Showing NP-Card for Plusbacin A2 (NP0005166)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:29:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:51:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005166 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Plusbacin A2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Plusbacin A2 belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Plusbacin A2 is found in Pseudomonas sp. Based on a literature review very few articles have been published on Plusbacin A2. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0005166 (Plusbacin A2)
Mrv1652307012118013D
161163 0 0 0 0 999 V2000
12.3674 -1.7998 1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6721 -1.3942 -0.2468 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7410 -1.3472 -1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0980 -0.0106 -0.0938 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1002 0.0847 1.0176 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9609 -0.8538 0.7530 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9084 -0.8009 1.8409 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3133 0.5830 1.9793 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6559 1.0605 0.7298 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5242 0.1885 0.2524 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4511 0.1223 1.3140 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2841 -0.7030 0.8971 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5432 -0.1694 -0.3271 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4365 -1.2397 -0.5431 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0439 -2.4788 -1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2817 -2.4268 -1.3964 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3844 -3.6920 -1.1972 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4686 -4.3246 -0.2768 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3013 -5.0409 0.7703 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1946 -4.1489 1.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1042 -5.9933 0.1195 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3923 -5.3298 -0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0066 -5.6671 -2.1429 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5625 -5.8969 -0.4774 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6690 -5.1868 0.1601 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4788 -5.4894 1.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9797 -5.6985 -0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4014 -6.7821 0.2342 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8221 -5.1636 -1.2888 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4320 -5.6896 -2.5336 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8759 -4.6120 -3.4803 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7832 -3.3399 -2.6168 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4608 -2.9324 -2.4835 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3787 -3.8115 -1.3426 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1585 -3.0294 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0877 -3.7549 0.9319 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0194 -1.6329 -0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9370 -0.5922 -0.3824 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2662 -1.0805 -0.8580 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0509 -1.8952 0.1048 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3959 -1.2017 1.3783 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1525 -2.1642 2.1860 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3834 -2.3593 1.8621 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1315 -3.2931 2.6387 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.0100 -1.7006 0.7918 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3472 0.3149 -1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7408 0.0898 -2.5957 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4429 1.3523 -1.2130 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5406 2.5014 -0.3112 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7099 3.3895 -0.6955 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5882 3.8470 -1.9990 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0303 2.7964 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2642 2.4203 0.7950 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9790 2.6655 -1.3880 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3279 3.3397 -0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1688 3.7528 -1.6805 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3755 3.7361 0.4654 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3798 4.6627 1.5385 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7522 4.9984 2.0666 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4551 3.9399 2.5672 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7255 5.9636 1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9490 6.9246 2.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9229 6.2226 0.0731 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1136 7.2455 -0.9799 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2722 7.7319 -1.2296 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2259 6.7194 -0.7053 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8679 7.1730 0.4729 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3036 5.5458 -0.3159 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9998 4.8618 0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6704 5.0780 1.9599 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0392 3.9603 0.5181 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1990 3.3256 -0.7660 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6806 3.1195 -1.0014 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8398 2.4958 -2.2151 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2676 4.5018 -1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7414 4.9087 -2.2593 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3014 5.3848 -0.1069 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4201 2.0619 -0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3616 2.1394 -1.4762 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8391 1.0052 -0.0266 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6719 -2.4619 1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3273 -2.3184 0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6170 -0.8766 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8766 -2.0785 -0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3193 -0.4266 -1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2288 -1.3063 -2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3213 -2.2766 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6878 0.2961 -1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9710 0.6799 0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5419 -0.2010 1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7291 1.1346 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3806 -1.9021 0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5241 -0.6895 -0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1100 -1.5026 1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3815 -1.0591 2.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5757 0.5537 2.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0924 1.3078 2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4598 1.1471 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3205 2.1095 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1303 0.6108 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9435 -0.8467 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1655 1.1393 1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8841 -0.3668 2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5979 -1.7394 0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5284 -0.6357 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2143 -0.1332 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6973 -0.8302 -1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9135 -1.3829 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5678 -4.2413 -2.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1981 -3.5939 0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5838 -5.5189 1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3269 -4.6324 2.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 -3.1602 1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2256 -4.0824 1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4027 -6.7046 0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6860 -6.9318 -0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5313 -4.1142 0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1131 -4.6221 2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8284 -6.3413 1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4967 -5.7708 2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1315 -6.6879 -2.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5083 -5.5716 -2.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8793 -4.8897 -3.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6347 -4.4888 -4.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4347 -2.5810 -3.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2037 -2.4839 -3.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4881 -3.9335 -1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1099 -1.2924 0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1251 -0.0224 0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2307 -1.6128 -1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8756 -0.1543 -1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0288 -2.1424 -0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6100 -2.8792 0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0671 -0.3416 1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4741 -0.8833 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5585 -2.9725 3.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2624 -4.2920 2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1045 -0.6394 0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4016 -2.1661 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5447 1.3406 -1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6708 2.0585 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6722 4.3201 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4248 3.6512 -2.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9379 2.4353 -1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4044 3.2495 0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8439 4.1852 2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2668 5.6119 1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6335 5.7221 2.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3567 4.2487 2.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5979 6.8185 -1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7090 8.0975 -0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4133 7.7936 -2.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4546 8.7559 -0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0027 6.3901 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4075 7.9399 0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1638 4.9606 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7554 3.7041 1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8760 3.9977 -1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1968 2.6970 -0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7949 3.1733 -2.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6832 5.1651 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 1 0 0 0 0
2 4 1 0 0 0 0
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55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
58 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 2 0 0 0 0
75 77 1 0 0 0 0
72 78 1 0 0 0 0
78 79 2 0 0 0 0
78 80 1 0 0 0 0
80 13 1 0 0 0 0
34 29 1 0 0 0 0
68 63 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
2 84 1 6 0 0 0
3 85 1 0 0 0 0
3 86 1 0 0 0 0
3 87 1 0 0 0 0
4 88 1 0 0 0 0
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5 91 1 0 0 0 0
6 92 1 0 0 0 0
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77161 1 0 0 0 0
M END
3D MOL for NP0005166 (Plusbacin A2)
RDKit 3D
161163 0 0 0 0 0 0 0 0999 V2000
12.3674 -1.7998 1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6721 -1.3942 -0.2468 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7410 -1.3472 -1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0980 -0.0106 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1002 0.0847 1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9609 -0.8538 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9084 -0.8009 1.8409 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3133 0.5830 1.9793 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6559 1.0605 0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5242 0.1885 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4511 0.1223 1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2841 -0.7030 0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5432 -0.1694 -0.3271 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4365 -1.2397 -0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0439 -2.4788 -1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2817 -2.4268 -1.3964 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3844 -3.6920 -1.1972 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4686 -4.3246 -0.2768 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3013 -5.0409 0.7703 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1946 -4.1489 1.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1042 -5.9933 0.1195 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3923 -5.3298 -0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0066 -5.6671 -2.1429 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5625 -5.8969 -0.4774 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6690 -5.1868 0.1601 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4788 -5.4894 1.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9797 -5.6985 -0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4014 -6.7821 0.2342 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8221 -5.1636 -1.2888 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4320 -5.6896 -2.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8759 -4.6120 -3.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7832 -3.3399 -2.6168 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.3787 -3.8115 -1.3426 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1585 -3.0294 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0877 -3.7549 0.9319 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9370 -0.5922 -0.3824 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2662 -1.0805 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0509 -1.8952 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3959 -1.2017 1.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1525 -2.1642 2.1860 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3834 -2.3593 1.8621 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1315 -3.2931 2.6387 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.0100 -1.7006 0.7918 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3472 0.3149 -1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7408 0.0898 -2.5957 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4429 1.3523 -1.2130 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5406 2.5014 -0.3112 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7099 3.3895 -0.6955 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5882 3.8470 -1.9990 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0303 2.7964 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2642 2.4203 0.7950 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9790 2.6655 -1.3880 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3279 3.3397 -0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1688 3.7528 -1.6805 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3755 3.7361 0.4654 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3798 4.6627 1.5385 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7522 4.9984 2.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4551 3.9399 2.5672 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7255 5.9636 1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9490 6.9246 2.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9229 6.2226 0.0731 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1136 7.2455 -0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2722 7.7319 -1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2259 6.7194 -0.7053 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8679 7.1730 0.4729 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3036 5.5458 -0.3159 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9998 4.8618 0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6704 5.0780 1.9599 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0392 3.9603 0.5181 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1990 3.3256 -0.7660 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6806 3.1195 -1.0014 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8398 2.4958 -2.2151 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2676 4.5018 -1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7414 4.9087 -2.2593 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3014 5.3848 -0.1069 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4201 2.0619 -0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3616 2.1394 -1.4762 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8391 1.0052 -0.0266 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6719 -2.4619 1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3273 -2.3184 0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6170 -0.8766 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8766 -2.0785 -0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3193 -0.4266 -1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2288 -1.3063 -2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3213 -2.2766 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6878 0.2961 -1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9710 0.6799 0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5419 -0.2010 1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7291 1.1346 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3806 -1.9021 0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5241 -0.6895 -0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1100 -1.5026 1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3815 -1.0591 2.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5757 0.5537 2.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0924 1.3078 2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4598 1.1471 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3205 2.1095 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1303 0.6108 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9435 -0.8467 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1655 1.1393 1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8841 -0.3668 2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5979 -1.7394 0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5284 -0.6357 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2143 -0.1332 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6973 -0.8302 -1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9135 -1.3829 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5678 -4.2413 -2.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1981 -3.5939 0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5838 -5.5189 1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3269 -4.6324 2.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 -3.1602 1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2256 -4.0824 1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4027 -6.7046 0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6860 -6.9318 -0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5313 -4.1142 0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1131 -4.6221 2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8284 -6.3413 1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4967 -5.7708 2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1315 -6.6879 -2.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5083 -5.5716 -2.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8793 -4.8897 -3.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6347 -4.4888 -4.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4347 -2.5810 -3.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2037 -2.4839 -3.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4881 -3.9335 -1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1099 -1.2924 0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1251 -0.0224 0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2307 -1.6128 -1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8756 -0.1543 -1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0288 -2.1424 -0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6100 -2.8792 0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0671 -0.3416 1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4741 -0.8833 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5585 -2.9725 3.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2624 -4.2920 2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1045 -0.6394 0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4016 -2.1661 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5447 1.3406 -1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6708 2.0585 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6722 4.3201 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4248 3.6512 -2.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9379 2.4353 -1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4044 3.2495 0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8439 4.1852 2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2668 5.6119 1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6335 5.7221 2.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3567 4.2487 2.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5979 6.8185 -1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7090 8.0975 -0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4133 7.7936 -2.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4546 8.7559 -0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0027 6.3901 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4075 7.9399 0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1638 4.9606 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7554 3.7041 1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8760 3.9977 -1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1968 2.6970 -0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7949 3.1733 -2.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6832 5.1651 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
18 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 2 3
43 44 1 0
43 45 1 0
38 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
50 52 1 0
52 53 2 0
52 54 1 0
49 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
58 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
69 70 2 0
69 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
73 75 1 0
75 76 2 0
75 77 1 0
72 78 1 0
78 79 2 0
78 80 1 0
80 13 1 0
34 29 1 0
68 63 1 0
1 81 1 0
1 82 1 0
1 83 1 0
2 84 1 6
3 85 1 0
3 86 1 0
3 87 1 0
4 88 1 0
4 89 1 0
5 90 1 0
5 91 1 0
6 92 1 0
6 93 1 0
7 94 1 0
7 95 1 0
8 96 1 0
8 97 1 0
9 98 1 0
9 99 1 0
10100 1 0
10101 1 0
11102 1 0
11103 1 0
12104 1 0
12105 1 0
13106 1 6
14107 1 0
14108 1 0
17109 1 0
18110 1 1
19111 1 1
20112 1 0
20113 1 0
20114 1 0
21115 1 0
24116 1 0
25117 1 1
26118 1 0
26119 1 0
26120 1 0
30121 1 0
30122 1 0
31123 1 0
31124 1 0
32125 1 6
33126 1 0
34127 1 6
37128 1 0
38129 1 1
39130 1 0
39131 1 0
40132 1 0
40133 1 0
41134 1 0
41135 1 0
44136 1 0
44137 1 0
45138 1 0
45139 1 0
48140 1 0
49141 1 1
50142 1 1
51143 1 0
54144 1 0
57145 1 0
58146 1 1
59147 1 0
59148 1 0
60149 1 0
64150 1 0
64151 1 0
65152 1 0
65153 1 0
66154 1 6
67155 1 0
68156 1 6
71157 1 0
72158 1 6
73159 1 1
74160 1 0
77161 1 0
M END
3D SDF for NP0005166 (Plusbacin A2)
Mrv1652307012118013D
161163 0 0 0 0 999 V2000
12.3674 -1.7998 1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6721 -1.3942 -0.2468 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7410 -1.3472 -1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0980 -0.0106 -0.0938 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1002 0.0847 1.0176 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9609 -0.8538 0.7530 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9084 -0.8009 1.8409 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3133 0.5830 1.9793 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6559 1.0605 0.7298 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5242 0.1885 0.2524 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4511 0.1223 1.3140 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2841 -0.7030 0.8971 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5432 -0.1694 -0.3271 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4365 -1.2397 -0.5431 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0439 -2.4788 -1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2817 -2.4268 -1.3964 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3844 -3.6920 -1.1972 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4686 -4.3246 -0.2768 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3013 -5.0409 0.7703 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1946 -4.1489 1.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1042 -5.9933 0.1195 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3923 -5.3298 -0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0066 -5.6671 -2.1429 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5625 -5.8969 -0.4774 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6690 -5.1868 0.1601 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4788 -5.4894 1.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9797 -5.6985 -0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4014 -6.7821 0.2342 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8221 -5.1636 -1.2888 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4320 -5.6896 -2.5336 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8759 -4.6120 -3.4803 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7832 -3.3399 -2.6168 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4608 -2.9324 -2.4835 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3787 -3.8115 -1.3426 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1585 -3.0294 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0877 -3.7549 0.9319 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0194 -1.6329 -0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9370 -0.5922 -0.3824 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2662 -1.0805 -0.8580 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0509 -1.8952 0.1048 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3959 -1.2017 1.3783 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1525 -2.1642 2.1860 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3834 -2.3593 1.8621 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1315 -3.2931 2.6387 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.0100 -1.7006 0.7918 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3472 0.3149 -1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7408 0.0898 -2.5957 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4429 1.3523 -1.2130 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5406 2.5014 -0.3112 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7099 3.3895 -0.6955 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5882 3.8470 -1.9990 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0303 2.7964 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2642 2.4203 0.7950 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9790 2.6655 -1.3880 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3279 3.3397 -0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1688 3.7528 -1.6805 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3755 3.7361 0.4654 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3798 4.6627 1.5385 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7522 4.9984 2.0666 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4551 3.9399 2.5672 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7255 5.9636 1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9490 6.9246 2.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9229 6.2226 0.0731 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1136 7.2455 -0.9799 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2722 7.7319 -1.2296 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2259 6.7194 -0.7053 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8679 7.1730 0.4729 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3036 5.5458 -0.3159 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9998 4.8618 0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6704 5.0780 1.9599 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0392 3.9603 0.5181 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1990 3.3256 -0.7660 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6806 3.1195 -1.0014 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8398 2.4958 -2.2151 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2676 4.5018 -1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7414 4.9087 -2.2593 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3014 5.3848 -0.1069 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4201 2.0619 -0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3616 2.1394 -1.4762 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8391 1.0052 -0.0266 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6719 -2.4619 1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3273 -2.3184 0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6170 -0.8766 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8766 -2.0785 -0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3193 -0.4266 -1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2288 -1.3063 -2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3213 -2.2766 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6878 0.2961 -1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9710 0.6799 0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5419 -0.2010 1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7291 1.1346 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3806 -1.9021 0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5241 -0.6895 -0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1100 -1.5026 1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3815 -1.0591 2.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5757 0.5537 2.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0924 1.3078 2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4598 1.1471 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3205 2.1095 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1303 0.6108 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9435 -0.8467 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1655 1.1393 1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8841 -0.3668 2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5979 -1.7394 0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5284 -0.6357 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2143 -0.1332 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6973 -0.8302 -1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9135 -1.3829 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5678 -4.2413 -2.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1981 -3.5939 0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5838 -5.5189 1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3269 -4.6324 2.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 -3.1602 1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2256 -4.0824 1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4027 -6.7046 0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6860 -6.9318 -0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4967 -5.7708 2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1315 -6.6879 -2.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6347 -4.4888 -4.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4347 -2.5810 -3.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2037 -2.4839 -3.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4881 -3.9335 -1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1099 -1.2924 0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1251 -0.0224 0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2307 -1.6128 -1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8756 -0.1543 -1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0288 -2.1424 -0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6100 -2.8792 0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0671 -0.3416 1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4741 -0.8833 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5585 -2.9725 3.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2624 -4.2920 2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1045 -0.6394 0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4016 -2.1661 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5447 1.3406 -1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6722 4.3201 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4248 3.6512 -2.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9379 2.4353 -1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4044 3.2495 0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8439 4.1852 2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2668 5.6119 1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6335 5.7221 2.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3567 4.2487 2.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5979 6.8185 -1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7090 8.0975 -0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4133 7.7936 -2.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4546 8.7559 -0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0027 6.3901 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4075 7.9399 0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1638 4.9606 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7554 3.7041 1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8760 3.9977 -1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1968 2.6970 -0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7949 3.1733 -2.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6832 5.1651 0.8007 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
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6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
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13 14 1 0 0 0 0
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34 35 1 0 0 0 0
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42 43 2 3 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
38 46 1 0 0 0 0
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48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 2 0 0 0 0
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49 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
58 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
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71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 2 0 0 0 0
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72 78 1 0 0 0 0
78 79 2 0 0 0 0
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80 13 1 0 0 0 0
34 29 1 0 0 0 0
68 63 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
2 84 1 6 0 0 0
3 85 1 0 0 0 0
3 86 1 0 0 0 0
3 87 1 0 0 0 0
4 88 1 0 0 0 0
4 89 1 0 0 0 0
5 90 1 0 0 0 0
5 91 1 0 0 0 0
6 92 1 0 0 0 0
6 93 1 0 0 0 0
7 94 1 0 0 0 0
7 95 1 0 0 0 0
8 96 1 0 0 0 0
8 97 1 0 0 0 0
9 98 1 0 0 0 0
9 99 1 0 0 0 0
10100 1 0 0 0 0
10101 1 0 0 0 0
11102 1 0 0 0 0
11103 1 0 0 0 0
12104 1 0 0 0 0
12105 1 0 0 0 0
13106 1 6 0 0 0
14107 1 0 0 0 0
14108 1 0 0 0 0
17109 1 0 0 0 0
18110 1 1 0 0 0
19111 1 1 0 0 0
20112 1 0 0 0 0
20113 1 0 0 0 0
20114 1 0 0 0 0
21115 1 0 0 0 0
24116 1 0 0 0 0
25117 1 1 0 0 0
26118 1 0 0 0 0
26119 1 0 0 0 0
26120 1 0 0 0 0
30121 1 0 0 0 0
30122 1 0 0 0 0
31123 1 0 0 0 0
31124 1 0 0 0 0
32125 1 6 0 0 0
33126 1 0 0 0 0
34127 1 6 0 0 0
37128 1 0 0 0 0
38129 1 1 0 0 0
39130 1 0 0 0 0
39131 1 0 0 0 0
40132 1 0 0 0 0
40133 1 0 0 0 0
41134 1 0 0 0 0
41135 1 0 0 0 0
44136 1 0 0 0 0
44137 1 0 0 0 0
45138 1 0 0 0 0
45139 1 0 0 0 0
48140 1 0 0 0 0
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50142 1 1 0 0 0
51143 1 0 0 0 0
54144 1 0 0 0 0
57145 1 0 0 0 0
58146 1 1 0 0 0
59147 1 0 0 0 0
59148 1 0 0 0 0
60149 1 0 0 0 0
64150 1 0 0 0 0
64151 1 0 0 0 0
65152 1 0 0 0 0
65153 1 0 0 0 0
66154 1 6 0 0 0
67155 1 0 0 0 0
68156 1 6 0 0 0
71157 1 0 0 0 0
72158 1 6 0 0 0
73159 1 1 0 0 0
74160 1 0 0 0 0
77161 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005166
> <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])(C([H])([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/C49H81N11O20/c1-23(2)13-10-8-6-5-7-9-11-14-26-21-31(65)56-32(25(4)62)40(69)53-24(3)44(73)59-19-16-29(63)35(59)42(71)54-27(15-12-18-52-49(50)51)39(68)57-33(37(66)46(75)76)41(70)55-28(22-61)45(74)60-20-17-30(64)36(60)43(72)58-34(48(79)80-26)38(67)47(77)78/h23-30,32-38,61-64,66-67H,5-22H2,1-4H3,(H,53,69)(H,54,71)(H,55,70)(H,56,65)(H,57,68)(H,58,72)(H,75,76)(H,77,78)(H4,50,51,52)/t24-,25+,26+,27-,28-,29+,30-,32-,33-,34+,35-,36+,37-,38-/m1/s1
> <INCHI_KEY>
KDBXJRLNARFRRV-UHFFFAOYSA-N
> <FORMULA>
C49H81N11O20
> <MOLECULAR_WEIGHT>
1144.244
> <EXACT_MASS>
1143.565934052
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
161
> <JCHEM_AVERAGE_POLARIZABILITY>
116.36690481033538
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-[(3R,6R,9R,12R,13S,18R,21R,25S,28S,31S,32R)-28-[(R)-carboxy(hydroxy)methyl]-9-{3-[(diaminomethylidene)amino]propyl}-13,32-dihydroxy-21-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-25-(10-methylundecyl)-2,5,8,11,17,20,23,27,30-nonaoxo-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>
-0.78
> <JCHEM_LOGP>
-8.217081214391227
> <ALOGPS_LOGS>
-3.66
> <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>
272.23310000000015
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.48e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(R)-[(3R,6R,9R,12R,13S,18R,21R,25S,28S,31S,32R)-28-[(R)-carboxy(hydroxy)methyl]-9-{3-[(diaminomethylidene)amino]propyl}-13,32-dihydroxy-21-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-25-(10-methylundecyl)-2,5,8,11,17,20,23,27,30-nonaoxo-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 NP0005166 (Plusbacin A2)
RDKit 3D
161163 0 0 0 0 0 0 0 0999 V2000
12.3674 -1.7998 1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6721 -1.3942 -0.2468 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7410 -1.3472 -1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0980 -0.0106 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1002 0.0847 1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9609 -0.8538 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9084 -0.8009 1.8409 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3133 0.5830 1.9793 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6559 1.0605 0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5242 0.1885 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4511 0.1223 1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2841 -0.7030 0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5432 -0.1694 -0.3271 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4365 -1.2397 -0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0439 -2.4788 -1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2817 -2.4268 -1.3964 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3844 -3.6920 -1.1972 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4686 -4.3246 -0.2768 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3013 -5.0409 0.7703 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1946 -4.1489 1.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1042 -5.9933 0.1195 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3923 -5.3298 -0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0066 -5.6671 -2.1429 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5625 -5.8969 -0.4774 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6690 -5.1868 0.1601 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4788 -5.4894 1.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9797 -5.6985 -0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4014 -6.7821 0.2342 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8221 -5.1636 -1.2888 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4320 -5.6896 -2.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8759 -4.6120 -3.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7832 -3.3399 -2.6168 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.1585 -3.0294 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0877 -3.7549 0.9319 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0194 -1.6329 -0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9370 -0.5922 -0.3824 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2662 -1.0805 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0509 -1.8952 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3959 -1.2017 1.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1525 -2.1642 2.1860 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3834 -2.3593 1.8621 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1315 -3.2931 2.6387 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.0100 -1.7006 0.7918 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3472 0.3149 -1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7408 0.0898 -2.5957 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4429 1.3523 -1.2130 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5406 2.5014 -0.3112 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7099 3.3895 -0.6955 C 0 0 1 0 0 0 0 0 0 0 0 0
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-7.0303 2.7964 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2642 2.4203 0.7950 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9790 2.6655 -1.3880 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3279 3.3397 -0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1688 3.7528 -1.6805 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3755 3.7361 0.4654 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3798 4.6627 1.5385 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7522 4.9984 2.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4551 3.9399 2.5672 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7255 5.9636 1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9490 6.9246 2.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9229 6.2226 0.0731 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1136 7.2455 -0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2722 7.7319 -1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2259 6.7194 -0.7053 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8679 7.1730 0.4729 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3036 5.5458 -0.3159 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9998 4.8618 0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6704 5.0780 1.9599 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0392 3.9603 0.5181 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1990 3.3256 -0.7660 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6806 3.1195 -1.0014 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8398 2.4958 -2.2151 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2676 4.5018 -1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7414 4.9087 -2.2593 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3014 5.3848 -0.1069 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4201 2.0619 -0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3616 2.1394 -1.4762 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8391 1.0052 -0.0266 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6719 -2.4619 1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3273 -2.3184 0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6170 -0.8766 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8766 -2.0785 -0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3193 -0.4266 -1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2288 -1.3063 -2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3213 -2.2766 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6878 0.2961 -1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9710 0.6799 0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5419 -0.2010 1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7291 1.1346 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3806 -1.9021 0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5241 -0.6895 -0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1100 -1.5026 1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3815 -1.0591 2.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5757 0.5537 2.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0924 1.3078 2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4598 1.1471 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3205 2.1095 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1303 0.6108 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9435 -0.8467 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1655 1.1393 1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8841 -0.3668 2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5979 -1.7394 0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5284 -0.6357 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2143 -0.1332 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6973 -0.8302 -1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9135 -1.3829 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5678 -4.2413 -2.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1981 -3.5939 0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5838 -5.5189 1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3269 -4.6324 2.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 -3.1602 1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2256 -4.0824 1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4027 -6.7046 0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6860 -6.9318 -0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5313 -4.1142 0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1131 -4.6221 2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8284 -6.3413 1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4967 -5.7708 2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1315 -6.6879 -2.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5083 -5.5716 -2.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8793 -4.8897 -3.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6347 -4.4888 -4.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4347 -2.5810 -3.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2037 -2.4839 -3.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4881 -3.9335 -1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1099 -1.2924 0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1251 -0.0224 0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2307 -1.6128 -1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8756 -0.1543 -1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0288 -2.1424 -0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6100 -2.8792 0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0671 -0.3416 1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4741 -0.8833 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5585 -2.9725 3.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2624 -4.2920 2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1045 -0.6394 0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4016 -2.1661 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5447 1.3406 -1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4248 3.6512 -2.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4044 3.2495 0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8439 4.1852 2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2668 5.6119 1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6335 5.7221 2.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5979 6.8185 -1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7090 8.0975 -0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4133 7.7936 -2.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4546 8.7559 -0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0027 6.3901 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4075 7.9399 0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1638 4.9606 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7554 3.7041 1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8760 3.9977 -1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1968 2.6970 -0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7949 3.1733 -2.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6832 5.1651 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
18 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 2 3
43 44 1 0
43 45 1 0
38 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
50 52 1 0
52 53 2 0
52 54 1 0
49 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
58 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
69 70 2 0
69 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
73 75 1 0
75 76 2 0
75 77 1 0
72 78 1 0
78 79 2 0
78 80 1 0
80 13 1 0
34 29 1 0
68 63 1 0
1 81 1 0
1 82 1 0
1 83 1 0
2 84 1 6
3 85 1 0
3 86 1 0
3 87 1 0
4 88 1 0
4 89 1 0
5 90 1 0
5 91 1 0
6 92 1 0
6 93 1 0
7 94 1 0
7 95 1 0
8 96 1 0
8 97 1 0
9 98 1 0
9 99 1 0
10100 1 0
10101 1 0
11102 1 0
11103 1 0
12104 1 0
12105 1 0
13106 1 6
14107 1 0
14108 1 0
17109 1 0
18110 1 1
19111 1 1
20112 1 0
20113 1 0
20114 1 0
21115 1 0
24116 1 0
25117 1 1
26118 1 0
26119 1 0
26120 1 0
30121 1 0
30122 1 0
31123 1 0
31124 1 0
32125 1 6
33126 1 0
34127 1 6
37128 1 0
38129 1 1
39130 1 0
39131 1 0
40132 1 0
40133 1 0
41134 1 0
41135 1 0
44136 1 0
44137 1 0
45138 1 0
45139 1 0
48140 1 0
49141 1 1
50142 1 1
51143 1 0
54144 1 0
57145 1 0
58146 1 1
59147 1 0
59148 1 0
60149 1 0
64150 1 0
64151 1 0
65152 1 0
65153 1 0
66154 1 6
67155 1 0
68156 1 6
71157 1 0
72158 1 6
73159 1 1
74160 1 0
77161 1 0
M END
PDB for NP0005166 (Plusbacin A2)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 12.367 -1.800 1.038 0.00 0.00 C+0 HETATM 2 C UNK 0 11.672 -1.394 -0.247 0.00 0.00 C+0 HETATM 3 C UNK 0 12.741 -1.347 -1.335 0.00 0.00 C+0 HETATM 4 C UNK 0 11.098 -0.011 -0.094 0.00 0.00 C+0 HETATM 5 C UNK 0 10.100 0.085 1.018 0.00 0.00 C+0 HETATM 6 C UNK 0 8.961 -0.854 0.753 0.00 0.00 C+0 HETATM 7 C UNK 0 7.908 -0.801 1.841 0.00 0.00 C+0 HETATM 8 C UNK 0 7.313 0.583 1.979 0.00 0.00 C+0 HETATM 9 C UNK 0 6.656 1.061 0.730 0.00 0.00 C+0 HETATM 10 C UNK 0 5.524 0.189 0.252 0.00 0.00 C+0 HETATM 11 C UNK 0 4.451 0.122 1.314 0.00 0.00 C+0 HETATM 12 C UNK 0 3.284 -0.703 0.897 0.00 0.00 C+0 HETATM 13 C UNK 0 2.543 -0.169 -0.327 0.00 0.00 C+0 HETATM 14 C UNK 0 1.437 -1.240 -0.543 0.00 0.00 C+0 HETATM 15 C UNK 0 2.044 -2.479 -1.056 0.00 0.00 C+0 HETATM 16 O UNK 0 3.282 -2.427 -1.396 0.00 0.00 O+0 HETATM 17 N UNK 0 1.384 -3.692 -1.197 0.00 0.00 N+0 HETATM 18 C UNK 0 0.469 -4.325 -0.277 0.00 0.00 C+0 HETATM 19 C UNK 0 1.301 -5.041 0.770 0.00 0.00 C+0 HETATM 20 C UNK 0 2.195 -4.149 1.558 0.00 0.00 C+0 HETATM 21 O UNK 0 2.104 -5.993 0.120 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.392 -5.330 -0.989 0.00 0.00 C+0 HETATM 23 O UNK 0 0.007 -5.667 -2.143 0.00 0.00 O+0 HETATM 24 N UNK 0 -1.563 -5.897 -0.477 0.00 0.00 N+0 HETATM 25 C UNK 0 -2.669 -5.187 0.160 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.479 -5.489 1.657 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.980 -5.699 -0.317 0.00 0.00 C+0 HETATM 28 O UNK 0 -4.401 -6.782 0.234 0.00 0.00 O+0 HETATM 29 N UNK 0 -4.822 -5.164 -1.289 0.00 0.00 N+0 HETATM 30 C UNK 0 -5.432 -5.690 -2.534 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.876 -4.612 -3.480 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.783 -3.340 -2.617 0.00 0.00 C+0 HETATM 33 O UNK 0 -3.461 -2.932 -2.483 0.00 0.00 O+0 HETATM 34 C UNK 0 -5.379 -3.812 -1.343 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.159 -3.029 -0.140 0.00 0.00 C+0 HETATM 36 O UNK 0 -5.088 -3.755 0.932 0.00 0.00 O+0 HETATM 37 N UNK 0 -5.019 -1.633 -0.011 0.00 0.00 N+0 HETATM 38 C UNK 0 -5.937 -0.592 -0.382 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.266 -1.081 -0.858 0.00 0.00 C+0 HETATM 40 C UNK 0 -8.051 -1.895 0.105 0.00 0.00 C+0 HETATM 41 C UNK 0 -8.396 -1.202 1.378 0.00 0.00 C+0 HETATM 42 N UNK 0 -9.152 -2.164 2.186 0.00 0.00 N+0 HETATM 43 C UNK 0 -10.383 -2.359 1.862 0.00 0.00 C+0 HETATM 44 N UNK 0 -11.132 -3.293 2.639 0.00 0.00 N+0 HETATM 45 N UNK 0 -11.010 -1.701 0.792 0.00 0.00 N+0 HETATM 46 C UNK 0 -5.347 0.315 -1.393 0.00 0.00 C+0 HETATM 47 O UNK 0 -5.741 0.090 -2.596 0.00 0.00 O+0 HETATM 48 N UNK 0 -4.443 1.352 -1.213 0.00 0.00 N+0 HETATM 49 C UNK 0 -4.541 2.501 -0.311 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.710 3.389 -0.696 0.00 0.00 C+0 HETATM 51 O UNK 0 -5.588 3.847 -1.999 0.00 0.00 O+0 HETATM 52 C UNK 0 -7.030 2.796 -0.385 0.00 0.00 C+0 HETATM 53 O UNK 0 -7.264 2.420 0.795 0.00 0.00 O+0 HETATM 54 O UNK 0 -7.979 2.666 -1.388 0.00 0.00 O+0 HETATM 55 C UNK 0 -3.328 3.340 -0.454 0.00 0.00 C+0 HETATM 56 O UNK 0 -3.169 3.753 -1.681 0.00 0.00 O+0 HETATM 57 N UNK 0 -2.376 3.736 0.465 0.00 0.00 N+0 HETATM 58 C UNK 0 -2.380 4.663 1.539 0.00 0.00 C+0 HETATM 59 C UNK 0 -3.752 4.998 2.067 0.00 0.00 C+0 HETATM 60 O UNK 0 -4.455 3.940 2.567 0.00 0.00 O+0 HETATM 61 C UNK 0 -1.726 5.964 1.180 0.00 0.00 C+0 HETATM 62 O UNK 0 -1.949 6.925 2.001 0.00 0.00 O+0 HETATM 63 N UNK 0 -0.923 6.223 0.073 0.00 0.00 N+0 HETATM 64 C UNK 0 -1.114 7.245 -0.980 0.00 0.00 C+0 HETATM 65 C UNK 0 0.272 7.732 -1.230 0.00 0.00 C+0 HETATM 66 C UNK 0 1.226 6.719 -0.705 0.00 0.00 C+0 HETATM 67 O UNK 0 1.868 7.173 0.473 0.00 0.00 O+0 HETATM 68 C UNK 0 0.304 5.546 -0.316 0.00 0.00 C+0 HETATM 69 C UNK 0 1.000 4.862 0.769 0.00 0.00 C+0 HETATM 70 O UNK 0 0.670 5.078 1.960 0.00 0.00 O+0 HETATM 71 N UNK 0 2.039 3.960 0.518 0.00 0.00 N+0 HETATM 72 C UNK 0 2.199 3.326 -0.766 0.00 0.00 C+0 HETATM 73 C UNK 0 3.681 3.119 -1.001 0.00 0.00 C+0 HETATM 74 O UNK 0 3.840 2.496 -2.215 0.00 0.00 O+0 HETATM 75 C UNK 0 4.268 4.502 -1.174 0.00 0.00 C+0 HETATM 76 O UNK 0 4.741 4.909 -2.259 0.00 0.00 O+0 HETATM 77 O UNK 0 4.301 5.385 -0.107 0.00 0.00 O+0 HETATM 78 C UNK 0 1.420 2.062 -0.748 0.00 0.00 C+0 HETATM 79 O UNK 0 0.362 2.139 -1.476 0.00 0.00 O+0 HETATM 80 O UNK 0 1.839 1.005 -0.027 0.00 0.00 O+0 HETATM 81 H UNK 0 11.672 -2.462 1.609 0.00 0.00 H+0 HETATM 82 H UNK 0 13.327 -2.318 0.802 0.00 0.00 H+0 HETATM 83 H UNK 0 12.617 -0.877 1.602 0.00 0.00 H+0 HETATM 84 H UNK 0 10.877 -2.079 -0.558 0.00 0.00 H+0 HETATM 85 H UNK 0 13.319 -0.427 -1.167 0.00 0.00 H+0 HETATM 86 H UNK 0 12.229 -1.306 -2.324 0.00 0.00 H+0 HETATM 87 H UNK 0 13.321 -2.277 -1.272 0.00 0.00 H+0 HETATM 88 H UNK 0 10.688 0.296 -1.065 0.00 0.00 H+0 HETATM 89 H UNK 0 11.971 0.680 0.088 0.00 0.00 H+0 HETATM 90 H UNK 0 10.542 -0.201 1.995 0.00 0.00 H+0 HETATM 91 H UNK 0 9.729 1.135 1.031 0.00 0.00 H+0 HETATM 92 H UNK 0 9.381 -1.902 0.795 0.00 0.00 H+0 HETATM 93 H UNK 0 8.524 -0.690 -0.237 0.00 0.00 H+0 HETATM 94 H UNK 0 7.110 -1.503 1.592 0.00 0.00 H+0 HETATM 95 H UNK 0 8.382 -1.059 2.819 0.00 0.00 H+0 HETATM 96 H UNK 0 6.576 0.554 2.802 0.00 0.00 H+0 HETATM 97 H UNK 0 8.092 1.308 2.321 0.00 0.00 H+0 HETATM 98 H UNK 0 7.460 1.147 -0.051 0.00 0.00 H+0 HETATM 99 H UNK 0 6.321 2.110 0.905 0.00 0.00 H+0 HETATM 100 H UNK 0 5.130 0.611 -0.689 0.00 0.00 H+0 HETATM 101 H UNK 0 5.944 -0.847 0.061 0.00 0.00 H+0 HETATM 102 H UNK 0 4.165 1.139 1.635 0.00 0.00 H+0 HETATM 103 H UNK 0 4.884 -0.367 2.227 0.00 0.00 H+0 HETATM 104 H UNK 0 3.598 -1.739 0.804 0.00 0.00 H+0 HETATM 105 H UNK 0 2.528 -0.636 1.732 0.00 0.00 H+0 HETATM 106 H UNK 0 3.214 -0.133 -1.175 0.00 0.00 H+0 HETATM 107 H UNK 0 0.697 -0.830 -1.253 0.00 0.00 H+0 HETATM 108 H UNK 0 0.914 -1.383 0.418 0.00 0.00 H+0 HETATM 109 H UNK 0 1.568 -4.241 -2.093 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.198 -3.594 0.223 0.00 0.00 H+0 HETATM 111 H UNK 0 0.584 -5.519 1.460 0.00 0.00 H+0 HETATM 112 H UNK 0 2.327 -4.632 2.572 0.00 0.00 H+0 HETATM 113 H UNK 0 1.750 -3.160 1.785 0.00 0.00 H+0 HETATM 114 H UNK 0 3.226 -4.082 1.153 0.00 0.00 H+0 HETATM 115 H UNK 0 2.403 -6.705 0.761 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.686 -6.932 -0.544 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.531 -4.114 0.053 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.113 -4.622 2.210 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.828 -6.341 1.842 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.497 -5.771 2.039 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.131 -6.688 -2.793 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.508 -5.572 -2.410 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.879 -4.890 -3.845 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.635 -4.489 -4.276 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.435 -2.581 -3.080 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.204 -2.484 -3.322 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.488 -3.934 -1.522 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.110 -1.292 0.429 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.125 -0.022 0.564 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.231 -1.613 -1.829 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.876 -0.154 -1.069 0.00 0.00 H+0 HETATM 132 H UNK 0 -9.029 -2.142 -0.409 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.610 -2.879 0.355 0.00 0.00 H+0 HETATM 134 H UNK 0 -9.067 -0.342 1.146 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.474 -0.883 1.904 0.00 0.00 H+0 HETATM 136 H UNK 0 -11.559 -2.973 3.534 0.00 0.00 H+0 HETATM 137 H UNK 0 -11.262 -4.292 2.330 0.00 0.00 H+0 HETATM 138 H UNK 0 -11.104 -0.639 0.819 0.00 0.00 H+0 HETATM 139 H UNK 0 -11.402 -2.166 -0.051 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.545 1.341 -1.797 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.671 2.059 0.689 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.672 4.320 -0.065 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.425 3.651 -2.496 0.00 0.00 H+0 HETATM 144 H UNK 0 -8.938 2.435 -1.136 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.404 3.249 0.329 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.844 4.185 2.414 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.267 5.612 1.305 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.634 5.722 2.941 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.357 4.249 2.804 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.598 6.819 -1.881 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.709 8.098 -0.643 0.00 0.00 H+0 HETATM 152 H UNK 0 0.413 7.794 -2.346 0.00 0.00 H+0 HETATM 153 H UNK 0 0.455 8.756 -0.826 0.00 0.00 H+0 HETATM 154 H UNK 0 2.003 6.390 -1.392 0.00 0.00 H+0 HETATM 155 H UNK 0 2.408 7.940 0.200 0.00 0.00 H+0 HETATM 156 H UNK 0 0.164 4.961 -1.244 0.00 0.00 H+0 HETATM 157 H UNK 0 2.755 3.704 1.263 0.00 0.00 H+0 HETATM 158 H UNK 0 1.876 3.998 -1.601 0.00 0.00 H+0 HETATM 159 H UNK 0 4.197 2.697 -0.151 0.00 0.00 H+0 HETATM 160 H UNK 0 3.795 3.173 -2.960 0.00 0.00 H+0 HETATM 161 H UNK 0 4.683 5.165 0.801 0.00 0.00 H+0 CONECT 1 2 81 82 83 CONECT 2 1 3 4 84 CONECT 3 2 85 86 87 CONECT 4 2 5 88 89 CONECT 5 4 6 90 91 CONECT 6 5 7 92 93 CONECT 7 6 8 94 95 CONECT 8 7 9 96 97 CONECT 9 8 10 98 99 CONECT 10 9 11 100 101 CONECT 11 10 12 102 103 CONECT 12 11 13 104 105 CONECT 13 12 14 80 106 CONECT 14 13 15 107 108 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 109 CONECT 18 17 19 22 110 CONECT 19 18 20 21 111 CONECT 20 19 112 113 114 CONECT 21 19 115 CONECT 22 18 23 24 CONECT 23 22 CONECT 24 22 25 116 CONECT 25 24 26 27 117 CONECT 26 25 118 119 120 CONECT 27 25 28 29 CONECT 28 27 CONECT 29 27 30 34 CONECT 30 29 31 121 122 CONECT 31 30 32 123 124 CONECT 32 31 33 34 125 CONECT 33 32 126 CONECT 34 32 35 29 127 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 128 CONECT 38 37 39 46 129 CONECT 39 38 40 130 131 CONECT 40 39 41 132 133 CONECT 41 40 42 134 135 CONECT 42 41 43 CONECT 43 42 44 45 CONECT 44 43 136 137 CONECT 45 43 138 139 CONECT 46 38 47 48 CONECT 47 46 CONECT 48 46 49 140 CONECT 49 48 50 55 141 CONECT 50 49 51 52 142 CONECT 51 50 143 CONECT 52 50 53 54 CONECT 53 52 CONECT 54 52 144 CONECT 55 49 56 57 CONECT 56 55 CONECT 57 55 58 145 CONECT 58 57 59 61 146 CONECT 59 58 60 147 148 CONECT 60 59 149 CONECT 61 58 62 63 CONECT 62 61 CONECT 63 61 64 68 CONECT 64 63 65 150 151 CONECT 65 64 66 152 153 CONECT 66 65 67 68 154 CONECT 67 66 155 CONECT 68 66 69 63 156 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 157 CONECT 72 71 73 78 158 CONECT 73 72 74 75 159 CONECT 74 73 160 CONECT 75 73 76 77 CONECT 76 75 CONECT 77 75 161 CONECT 78 72 79 80 CONECT 79 78 CONECT 80 78 13 CONECT 81 1 CONECT 82 1 CONECT 83 1 CONECT 84 2 CONECT 85 3 CONECT 86 3 CONECT 87 3 CONECT 88 4 CONECT 89 4 CONECT 90 5 CONECT 91 5 CONECT 92 6 CONECT 93 6 CONECT 94 7 CONECT 95 7 CONECT 96 8 CONECT 97 8 CONECT 98 9 CONECT 99 9 CONECT 100 10 CONECT 101 10 CONECT 102 11 CONECT 103 11 CONECT 104 12 CONECT 105 12 CONECT 106 13 CONECT 107 14 CONECT 108 14 CONECT 109 17 CONECT 110 18 CONECT 111 19 CONECT 112 20 CONECT 113 20 CONECT 114 20 CONECT 115 21 CONECT 116 24 CONECT 117 25 CONECT 118 26 CONECT 119 26 CONECT 120 26 CONECT 121 30 CONECT 122 30 CONECT 123 31 CONECT 124 31 CONECT 125 32 CONECT 126 33 CONECT 127 34 CONECT 128 37 CONECT 129 38 CONECT 130 39 CONECT 131 39 CONECT 132 40 CONECT 133 40 CONECT 134 41 CONECT 135 41 CONECT 136 44 CONECT 137 44 CONECT 138 45 CONECT 139 45 CONECT 140 48 CONECT 141 49 CONECT 142 50 CONECT 143 51 CONECT 144 54 CONECT 145 57 CONECT 146 58 CONECT 147 59 CONECT 148 59 CONECT 149 60 CONECT 150 64 CONECT 151 64 CONECT 152 65 CONECT 153 65 CONECT 154 66 CONECT 155 67 CONECT 156 68 CONECT 157 71 CONECT 158 72 CONECT 159 73 CONECT 160 74 CONECT 161 77 MASTER 0 0 0 0 0 0 0 0 161 0 326 0 END SMILES for NP0005166 (Plusbacin A2)[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])(C([H])([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 NP0005166 (Plusbacin A2)InChI=1S/C49H81N11O20/c1-23(2)13-10-8-6-5-7-9-11-14-26-21-31(65)56-32(25(4)62)40(69)53-24(3)44(73)59-19-16-29(63)35(59)42(71)54-27(15-12-18-52-49(50)51)39(68)57-33(37(66)46(75)76)41(70)55-28(22-61)45(74)60-20-17-30(64)36(60)43(72)58-34(48(79)80-26)38(67)47(77)78/h23-30,32-38,61-64,66-67H,5-22H2,1-4H3,(H,53,69)(H,54,71)(H,55,70)(H,56,65)(H,57,68)(H,58,72)(H,75,76)(H,77,78)(H4,50,51,52)/t24-,25+,26+,27-,28-,29+,30-,32-,33-,34+,35-,36+,37-,38-/m1/s1 3D Structure for NP0005166 (Plusbacin A2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C49H81N11O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1144.2440 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1143.56593 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-[(3R,6R,9R,12R,13S,18R,21R,25S,28S,31S,32R)-28-[(R)-carboxy(hydroxy)methyl]-9-{3-[(diaminomethylidene)amino]propyl}-13,32-dihydroxy-21-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-25-(10-methylundecyl)-2,5,8,11,17,20,23,27,30-nonaoxo-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)-[(3R,6R,9R,12R,13S,18R,21R,25S,28S,31S,32R)-28-[(R)-carboxy(hydroxy)methyl]-9-{3-[(diaminomethylidene)amino]propyl}-13,32-dihydroxy-21-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-25-(10-methylundecyl)-2,5,8,11,17,20,23,27,30-nonaoxo-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 | CC(C)CCCCCCCCCC1CC(=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/C49H81N11O20/c1-23(2)13-10-8-6-5-7-9-11-14-26-21-31(65)56-32(25(4)62)40(69)53-24(3)44(73)59-19-16-29(63)35(59)42(71)54-27(15-12-18-52-49(50)51)39(68)57-33(37(66)46(75)76)41(70)55-28(22-61)45(74)60-20-17-30(64)36(60)43(72)58-34(48(79)80-26)38(67)47(77)78/h23-30,32-38,61-64,66-67H,5-22H2,1-4H3,(H,53,69)(H,54,71)(H,55,70)(H,56,65)(H,57,68)(H,58,72)(H,75,76)(H,77,78)(H4,50,51,52) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KDBXJRLNARFRRV-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic 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 | NPA016251 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00017269 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444335 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 85131944 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
