2.759 -0.661 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.569 -1.012 -0.123 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.324 -0.280 -2.466 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.164 -1.967 -3.020 0.00 0.00 H+0 HETATM 131 H UNK 0 -9.521 -1.182 -3.250 0.00 0.00 H+0 HETATM 132 H UNK 0 -9.400 -2.423 -1.895 0.00 0.00 H+0 HETATM 133 H UNK 0 -9.727 -2.946 0.118 0.00 0.00 H+0 HETATM 134 H UNK 0 -11.445 -2.569 -0.051 0.00 0.00 H+0 HETATM 135 H UNK 0 -11.611 0.049 1.141 0.00 0.00 H+0 HETATM 136 H UNK 0 -9.983 0.776 1.142 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.937 1.248 -0.721 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.356 0.780 0.905 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.611 1.642 -0.791 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.959 3.862 0.333 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.940 5.019 -2.360 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.354 4.373 1.412 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.237 2.442 0.372 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.558 3.644 -1.326 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.880 4.122 -1.353 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.170 5.801 0.341 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.599 6.173 3.385 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.063 6.838 2.585 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.926 7.939 0.949 0.00 0.00 H+0 HETATM 150 H UNK 0 0.179 8.199 2.418 0.00 0.00 H+0 HETATM 151 H UNK 0 1.550 6.354 1.764 0.00 0.00 H+0 HETATM 152 H UNK 0 1.456 8.396 0.418 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.614 6.108 -0.374 0.00 0.00 H+0 HETATM 154 H UNK 0 0.728 2.385 0.321 0.00 0.00 H+0 HETATM 155 H UNK 0 2.537 2.001 1.553 0.00 0.00 H+0 HETATM 156 H UNK 0 3.330 4.915 1.630 0.00 0.00 H+0 HETATM 157 H UNK 0 4.987 4.248 2.716 0.00 0.00 H+0 HETATM 158 H UNK 0 3.488 4.308 5.047 0.00 0.00 H+0 CONECT 1 2 80 81 82 CONECT 2 1 3 83 84 CONECT 3 2 4 85 86 CONECT 4 3 5 87 88 CONECT 5 4 6 89 90 CONECT 6 5 7 91 92 CONECT 7 6 8 93 94 CONECT 8 7 9 95 96 CONECT 9 8 10 97 98 CONECT 10 9 11 99 100 CONECT 11 10 12 101 102 CONECT 12 11 13 79 103 CONECT 13 12 14 104 105 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 106 CONECT 17 16 18 21 107 CONECT 18 17 19 20 108 CONECT 19 18 109 110 111 CONECT 20 18 112 CONECT 21 17 22 23 CONECT 22 21 CONECT 23 21 24 113 CONECT 24 23 25 26 114 CONECT 25 24 115 116 117 CONECT 26 24 27 28 CONECT 27 26 CONECT 28 26 29 33 CONECT 29 28 30 118 119 CONECT 30 29 31 120 121 CONECT 31 30 32 33 122 CONECT 32 31 123 CONECT 33 31 34 28 124 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 125 CONECT 37 36 38 45 126 CONECT 38 37 39 127 128 CONECT 39 38 40 129 130 CONECT 40 39 41 131 132 CONECT 41 40 42 CONECT 42 41 43 44 CONECT 43 42 133 134 CONECT 44 42 135 136 CONECT 45 37 46 47 CONECT 46 45 CONECT 47 45 48 137 CONECT 48 47 49 54 138 CONECT 49 48 50 51 139 CONECT 50 49 140 CONECT 51 49 52 53 CONECT 52 51 CONECT 53 51 141 CONECT 54 48 55 56 CONECT 55 54 CONECT 56 54 57 142 CONECT 57 56 58 60 143 CONECT 58 57 59 144 145 CONECT 59 58 146 CONECT 60 57 61 62 CONECT 61 60 CONECT 62 60 63 67 CONECT 63 62 64 147 148 CONECT 64 63 65 149 150 CONECT 65 64 66 67 151 CONECT 66 65 152 CONECT 67 65 68 62 153 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 154 CONECT 71 70 72 77 155 CONECT 72 71 73 74 156 CONECT 73 72 157 CONECT 74 72 75 76 CONECT 75 74 CONECT 76 74 158 CONECT 77 71 78 79 CONECT 78 77 CONECT 79 77 12 CONECT 80 1 CONECT 81 1 CONECT 82 1 CONECT 83 2 CONECT 84 2 CONECT 85 3 CONECT 86 3 CONECT 87 4 CONECT 88 4 CONECT 89 5 CONECT 90 5 CONECT 91 6 CONECT 92 6 CONECT 93 7 CONECT 94 7 CONECT 95 8 CONECT 96 8 CONECT 97 9 CONECT 98 9 CONECT 99 10 CONECT 100 10 CONECT 101 11 CONECT 102 11 CONECT 103 12 CONECT 104 13 CONECT 105 13 CONECT 106 16 CONECT 107 17 CONECT 108 18 CONECT 109 19 CONECT 110 19 CONECT 111 19 CONECT 112 20 CONECT 113 23 CONECT 114 24 CONECT 115 25 CONECT 116 25 CONECT 117 25 CONECT 118 29 CONECT 119 29 CONECT 120 30 CONECT 121 30 CONECT 122 31 CONECT 123 32 CONECT 124 33 CONECT 125 36 CONECT 126 37 CONECT 127 38 CONECT 128 38 CONECT 129 39 CONECT 130 39 CONECT 131 40 CONECT 132 40 CONECT 133 43 CONECT 134 43 CONECT 135 44 CONECT 136 44 CONECT 137 47 CONECT 138 48 CONECT 139 49 CONECT 140 50 CONECT 141 53 CONECT 142 56 CONECT 143 57 CONECT 144 58 CONECT 145 58 CONECT 146 59 CONECT 147 63 CONECT 148 63 CONECT 149 64 CONECT 150 64 CONECT 151 65 CONECT 152 66 CONECT 153 67 CONECT 154 70 CONECT 155 71 CONECT 156 72 CONECT 157 73 CONECT 158 76 MASTER 0 0 0 0 0 0 0 0 158 0 320 0 END SMILES for NP0005165 (Plusbacin A1)[H]OC(=O)[C@@]([H])(O[H])[C@@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]3([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(OC1=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])O[H])C([H])([H])C([H])([H])[C@]2([H])O[H] INCHI for NP0005165 (Plusbacin A1)InChI=1S/C48H79N11O20/c1-4-5-6-7-8-9-10-11-12-14-25-21-30(64)55-31(24(3)61)39(68)52-23(2)43(72)58-19-16-28(62)34(58)41(70)53-26(15-13-18-51-48(49)50)38(67)56-32(36(65)45(74)75)40(69)54-27(22-60)44(73)59-20-17-29(63)35(59)42(71)57-33(47(78)79-25)37(66)46(76)77/h23-29,31-37,60-63,65-66H,4-22H2,1-3H3,(H,52,68)(H,53,70)(H,54,69)(H,55,64)(H,56,67)(H,57,71)(H,74,75)(H,76,77)(H4,49,50,51)/t23-,24+,25+,26+,27+,28+,29+,31-,32-,33-,34-,35+,36-,37+/m1/s1 3D Structure for NP0005165 (Plusbacin A1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C48H79N11O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1130.2170 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1129.55028 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-[(3S,6R,9S,12R,13S,18R,21R,25S,28R,31S,32S)-28-[(S)-carboxy(hydroxy)methyl]-9-{3-[(diaminomethylidene)amino]propyl}-13,32-dihydroxy-21-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-undecyl-26-oxa-1,4,7,10,16,19,22,29-octaazatricyclo[29.3.0.0^{12,16}]tetratriacontan-6-yl]-2-hydroxyacetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (R)-[(3S,6R,9S,12R,13S,18R,21R,25S,28R,31S,32S)-28-[(S)-carboxy(hydroxy)methyl]-9-{3-[(diaminomethylidene)amino]propyl}-13,32-dihydroxy-21-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-undecyl-26-oxa-1,4,7,10,16,19,22,29-octaazatricyclo[29.3.0.0^{12,16}]tetratriacontan-6-yl](hydroxy)acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCC1CC(=O)NC(C(C)O)C(=O)NC(C)C(=O)N2CCC(O)C2C(=O)NC(CCCN=C(N)N)C(=O)NC(C(O)C(O)=O)C(=O)NC(CO)C(=O)N2CCC(O)C2C(=O)NC(C(O)C(O)=O)C(=O)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H79N11O20/c1-4-5-6-7-8-9-10-11-12-14-25-21-30(64)55-31(24(3)61)39(68)52-23(2)43(72)58-19-16-28(62)34(58)41(70)53-26(15-13-18-51-48(49)50)38(67)56-32(36(65)45(74)75)40(69)54-27(22-60)44(73)59-20-17-29(63)35(59)42(71)57-33(47(78)79-25)37(66)46(76)77/h23-29,31-37,60-63,65-66H,4-22H2,1-3H3,(H,52,68)(H,53,70)(H,54,69)(H,55,64)(H,56,67)(H,57,71)(H,74,75)(H,76,77)(H4,49,50,51) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AMBMNVMTAJAUOI-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Species Where Detected |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA003524 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00017267 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443952 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584075 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
