Showing NP-Card for Cyanopeptolin 1063 (NP0006359)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:23:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:54:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006359 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cyanopeptolin 1063 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cyanopeptolin 1063 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. Cyanopeptolin 1063 is found in Microcystis sp. Based on a literature review very few articles have been published on Cyanopeptolin 1063. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0006359 (Cyanopeptolin 1063)
Mrv1652307012119043D
153156 0 0 0 0 999 V2000
-0.7571 -3.9614 1.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4464 -3.8909 -0.1079 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6633 -3.6497 -0.9368 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2166 -3.6141 -2.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3246 -2.3509 -0.5267 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5314 -2.1245 -1.3404 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8020 -2.6637 -1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3270 -3.2617 -2.0861 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5454 -2.6044 0.1470 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9573 -3.1141 0.1436 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0781 -4.5496 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4258 -5.0219 -1.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4772 -6.3856 -1.7495 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1688 -7.2874 -0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1983 -8.6604 -0.9707 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8118 -6.8344 0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7742 -5.4814 0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3866 -1.3913 0.9628 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9790 -1.5793 2.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7765 -0.2000 0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6291 -0.0437 1.3980 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0070 1.0567 -0.0609 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2035 1.1502 -0.8662 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3160 0.1375 -2.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7311 2.4308 -1.3931 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1600 3.3975 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4785 2.2014 0.6378 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6409 3.2364 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7334 4.1996 -0.6116 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2446 3.0588 0.7516 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5128 3.4000 2.2029 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5211 2.5575 2.8805 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7744 2.2229 2.1070 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7009 3.1973 2.4489 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2749 3.9574 0.2037 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1039 3.4796 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0092 4.0037 -0.2696 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1703 2.3746 -1.4964 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4813 3.0554 -2.8202 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5822 4.0265 -3.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6372 3.6749 -3.9949 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6225 4.5842 -4.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5576 5.8620 -3.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5820 6.7429 -4.1540 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5202 6.2573 -2.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5538 5.3326 -2.6883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9963 1.5662 -1.5088 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3278 0.4883 -0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8101 -0.5950 -1.0741 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1320 0.5441 0.8543 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4356 0.0907 1.3663 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5226 0.9570 1.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5108 2.1408 1.1251 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8371 0.3987 2.0183 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8497 0.8173 3.4279 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9728 0.4393 4.3044 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2664 1.0210 4.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4482 0.3243 4.5109 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5072 2.0617 3.3846 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8953 0.8690 1.1912 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4862 -0.0046 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0396 -1.1735 0.0787 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5767 0.4745 -0.6904 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8937 0.6784 0.0146 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5181 -0.5213 0.6072 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8081 -1.2788 1.6477 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8997 -0.0870 1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7733 -0.4931 -1.7806 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4871 -0.0954 -3.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6944 -1.0962 -4.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0720 1.0264 -3.4341 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0391 -0.4422 1.1763 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5071 -0.0526 2.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8717 -0.4858 0.1744 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3342 -1.2675 -0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1494 -3.0219 1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4230 -4.8377 1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.7553 -6.7377 -2.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9686 -9.3065 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5724 -7.5839 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5009 -5.1451 1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2576 -1.1274 3.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9987 -1.2221 2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9927 -2.6553 2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1860 0.7677 -0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0565 0.7616 -0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7874 0.6054 -2.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8436 -0.7745 -1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2897 -0.1248 -2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6679 2.2723 -2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0498 2.9111 -2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0667 3.9849 -0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5466 2.8168 0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3608 4.0694 -0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9357 2.0000 0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5504 3.2872 2.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7334 4.4897 2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0186 1.6828 3.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8260 3.1584 3.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1501 1.2797 2.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3597 4.1265 2.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3791 4.9947 0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0985 1.8077 -1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4584 3.5788 -2.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5573 2.3182 -3.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7063 2.6571 -4.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4191 4.2673 -4.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5755 7.3428 -4.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5140 7.2668 -2.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2737 5.6201 -2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7267 1.7847 -2.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9639 1.5791 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4963 -0.9103 1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7144 -0.7154 1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8545 0.4578 3.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6983 1.9606 3.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0956 -0.6853 4.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6612 0.6655 5.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3223 0.8324 4.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4133 -0.6965 4.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2543 1.8180 1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2676 1.4205 -1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6005 1.0848 -0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7530 1.5041 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7767 -1.2598 -0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8762 -0.8834 2.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7044 -2.3769 1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4863 -1.3578 2.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5494 -0.9915 1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3922 0.5646 0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8429 0.3974 2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1138 -1.4455 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6715 -2.1348 -3.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7146 -0.9836 -4.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9725 -0.9495 -5.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5883 -1.4145 1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8867 0.9918 2.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2911 -0.0601 3.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3241 -0.6846 2.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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3 4 1 0 0 0 0
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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
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63 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 2 0 0 0 0
50 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
75 5 1 0 0 0 0
17 11 1 0 0 0 0
33 27 1 0 0 0 0
46 40 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
2 80 1 0 0 0 0
2 81 1 0 0 0 0
3 82 1 6 0 0 0
4 83 1 0 0 0 0
4 84 1 0 0 0 0
4 85 1 0 0 0 0
5 86 1 1 0 0 0
6 87 1 0 0 0 0
9 88 1 1 0 0 0
10 89 1 0 0 0 0
10 90 1 0 0 0 0
12 91 1 0 0 0 0
13 92 1 0 0 0 0
15 93 1 0 0 0 0
16 94 1 0 0 0 0
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73153 1 0 0 0 0
M END
3D MOL for NP0006359 (Cyanopeptolin 1063)
RDKit 3D
153156 0 0 0 0 0 0 0 0999 V2000
-0.7571 -3.9614 1.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4464 -3.8909 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6633 -3.6497 -0.9368 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2166 -3.6141 -2.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3246 -2.3509 -0.5267 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5314 -2.1245 -1.3404 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8020 -2.6637 -1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3270 -3.2617 -2.0861 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5454 -2.6044 0.1470 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9573 -3.1141 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0781 -4.5496 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4258 -5.0219 -1.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4772 -6.3856 -1.7495 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1688 -7.2874 -0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1983 -8.6604 -0.9707 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8118 -6.8344 0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7742 -5.4814 0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3866 -1.3913 0.9628 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9790 -1.5793 2.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7765 -0.2000 0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6291 -0.0437 1.3980 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0070 1.0567 -0.0609 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2035 1.1502 -0.8662 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3160 0.1375 -2.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7311 2.4308 -1.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1600 3.3975 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4785 2.2014 0.6378 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6409 3.2364 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7334 4.1996 -0.6116 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7744 2.2229 2.1070 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.2749 3.9574 0.2037 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1039 3.4796 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5822 4.0265 -3.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6372 3.6749 -3.9949 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6225 4.5842 -4.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5576 5.8620 -3.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5820 6.7429 -4.1540 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5202 6.2573 -2.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5538 5.3326 -2.6883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9963 1.5662 -1.5088 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3278 0.4883 -0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8101 -0.5950 -1.0741 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1320 0.5441 0.8543 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4356 0.0907 1.3663 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5226 0.9570 1.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5108 2.1408 1.1251 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8371 0.3987 2.0183 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8497 0.8173 3.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9728 0.4393 4.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2664 1.0210 4.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4482 0.3243 4.5109 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5072 2.0617 3.3846 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8953 0.8690 1.1912 N 0 0 0 0 0 0 0 0 0 0 0 0
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73153 1 0
M END
3D SDF for NP0006359 (Cyanopeptolin 1063)
Mrv1652307012119043D
153156 0 0 0 0 999 V2000
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23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
22 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
30 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
45 46 2 0 0 0 0
38 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 2 0 0 0 0
54 60 1 0 0 0 0
60 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
65 67 1 0 0 0 0
63 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 2 0 0 0 0
50 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
75 5 1 0 0 0 0
17 11 1 0 0 0 0
33 27 1 0 0 0 0
46 40 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
2 80 1 0 0 0 0
2 81 1 0 0 0 0
3 82 1 6 0 0 0
4 83 1 0 0 0 0
4 84 1 0 0 0 0
4 85 1 0 0 0 0
5 86 1 1 0 0 0
6 87 1 0 0 0 0
9 88 1 1 0 0 0
10 89 1 0 0 0 0
10 90 1 0 0 0 0
12 91 1 0 0 0 0
13 92 1 0 0 0 0
15 93 1 0 0 0 0
16 94 1 0 0 0 0
17 95 1 0 0 0 0
19 96 1 0 0 0 0
19 97 1 0 0 0 0
19 98 1 0 0 0 0
22 99 1 6 0 0 0
23100 1 1 0 0 0
24101 1 0 0 0 0
24102 1 0 0 0 0
24103 1 0 0 0 0
25104 1 0 0 0 0
25105 1 0 0 0 0
26106 1 0 0 0 0
26107 1 0 0 0 0
26108 1 0 0 0 0
30109 1 1 0 0 0
31110 1 0 0 0 0
31111 1 0 0 0 0
32112 1 0 0 0 0
32113 1 0 0 0 0
33114 1 1 0 0 0
34115 1 0 0 0 0
35116 1 0 0 0 0
38117 1 1 0 0 0
39118 1 0 0 0 0
39119 1 0 0 0 0
41120 1 0 0 0 0
42121 1 0 0 0 0
44122 1 0 0 0 0
45123 1 0 0 0 0
46124 1 0 0 0 0
47125 1 0 0 0 0
50126 1 1 0 0 0
51127 1 0 0 0 0
54128 1 1 0 0 0
55129 1 0 0 0 0
55130 1 0 0 0 0
56131 1 0 0 0 0
56132 1 0 0 0 0
58133 1 0 0 0 0
58134 1 0 0 0 0
60135 1 0 0 0 0
63136 1 6 0 0 0
64137 1 0 0 0 0
64138 1 0 0 0 0
65139 1 6 0 0 0
66140 1 0 0 0 0
66141 1 0 0 0 0
66142 1 0 0 0 0
67143 1 0 0 0 0
67144 1 0 0 0 0
67145 1 0 0 0 0
68146 1 0 0 0 0
70147 1 0 0 0 0
70148 1 0 0 0 0
70149 1 0 0 0 0
72150 1 1 0 0 0
73151 1 0 0 0 0
73152 1 0 0 0 0
73153 1 0 0 0 0
M END
> <DATABASE_ID>
NP0006359
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@]([H])(N2C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])([H])[C@@]2([H])O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H77N9O14/c1-10-28(5)43-53(75)76-30(7)44(60-46(68)36(20-22-41(54)66)56-47(69)38(24-27(3)4)55-31(8)63)50(72)58-39(25-32-12-16-34(64)17-13-32)48(70)57-37-21-23-42(67)62(51(37)73)45(29(6)11-2)52(74)61(9)40(49(71)59-43)26-33-14-18-35(65)19-15-33/h12-19,27-30,36-40,42-45,64-65,67H,10-11,20-26H2,1-9H3,(H2,54,66)(H,55,63)(H,56,69)(H,57,70)(H,58,72)(H,59,71)(H,60,68)/t28-,29+,30+,36-,37-,38+,39+,40-,42+,43-,44+,45+/m0/s1
> <INCHI_KEY>
BPRXDBUQWPHHSG-UHFFFAOYSA-N
> <FORMULA>
C53H77N9O14
> <MOLECULAR_WEIGHT>
1064.248
> <EXACT_MASS>
1063.558998195
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
153
> <JCHEM_AVERAGE_POLARIZABILITY>
111.70635235698671
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-[(5S,8S,11R,12R,15R,18S,21R)-2-[(2R)-butan-2-yl]-8-[(2S)-butan-2-yl]-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2R)-2-acetamido-4-methylpentanamido]pentanediamide
> <ALOGPS_LOGP>
2.16
> <JCHEM_LOGP>
0.885721427666664
> <ALOGPS_LOGS>
-4.24
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.797238121171207
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.19988080800009
> <JCHEM_PKA_STRONGEST_BASIC>
-5.958331586759713
> <JCHEM_POLAR_SURFACE_AREA>
345.29999999999995
> <JCHEM_REFRACTIVITY>
273.8985000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.15e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(5S,8S,11R,12R,15R,18S,21R)-2-[(2R)-butan-2-yl]-8-[(2S)-butan-2-yl]-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2R)-2-acetamido-4-methylpentanamido]pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0006359 (Cyanopeptolin 1063)
RDKit 3D
153156 0 0 0 0 0 0 0 0999 V2000
-0.7571 -3.9614 1.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4464 -3.8909 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6633 -3.6497 -0.9368 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2166 -3.6141 -2.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3246 -2.3509 -0.5267 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5314 -2.1245 -1.3404 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8020 -2.6637 -1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3270 -3.2617 -2.0861 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5454 -2.6044 0.1470 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9573 -3.1141 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0781 -4.5496 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4258 -5.0219 -1.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4772 -6.3856 -1.7495 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1688 -7.2874 -0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1983 -8.6604 -0.9707 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8118 -6.8344 0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7742 -5.4814 0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3866 -1.3913 0.9628 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9790 -1.5793 2.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7765 -0.2000 0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6291 -0.0437 1.3980 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0070 1.0567 -0.0609 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2035 1.1502 -0.8662 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3160 0.1375 -2.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7311 2.4308 -1.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1600 3.3975 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4785 2.2014 0.6378 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6409 3.2364 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7334 4.1996 -0.6116 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2446 3.0588 0.7516 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5128 3.4000 2.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5211 2.5575 2.8805 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7744 2.2229 2.1070 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7009 3.1973 2.4489 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2749 3.9574 0.2037 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1039 3.4796 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0092 4.0037 -0.2696 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1703 2.3746 -1.4964 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4813 3.0554 -2.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5822 4.0265 -3.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6372 3.6749 -3.9949 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6225 4.5842 -4.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5576 5.8620 -3.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5820 6.7429 -4.1540 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5202 6.2573 -2.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5538 5.3326 -2.6883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9963 1.5662 -1.5088 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3278 0.4883 -0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8101 -0.5950 -1.0741 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1320 0.5441 0.8543 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4356 0.0907 1.3663 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5226 0.9570 1.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5108 2.1408 1.1251 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8371 0.3987 2.0183 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8497 0.8173 3.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9728 0.4393 4.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2664 1.0210 4.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4482 0.3243 4.5109 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5072 2.0617 3.3846 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8953 0.8690 1.1912 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4862 -0.0046 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0396 -1.1735 0.0787 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5767 0.4745 -0.6904 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8937 0.6784 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5181 -0.5213 0.6072 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8081 -1.2788 1.6477 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8997 -0.0870 1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7733 -0.4931 -1.7806 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4871 -0.0954 -3.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6944 -1.0962 -4.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0720 1.0264 -3.4341 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0391 -0.4422 1.1763 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5071 -0.0526 2.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8717 -0.4858 0.1744 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3342 -1.2675 -0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0168 -1.2131 -2.0298 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2146 -4.1457 1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1494 -3.0219 1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4230 -4.8377 1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0016 -4.8723 -0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3353 -3.1331 -0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3404 -4.5145 -0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9005 -3.0950 -3.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1458 -3.3151 -2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2208 -4.6893 -2.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0130 -3.4486 0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3343 -3.0558 1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6718 -2.4896 -0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.7553 -6.7377 -2.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9686 -9.3065 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5724 -7.5839 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5009 -5.1451 1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2576 -1.1274 3.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9987 -1.2221 2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9927 -2.6553 2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1860 0.7677 -0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0565 0.7616 -0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7874 0.6054 -2.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8436 -0.7745 -1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2897 -0.1248 -2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6679 2.2723 -2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0498 2.9111 -2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0667 3.9849 -0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5466 2.8168 0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3608 4.0694 -0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9357 2.0000 0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5504 3.2872 2.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7334 4.4897 2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0186 1.6828 3.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8260 3.1584 3.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1501 1.2797 2.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3597 4.1265 2.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3791 4.9947 0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0985 1.8077 -1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4584 3.5788 -2.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5573 2.3182 -3.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7063 2.6571 -4.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4191 4.2673 -4.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5755 7.3428 -4.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5140 7.2668 -2.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2737 5.6201 -2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7267 1.7847 -2.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9639 1.5791 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4963 -0.9103 1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7144 -0.7154 1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8545 0.4578 3.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6983 1.9606 3.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0956 -0.6853 4.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6612 0.6655 5.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3223 0.8324 4.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4133 -0.6965 4.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2543 1.8180 1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2676 1.4205 -1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6005 1.0848 -0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7530 1.5041 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7767 -1.2598 -0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8762 -0.8834 2.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7044 -2.3769 1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4863 -1.3578 2.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5494 -0.9915 1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3922 0.5646 0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8429 0.3974 2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1138 -1.4455 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6715 -2.1348 -3.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7146 -0.9836 -4.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9725 -0.9495 -5.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5883 -1.4145 1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8867 0.9918 2.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2911 -0.0601 3.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3241 -0.6846 2.8815 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
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
16 17 2 0
9 18 1 0
18 19 1 0
18 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
23 25 1 0
25 26 1 0
22 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
30 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 2 0
41 42 1 0
42 43 2 0
43 44 1 0
43 45 1 0
45 46 2 0
38 47 1 0
47 48 1 0
48 49 2 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
57 59 2 0
54 60 1 0
60 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
65 67 1 0
63 68 1 0
68 69 1 0
69 70 1 0
69 71 2 0
50 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
75 76 2 0
75 5 1 0
17 11 1 0
33 27 1 0
46 40 1 0
1 77 1 0
1 78 1 0
1 79 1 0
2 80 1 0
2 81 1 0
3 82 1 6
4 83 1 0
4 84 1 0
4 85 1 0
5 86 1 1
6 87 1 0
9 88 1 1
10 89 1 0
10 90 1 0
12 91 1 0
13 92 1 0
15 93 1 0
16 94 1 0
17 95 1 0
19 96 1 0
19 97 1 0
19 98 1 0
22 99 1 6
23100 1 1
24101 1 0
24102 1 0
24103 1 0
25104 1 0
25105 1 0
26106 1 0
26107 1 0
26108 1 0
30109 1 1
31110 1 0
31111 1 0
32112 1 0
32113 1 0
33114 1 1
34115 1 0
35116 1 0
38117 1 1
39118 1 0
39119 1 0
41120 1 0
42121 1 0
44122 1 0
45123 1 0
46124 1 0
47125 1 0
50126 1 1
51127 1 0
54128 1 1
55129 1 0
55130 1 0
56131 1 0
56132 1 0
58133 1 0
58134 1 0
60135 1 0
63136 1 6
64137 1 0
64138 1 0
65139 1 6
66140 1 0
66141 1 0
66142 1 0
67143 1 0
67144 1 0
67145 1 0
68146 1 0
70147 1 0
70148 1 0
70149 1 0
72150 1 1
73151 1 0
73152 1 0
73153 1 0
M END
PDB for NP0006359 (Cyanopeptolin 1063)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 -0.757 -3.961 1.366 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.446 -3.891 -0.108 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.663 -3.650 -0.937 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.217 -3.614 -2.391 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.325 -2.351 -0.527 0.00 0.00 C+0 HETATM 6 N UNK 0 -3.531 -2.124 -1.340 0.00 0.00 N+0 HETATM 7 C UNK 0 -4.802 -2.664 -1.092 0.00 0.00 C+0 HETATM 8 O UNK 0 -5.327 -3.262 -2.086 0.00 0.00 O+0 HETATM 9 C UNK 0 -5.545 -2.604 0.147 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.957 -3.114 0.144 0.00 0.00 C+0 HETATM 11 C UNK 0 -7.078 -4.550 -0.221 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.426 -5.022 -1.458 0.00 0.00 C+0 HETATM 13 C UNK 0 -7.477 -6.386 -1.750 0.00 0.00 C+0 HETATM 14 C UNK 0 -7.169 -7.287 -0.756 0.00 0.00 C+0 HETATM 15 O UNK 0 -7.198 -8.660 -0.971 0.00 0.00 O+0 HETATM 16 C UNK 0 -6.812 -6.834 0.517 0.00 0.00 C+0 HETATM 17 C UNK 0 -6.774 -5.481 0.758 0.00 0.00 C+0 HETATM 18 N UNK 0 -5.387 -1.391 0.963 0.00 0.00 N+0 HETATM 19 C UNK 0 -5.979 -1.579 2.315 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.777 -0.200 0.739 0.00 0.00 C+0 HETATM 21 O UNK 0 -3.629 -0.044 1.398 0.00 0.00 O+0 HETATM 22 C UNK 0 -5.007 1.057 -0.061 0.00 0.00 C+0 HETATM 23 C UNK 0 -6.204 1.150 -0.866 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.316 0.138 -2.020 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.731 2.431 -1.393 0.00 0.00 C+0 HETATM 26 C UNK 0 -7.160 3.397 -0.329 0.00 0.00 C+0 HETATM 27 N UNK 0 -4.479 2.201 0.638 0.00 0.00 N+0 HETATM 28 C UNK 0 -3.641 3.236 0.143 0.00 0.00 C+0 HETATM 29 O UNK 0 -3.733 4.200 -0.612 0.00 0.00 O+0 HETATM 30 C UNK 0 -2.245 3.059 0.752 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.513 3.400 2.203 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.521 2.558 2.881 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.774 2.223 2.107 0.00 0.00 C+0 HETATM 34 O UNK 0 -5.701 3.197 2.449 0.00 0.00 O+0 HETATM 35 N UNK 0 -1.275 3.957 0.204 0.00 0.00 N+0 HETATM 36 C UNK 0 -0.104 3.480 -0.498 0.00 0.00 C+0 HETATM 37 O UNK 0 1.009 4.004 -0.270 0.00 0.00 O+0 HETATM 38 C UNK 0 -0.170 2.375 -1.496 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.481 3.055 -2.820 0.00 0.00 C+0 HETATM 40 C UNK 0 0.582 4.027 -3.178 0.00 0.00 C+0 HETATM 41 C UNK 0 1.637 3.675 -3.995 0.00 0.00 C+0 HETATM 42 C UNK 0 2.623 4.584 -4.310 0.00 0.00 C+0 HETATM 43 C UNK 0 2.558 5.862 -3.805 0.00 0.00 C+0 HETATM 44 O UNK 0 3.582 6.743 -4.154 0.00 0.00 O+0 HETATM 45 C UNK 0 1.520 6.257 -2.985 0.00 0.00 C+0 HETATM 46 C UNK 0 0.554 5.333 -2.688 0.00 0.00 C+0 HETATM 47 N UNK 0 0.996 1.566 -1.509 0.00 0.00 N+0 HETATM 48 C UNK 0 1.328 0.488 -0.656 0.00 0.00 C+0 HETATM 49 O UNK 0 1.810 -0.595 -1.074 0.00 0.00 O+0 HETATM 50 C UNK 0 1.132 0.544 0.854 0.00 0.00 C+0 HETATM 51 N UNK 0 2.436 0.091 1.366 0.00 0.00 N+0 HETATM 52 C UNK 0 3.523 0.957 1.460 0.00 0.00 C+0 HETATM 53 O UNK 0 3.511 2.141 1.125 0.00 0.00 O+0 HETATM 54 C UNK 0 4.837 0.399 2.018 0.00 0.00 C+0 HETATM 55 C UNK 0 4.850 0.817 3.428 0.00 0.00 C+0 HETATM 56 C UNK 0 5.973 0.439 4.304 0.00 0.00 C+0 HETATM 57 C UNK 0 7.266 1.021 4.013 0.00 0.00 C+0 HETATM 58 N UNK 0 8.448 0.324 4.511 0.00 0.00 N+0 HETATM 59 O UNK 0 7.507 2.062 3.385 0.00 0.00 O+0 HETATM 60 N UNK 0 5.895 0.869 1.191 0.00 0.00 N+0 HETATM 61 C UNK 0 6.486 -0.005 0.188 0.00 0.00 C+0 HETATM 62 O UNK 0 6.040 -1.174 0.079 0.00 0.00 O+0 HETATM 63 C UNK 0 7.577 0.475 -0.690 0.00 0.00 C+0 HETATM 64 C UNK 0 8.894 0.678 0.015 0.00 0.00 C+0 HETATM 65 C UNK 0 9.518 -0.521 0.607 0.00 0.00 C+0 HETATM 66 C UNK 0 8.808 -1.279 1.648 0.00 0.00 C+0 HETATM 67 C UNK 0 10.900 -0.087 1.127 0.00 0.00 C+0 HETATM 68 N UNK 0 7.773 -0.493 -1.781 0.00 0.00 N+0 HETATM 69 C UNK 0 7.487 -0.095 -3.100 0.00 0.00 C+0 HETATM 70 C UNK 0 7.694 -1.096 -4.210 0.00 0.00 C+0 HETATM 71 O UNK 0 7.072 1.026 -3.434 0.00 0.00 O+0 HETATM 72 C UNK 0 0.039 -0.442 1.176 0.00 0.00 C+0 HETATM 73 C UNK 0 -0.507 -0.053 2.533 0.00 0.00 C+0 HETATM 74 O UNK 0 -0.872 -0.486 0.174 0.00 0.00 O+0 HETATM 75 C UNK 0 -1.334 -1.268 -0.785 0.00 0.00 C+0 HETATM 76 O UNK 0 -1.017 -1.213 -2.030 0.00 0.00 O+0 HETATM 77 H UNK 0 0.215 -4.146 1.899 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.149 -3.022 1.756 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.423 -4.838 1.587 0.00 0.00 H+0 HETATM 80 H UNK 0 0.002 -4.872 -0.410 0.00 0.00 H+0 HETATM 81 H UNK 0 0.335 -3.133 -0.280 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.340 -4.515 -0.827 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.901 -3.095 -3.059 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.146 -3.315 -2.476 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.221 -4.689 -2.739 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.650 -2.443 0.503 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.371 -1.496 -2.183 0.00 0.00 H+0 HETATM 88 H UNK 0 -5.013 -3.449 0.779 0.00 0.00 H+0 HETATM 89 H UNK 0 -7.334 -3.056 1.209 0.00 0.00 H+0 HETATM 90 H UNK 0 -7.672 -2.490 -0.438 0.00 0.00 H+0 HETATM 91 H UNK 0 -7.699 -4.362 -2.262 0.00 0.00 H+0 HETATM 92 H UNK 0 -7.755 -6.738 -2.737 0.00 0.00 H+0 HETATM 93 H UNK 0 -6.969 -9.306 -0.236 0.00 0.00 H+0 HETATM 94 H UNK 0 -6.572 -7.584 1.283 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.501 -5.145 1.743 0.00 0.00 H+0 HETATM 96 H UNK 0 -5.258 -1.127 3.042 0.00 0.00 H+0 HETATM 97 H UNK 0 -6.999 -1.222 2.391 0.00 0.00 H+0 HETATM 98 H UNK 0 -5.993 -2.655 2.613 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.186 0.768 -0.905 0.00 0.00 H+0 HETATM 100 H UNK 0 -7.056 0.762 -0.141 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.787 0.605 -2.924 0.00 0.00 H+0 HETATM 102 H UNK 0 -6.844 -0.775 -1.740 0.00 0.00 H+0 HETATM 103 H UNK 0 -5.290 -0.125 -2.336 0.00 0.00 H+0 HETATM 104 H UNK 0 -7.668 2.272 -2.022 0.00 0.00 H+0 HETATM 105 H UNK 0 -6.050 2.911 -2.139 0.00 0.00 H+0 HETATM 106 H UNK 0 -8.067 3.985 -0.643 0.00 0.00 H+0 HETATM 107 H UNK 0 -7.547 2.817 0.564 0.00 0.00 H+0 HETATM 108 H UNK 0 -6.361 4.069 -0.058 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.936 2.000 0.625 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.550 3.287 2.762 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.733 4.490 2.242 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.019 1.683 3.337 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.826 3.158 3.806 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.150 1.280 2.478 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.360 4.127 2.321 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.379 4.995 0.290 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.099 1.808 -1.228 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.458 3.579 -2.657 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.557 2.318 -3.630 0.00 0.00 H+0 HETATM 120 H UNK 0 1.706 2.657 -4.424 0.00 0.00 H+0 HETATM 121 H UNK 0 3.419 4.267 -4.945 0.00 0.00 H+0 HETATM 122 H UNK 0 3.575 7.343 -4.955 0.00 0.00 H+0 HETATM 123 H UNK 0 1.514 7.267 -2.615 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.274 5.620 -2.052 0.00 0.00 H+0 HETATM 125 H UNK 0 1.727 1.785 -2.257 0.00 0.00 H+0 HETATM 126 H UNK 0 0.964 1.579 1.149 0.00 0.00 H+0 HETATM 127 H UNK 0 2.496 -0.910 1.652 0.00 0.00 H+0 HETATM 128 H UNK 0 4.714 -0.715 1.912 0.00 0.00 H+0 HETATM 129 H UNK 0 3.854 0.458 3.891 0.00 0.00 H+0 HETATM 130 H UNK 0 4.698 1.961 3.422 0.00 0.00 H+0 HETATM 131 H UNK 0 6.096 -0.685 4.212 0.00 0.00 H+0 HETATM 132 H UNK 0 5.661 0.666 5.370 0.00 0.00 H+0 HETATM 133 H UNK 0 9.322 0.832 4.721 0.00 0.00 H+0 HETATM 134 H UNK 0 8.413 -0.697 4.657 0.00 0.00 H+0 HETATM 135 H UNK 0 6.254 1.818 1.234 0.00 0.00 H+0 HETATM 136 H UNK 0 7.268 1.421 -1.142 0.00 0.00 H+0 HETATM 137 H UNK 0 9.601 1.085 -0.769 0.00 0.00 H+0 HETATM 138 H UNK 0 8.753 1.504 0.749 0.00 0.00 H+0 HETATM 139 H UNK 0 9.777 -1.260 -0.221 0.00 0.00 H+0 HETATM 140 H UNK 0 7.876 -0.883 2.035 0.00 0.00 H+0 HETATM 141 H UNK 0 8.704 -2.377 1.360 0.00 0.00 H+0 HETATM 142 H UNK 0 9.486 -1.358 2.558 0.00 0.00 H+0 HETATM 143 H UNK 0 11.549 -0.992 1.263 0.00 0.00 H+0 HETATM 144 H UNK 0 11.392 0.565 0.390 0.00 0.00 H+0 HETATM 145 H UNK 0 10.843 0.397 2.102 0.00 0.00 H+0 HETATM 146 H UNK 0 8.114 -1.446 -1.585 0.00 0.00 H+0 HETATM 147 H UNK 0 7.672 -2.135 -3.783 0.00 0.00 H+0 HETATM 148 H UNK 0 8.715 -0.984 -4.661 0.00 0.00 H+0 HETATM 149 H UNK 0 6.973 -0.950 -5.028 0.00 0.00 H+0 HETATM 150 H UNK 0 0.588 -1.415 1.366 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.887 0.992 2.515 0.00 0.00 H+0 HETATM 152 H UNK 0 0.291 -0.060 3.300 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.324 -0.685 2.882 0.00 0.00 H+0 CONECT 1 2 77 78 79 CONECT 2 1 3 80 81 CONECT 3 2 4 5 82 CONECT 4 3 83 84 85 CONECT 5 3 6 75 86 CONECT 6 5 7 87 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 18 88 CONECT 10 9 11 89 90 CONECT 11 10 12 17 CONECT 12 11 13 91 CONECT 13 12 14 92 CONECT 14 13 15 16 CONECT 15 14 93 CONECT 16 14 17 94 CONECT 17 16 11 95 CONECT 18 9 19 20 CONECT 19 18 96 97 98 CONECT 20 18 21 22 CONECT 21 20 CONECT 22 20 23 27 99 CONECT 23 22 24 25 100 CONECT 24 23 101 102 103 CONECT 25 23 26 104 105 CONECT 26 25 106 107 108 CONECT 27 22 28 33 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 35 109 CONECT 31 30 32 110 111 CONECT 32 31 33 112 113 CONECT 33 32 34 27 114 CONECT 34 33 115 CONECT 35 30 36 116 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 47 117 CONECT 39 38 40 118 119 CONECT 40 39 41 46 CONECT 41 40 42 120 CONECT 42 41 43 121 CONECT 43 42 44 45 CONECT 44 43 122 CONECT 45 43 46 123 CONECT 46 45 40 124 CONECT 47 38 48 125 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 72 126 CONECT 51 50 52 127 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 60 128 CONECT 55 54 56 129 130 CONECT 56 55 57 131 132 CONECT 57 56 58 59 CONECT 58 57 133 134 CONECT 59 57 CONECT 60 54 61 135 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 68 136 CONECT 64 63 65 137 138 CONECT 65 64 66 67 139 CONECT 66 65 140 141 142 CONECT 67 65 143 144 145 CONECT 68 63 69 146 CONECT 69 68 70 71 CONECT 70 69 147 148 149 CONECT 71 69 CONECT 72 50 73 74 150 CONECT 73 72 151 152 153 CONECT 74 72 75 CONECT 75 74 76 5 CONECT 76 75 CONECT 77 1 CONECT 78 1 CONECT 79 1 CONECT 80 2 CONECT 81 2 CONECT 82 3 CONECT 83 4 CONECT 84 4 CONECT 85 4 CONECT 86 5 CONECT 87 6 CONECT 88 9 CONECT 89 10 CONECT 90 10 CONECT 91 12 CONECT 92 13 CONECT 93 15 CONECT 94 16 CONECT 95 17 CONECT 96 19 CONECT 97 19 CONECT 98 19 CONECT 99 22 CONECT 100 23 CONECT 101 24 CONECT 102 24 CONECT 103 24 CONECT 104 25 CONECT 105 25 CONECT 106 26 CONECT 107 26 CONECT 108 26 CONECT 109 30 CONECT 110 31 CONECT 111 31 CONECT 112 32 CONECT 113 32 CONECT 114 33 CONECT 115 34 CONECT 116 35 CONECT 117 38 CONECT 118 39 CONECT 119 39 CONECT 120 41 CONECT 121 42 CONECT 122 44 CONECT 123 45 CONECT 124 46 CONECT 125 47 CONECT 126 50 CONECT 127 51 CONECT 128 54 CONECT 129 55 CONECT 130 55 CONECT 131 56 CONECT 132 56 CONECT 133 58 CONECT 134 58 CONECT 135 60 CONECT 136 63 CONECT 137 64 CONECT 138 64 CONECT 139 65 CONECT 140 66 CONECT 141 66 CONECT 142 66 CONECT 143 67 CONECT 144 67 CONECT 145 67 CONECT 146 68 CONECT 147 70 CONECT 148 70 CONECT 149 70 CONECT 150 72 CONECT 151 73 CONECT 152 73 CONECT 153 73 MASTER 0 0 0 0 0 0 0 0 153 0 312 0 END SMILES for NP0006359 (Cyanopeptolin 1063)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@]([H])(N2C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])([H])[C@@]2([H])O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0006359 (Cyanopeptolin 1063)InChI=1S/C53H77N9O14/c1-10-28(5)43-53(75)76-30(7)44(60-46(68)36(20-22-41(54)66)56-47(69)38(24-27(3)4)55-31(8)63)50(72)58-39(25-32-12-16-34(64)17-13-32)48(70)57-37-21-23-42(67)62(51(37)73)45(29(6)11-2)52(74)61(9)40(49(71)59-43)26-33-14-18-35(65)19-15-33/h12-19,27-30,36-40,42-45,64-65,67H,10-11,20-26H2,1-9H3,(H2,54,66)(H,55,63)(H,56,69)(H,57,70)(H,58,72)(H,59,71)(H,60,68)/t28-,29+,30+,36-,37-,38+,39+,40-,42+,43-,44+,45+/m0/s1 3D Structure for NP0006359 (Cyanopeptolin 1063) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C53H77N9O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1064.2480 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1063.55900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-[(5S,8S,11R,12R,15R,18S,21R)-2-[(2R)-butan-2-yl]-8-[(2S)-butan-2-yl]-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2R)-2-acetamido-4-methylpentanamido]pentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-N-[(5S,8S,11R,12R,15R,18S,21R)-2-[(2R)-butan-2-yl]-8-[(2S)-butan-2-yl]-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2R)-2-acetamido-4-methylpentanamido]pentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C1NC(=O)C(CC2=CC=C(O)C=C2)N(C)C(=O)C(C(C)CC)N2C(O)CCC(NC(=O)C(CC3=CC=C(O)C=C3)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(C)=O)C(C)OC1=O)C2=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H77N9O14/c1-10-28(5)43-53(75)76-30(7)44(60-46(68)36(20-22-41(54)66)56-47(69)38(24-27(3)4)55-31(8)63)50(72)58-39(25-32-12-16-34(64)17-13-32)48(70)57-37-21-23-42(67)62(51(37)73)45(29(6)11-2)52(74)61(9)40(49(71)59-43)26-33-14-18-35(65)19-15-33/h12-19,27-30,36-40,42-45,64-65,67H,10-11,20-26H2,1-9H3,(H2,54,66)(H,55,63)(H,56,69)(H,57,70)(H,58,72)(H,59,71)(H,60,68) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BPRXDBUQWPHHSG-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as 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 | Aromatic 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 | NPA027634 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146683913 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
