Showing NP-Card for Nostopeptolide L4 (NP0013254)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 22:40:34 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:13:59 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0013254 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Nostopeptolide L4 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Nostopeptolide L4 is found in Nostoc. Based on a literature review very few articles have been published on Nostopeptolide L4. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0013254 (Nostopeptolide L4)
Mrv1652307042106563D
149152 0 0 0 0 999 V2000
7.0209 -4.8820 -0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8470 -4.6898 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9216 -3.7337 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8299 -3.6173 0.8635 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4348 -3.5760 0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8289 -2.5099 0.9388 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6269 -4.5771 -0.1134 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3801 -5.7437 -0.7091 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6520 -5.3736 -2.1525 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8988 -4.0715 -2.3493 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8834 -4.1298 -1.2759 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5070 -3.8669 -1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8781 -2.8084 -1.8574 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5178 -4.7034 -0.5394 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3127 -6.1400 -1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8795 -4.3209 -0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3351 -4.7481 -2.0224 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7706 -3.4141 -0.1857 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5735 -4.2014 0.8370 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4392 -5.2352 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7532 -5.0024 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5370 -6.0081 -0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0412 -7.2821 -0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7544 -7.5401 -0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9820 -6.5405 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9938 -2.4428 0.5526 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4142 -1.2589 1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0541 -1.0765 2.3844 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2183 -0.1650 0.5857 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6616 -0.4875 0.3393 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3624 -0.9581 1.4190 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4141 -0.0460 2.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6973 0.3204 -0.7043 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2177 1.6394 -0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3524 2.1875 -2.0133 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5408 2.3971 0.2169 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4608 3.0053 1.1228 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7650 3.5065 0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0434 3.3845 -0.4289 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6457 4.0845 1.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2516 4.1130 3.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8100 4.5787 1.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4333 4.6591 0.0943 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7381 6.1328 -0.2679 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3854 6.8533 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4950 3.3440 -0.3380 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9497 2.6926 -1.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5900 3.5956 0.6639 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7482 3.5421 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4070 2.5976 1.3552 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5855 4.6557 0.2894 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7161 5.8572 -0.0142 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6412 6.6503 -0.9046 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2218 5.5649 -1.7624 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3232 4.3701 -0.9121 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9918 3.1676 -1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7884 2.6496 -2.3834 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9222 2.3872 -0.3797 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6238 3.1713 0.6775 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4687 4.2892 0.1257 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1488 5.0283 1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0452 6.0767 0.9443 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9123 4.7028 2.3951 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9895 1.8503 -1.2443 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8023 0.7632 -0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0267 0.8697 -1.3094 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4045 -0.4938 -0.2618 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4696 -0.9838 0.6647 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7492 -1.2478 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8106 0.0064 1.7235 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8962 -0.5841 2.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9362 -1.4592 -1.2056 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1728 -2.8646 -1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6312 -3.4491 -2.2331 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5239 -3.9694 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7523 -5.5412 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7698 -5.4808 -0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7081 -5.3333 1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1397 -3.5615 1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8616 -5.0350 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3030 -5.9535 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7864 -6.7017 -0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1716 -6.1773 -2.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6947 -5.3557 -2.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4534 -4.1016 -3.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5111 -3.1779 -2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4065 -4.6764 0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2667 -6.8640 -0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0884 -6.4186 -1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3476 -6.2222 -1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5049 -2.9637 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2643 -3.4556 1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9509 -4.5657 1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1978 -4.0265 -0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5744 -5.7720 -0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6708 -8.0599 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3762 -8.5495 -0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9714 -6.7742 0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9563 -2.6924 0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2124 0.7363 1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1352 0.5204 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8447 -1.0742 -0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8997 0.9083 2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9811 -0.4371 3.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4028 0.2367 2.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7078 -0.3879 -1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9758 1.6264 0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2224 3.1247 2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8148 3.1115 3.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1479 4.2987 3.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4793 4.8715 3.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3986 5.0033 2.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3896 4.0699 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8191 4.3052 -0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1708 6.1398 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3771 6.6205 0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0168 6.8121 0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6785 6.3231 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5048 7.9247 -0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1045 4.2634 -0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1217 1.5845 -1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1472 2.8160 -1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3158 3.1647 -2.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2459 5.0115 1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4784 6.4084 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1707 5.6214 -0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0360 7.3176 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3928 7.2232 -0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1560 5.9331 -2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5384 5.3446 -2.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4685 1.4834 0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3678 2.4582 1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9979 3.4815 1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8768 5.0330 -0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2076 3.8616 -0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2923 6.7726 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4964 6.1911 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1394 2.3454 -2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5422 -0.1881 0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1170 -1.9151 1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4702 -0.4016 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5646 -1.4105 -1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2928 -2.1362 0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9472 0.2264 2.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1806 0.9729 1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8707 -0.0350 2.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6319 -0.4146 3.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0029 -1.6741 2.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3493 -1.1048 -2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
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10 11 1 0 0 0 0
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16 17 2 0 0 0 0
16 18 1 0 0 0 0
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19 20 1 0 0 0 0
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36 46 1 0 0 0 0
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46 48 1 0 0 0 0
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49 51 1 0 0 0 0
51 52 1 0 0 0 0
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53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 2 0 0 0 0
58 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
67 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 3 1 0 0 0 0
11 7 1 0 0 0 0
25 20 1 0 0 0 0
55 51 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
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2 78 1 0 0 0 0
4 79 1 0 0 0 0
7 80 1 1 0 0 0
8 81 1 0 0 0 0
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10 85 1 0 0 0 0
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14 87 1 1 0 0 0
15 88 1 0 0 0 0
15 89 1 0 0 0 0
15 90 1 0 0 0 0
18 91 1 6 0 0 0
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21 94 1 0 0 0 0
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24 97 1 0 0 0 0
25 98 1 0 0 0 0
26 99 1 0 0 0 0
29100 1 1 0 0 0
30101 1 0 0 0 0
30102 1 0 0 0 0
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72149 1 0 0 0 0
M END
3D MOL for NP0013254 (Nostopeptolide L4)
RDKit 3D
149152 0 0 0 0 0 0 0 0999 V2000
7.0209 -4.8820 -0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8470 -4.6898 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9216 -3.7337 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8299 -3.6173 0.8635 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4348 -3.5760 0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8289 -2.5099 0.9388 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6269 -4.5771 -0.1134 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3801 -5.7437 -0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6520 -5.3736 -2.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8988 -4.0715 -2.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8834 -4.1298 -1.2759 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5070 -3.8669 -1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8781 -2.8084 -1.8574 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5178 -4.7034 -0.5394 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3127 -6.1400 -1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8795 -4.3209 -0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3351 -4.7481 -2.0224 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7706 -3.4141 -0.1857 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5735 -4.2014 0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4392 -5.2352 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7532 -5.0024 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5370 -6.0081 -0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0412 -7.2821 -0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7544 -7.5401 -0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9820 -6.5405 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9938 -2.4428 0.5526 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4142 -1.2589 1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0541 -1.0765 2.3844 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2183 -0.1650 0.5857 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6616 -0.4875 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3624 -0.9581 1.4190 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4141 -0.0460 2.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6973 0.3204 -0.7043 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2177 1.6394 -0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3524 2.1875 -2.0133 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5408 2.3971 0.2169 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4608 3.0053 1.1228 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7650 3.5065 0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0434 3.3845 -0.4289 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6457 4.0845 1.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2516 4.1130 3.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8100 4.5787 1.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4333 4.6591 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7381 6.1328 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3854 6.8533 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4950 3.3440 -0.3380 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9497 2.6926 -1.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5900 3.5956 0.6639 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7482 3.5421 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4070 2.5976 1.3552 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5855 4.6557 0.2894 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7161 5.8572 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6412 6.6503 -0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2218 5.5649 -1.7624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3232 4.3701 -0.9121 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9918 3.1676 -1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7884 2.6496 -2.3834 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9222 2.3872 -0.3797 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6238 3.1713 0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4687 4.2892 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1488 5.0283 1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0452 6.0767 0.9443 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9123 4.7028 2.3951 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9895 1.8503 -1.2443 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8023 0.7632 -0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0267 0.8697 -1.3094 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4045 -0.4938 -0.2618 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4696 -0.9838 0.6647 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0013254 (Nostopeptolide L4)
Mrv1652307042106563D
149152 0 0 0 0 999 V2000
7.0209 -4.8820 -0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5855 4.6557 0.2894 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.4687 4.2892 0.1257 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1488 5.0283 1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.8106 0.0064 1.7235 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8962 -0.5841 2.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.1728 -2.8646 -1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
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73 3 1 0 0 0 0
11 7 1 0 0 0 0
25 20 1 0 0 0 0
55 51 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
2 78 1 0 0 0 0
4 79 1 0 0 0 0
7 80 1 1 0 0 0
8 81 1 0 0 0 0
8 82 1 0 0 0 0
9 83 1 0 0 0 0
9 84 1 0 0 0 0
10 85 1 0 0 0 0
10 86 1 0 0 0 0
14 87 1 1 0 0 0
15 88 1 0 0 0 0
15 89 1 0 0 0 0
15 90 1 0 0 0 0
18 91 1 6 0 0 0
19 92 1 0 0 0 0
19 93 1 0 0 0 0
21 94 1 0 0 0 0
22 95 1 0 0 0 0
23 96 1 0 0 0 0
24 97 1 0 0 0 0
25 98 1 0 0 0 0
26 99 1 0 0 0 0
29100 1 1 0 0 0
30101 1 0 0 0 0
30102 1 0 0 0 0
32103 1 0 0 0 0
32104 1 0 0 0 0
32105 1 0 0 0 0
33106 1 0 0 0 0
36107 1 1 0 0 0
37108 1 0 0 0 0
41109 1 0 0 0 0
41110 1 0 0 0 0
41111 1 0 0 0 0
42112 1 0 0 0 0
43113 1 0 0 0 0
43114 1 0 0 0 0
44115 1 0 0 0 0
44116 1 0 0 0 0
45117 1 0 0 0 0
45118 1 0 0 0 0
45119 1 0 0 0 0
46120 1 6 0 0 0
47121 1 0 0 0 0
47122 1 0 0 0 0
47123 1 0 0 0 0
51124 1 1 0 0 0
52125 1 0 0 0 0
52126 1 0 0 0 0
53127 1 0 0 0 0
53128 1 0 0 0 0
54129 1 0 0 0 0
54130 1 0 0 0 0
58131 1 1 0 0 0
59132 1 0 0 0 0
59133 1 0 0 0 0
60134 1 0 0 0 0
60135 1 0 0 0 0
62136 1 0 0 0 0
62137 1 0 0 0 0
64138 1 0 0 0 0
67139 1 1 0 0 0
68140 1 1 0 0 0
69141 1 0 0 0 0
69142 1 0 0 0 0
69143 1 0 0 0 0
70144 1 0 0 0 0
70145 1 0 0 0 0
71146 1 0 0 0 0
71147 1 0 0 0 0
71148 1 0 0 0 0
72149 1 0 0 0 0
M END
> <DATABASE_ID>
NP0013254
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]N([H])C(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C(\[H])C([H])([H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(OC(=O)[C@@]3([H])N(C1=O)C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[H])C([H])([H])OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])=C(\[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C52H75N9O13/c1-9-12-18-30(5)44(64)59-42-32(7)74-52(72)39-22-17-26-61(39)51(71)35(23-24-40(53)62)55-48(68)41(29(4)10-2)58-45(65)34(11-3)54-47(67)38-21-16-25-60(38)50(70)31(6)43(63)36(27-33-19-14-13-15-20-33)56-46(66)37(28-73-8)57-49(42)69/h11,13-15,18-20,29,31-32,35-39,41-42H,9-10,12,16-17,21-28H2,1-8H3,(H2,53,62)(H,54,67)(H,55,68)(H,56,66)(H,57,69)(H,58,65)(H,59,64)/b30-18-,34-11+/t29-,31+,32-,35-,36+,37-,38-,39-,41-,42+/m0/s1
> <INCHI_KEY>
NNSKEWLXNDVFJI-YYNINNBHSA-N
> <FORMULA>
C52H75N9O13
> <MOLECULAR_WEIGHT>
1034.222
> <EXACT_MASS>
1033.548433511
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
149
> <JCHEM_AVERAGE_POLARIZABILITY>
109.75709153408731
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2Z)-N-[(3S,6S,9E,12S,18R,20R,23S,26R,27S,30S)-20-benzyl-6-[(2S)-butan-2-yl]-3-(2-carbamoylethyl)-9-ethylidene-23-(methoxymethyl)-18,27-dimethyl-2,5,8,11,17,19,22,25,29-nonaoxo-28-oxa-1,4,7,10,16,21,24-heptaazatricyclo[28.3.0.0^{12,16}]tritriacontan-26-yl]-2-methylhex-2-enamide
> <ALOGPS_LOGP>
2.50
> <JCHEM_LOGP>
1.0233941949999992
> <ALOGPS_LOGS>
-4.61
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.938289453522872
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.507633745653614
> <JCHEM_POLAR_SURFACE_AREA>
310.90999999999997
> <JCHEM_REFRACTIVITY>
270.4370000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.56e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-N-[(3S,6S,9E,12S,18R,20R,23S,26R,27S,30S)-20-benzyl-6-[(2S)-butan-2-yl]-3-(2-carbamoylethyl)-9-ethylidene-23-(methoxymethyl)-18,27-dimethyl-2,5,8,11,17,19,22,25,29-nonaoxo-28-oxa-1,4,7,10,16,21,24-heptaazatricyclo[28.3.0.0^{12,16}]tritriacontan-26-yl]-2-methylhex-2-enamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0013254 (Nostopeptolide L4)
RDKit 3D
149152 0 0 0 0 0 0 0 0999 V2000
7.0209 -4.8820 -0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8470 -4.6898 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.6238 3.1713 0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4687 4.2892 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1488 5.0283 1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0452 6.0767 0.9443 N 0 0 0 0 0 0 0 0 0 0 0 0
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5.4045 -0.4938 -0.2618 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4696 -0.9838 0.6647 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7492 -1.2478 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8106 0.0064 1.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8962 -0.5841 2.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9362 -1.4592 -1.2056 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1728 -2.8646 -1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6312 -3.4491 -2.2331 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5239 -3.9694 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7523 -5.5412 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.7081 -5.3333 1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3986 5.0033 2.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4685 1.4834 0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.9979 3.4815 1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.3493 -1.1048 -2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
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4 5 1 0
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8 9 1 0
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10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
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14 16 1 0
16 17 2 0
16 18 1 0
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18 26 1 0
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27 29 1 0
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30 31 1 0
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34 36 1 0
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18 91 1 6
19 92 1 0
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29100 1 1
30101 1 0
30102 1 0
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41110 1 0
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54130 1 0
58131 1 1
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59133 1 0
60134 1 0
60135 1 0
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62137 1 0
64138 1 0
67139 1 1
68140 1 1
69141 1 0
69142 1 0
69143 1 0
70144 1 0
70145 1 0
71146 1 0
71147 1 0
71148 1 0
72149 1 0
M END
PDB for NP0013254 (Nostopeptolide L4)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 7.021 -4.882 -0.698 0.00 0.00 C+0 HETATM 2 C UNK 0 5.847 -4.690 0.192 0.00 0.00 C+0 HETATM 3 C UNK 0 4.922 -3.734 -0.025 0.00 0.00 C+0 HETATM 4 N UNK 0 3.830 -3.617 0.864 0.00 0.00 N+0 HETATM 5 C UNK 0 2.435 -3.576 0.559 0.00 0.00 C+0 HETATM 6 O UNK 0 1.829 -2.510 0.939 0.00 0.00 O+0 HETATM 7 C UNK 0 1.627 -4.577 -0.113 0.00 0.00 C+0 HETATM 8 C UNK 0 2.380 -5.744 -0.709 0.00 0.00 C+0 HETATM 9 C UNK 0 2.652 -5.374 -2.152 0.00 0.00 C+0 HETATM 10 C UNK 0 1.899 -4.072 -2.349 0.00 0.00 C+0 HETATM 11 N UNK 0 0.883 -4.130 -1.276 0.00 0.00 N+0 HETATM 12 C UNK 0 -0.507 -3.867 -1.233 0.00 0.00 C+0 HETATM 13 O UNK 0 -0.878 -2.808 -1.857 0.00 0.00 O+0 HETATM 14 C UNK 0 -1.518 -4.703 -0.539 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.313 -6.140 -1.042 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.880 -4.321 -0.974 0.00 0.00 C+0 HETATM 17 O UNK 0 -3.335 -4.748 -2.022 0.00 0.00 O+0 HETATM 18 C UNK 0 -3.771 -3.414 -0.186 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.574 -4.201 0.837 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.439 -5.235 0.248 0.00 0.00 C+0 HETATM 21 C UNK 0 -6.753 -5.002 -0.134 0.00 0.00 C+0 HETATM 22 C UNK 0 -7.537 -6.008 -0.675 0.00 0.00 C+0 HETATM 23 C UNK 0 -7.041 -7.282 -0.854 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.754 -7.540 -0.488 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.982 -6.540 0.047 0.00 0.00 C+0 HETATM 26 N UNK 0 -2.994 -2.443 0.553 0.00 0.00 N+0 HETATM 27 C UNK 0 -3.414 -1.259 1.153 0.00 0.00 C+0 HETATM 28 O UNK 0 -3.054 -1.077 2.384 0.00 0.00 O+0 HETATM 29 C UNK 0 -4.218 -0.165 0.586 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.662 -0.488 0.339 0.00 0.00 C+0 HETATM 31 O UNK 0 -6.362 -0.958 1.419 0.00 0.00 O+0 HETATM 32 C UNK 0 -6.414 -0.046 2.461 0.00 0.00 C+0 HETATM 33 N UNK 0 -3.697 0.320 -0.704 0.00 0.00 N+0 HETATM 34 C UNK 0 -3.218 1.639 -0.901 0.00 0.00 C+0 HETATM 35 O UNK 0 -3.352 2.188 -2.013 0.00 0.00 O+0 HETATM 36 C UNK 0 -2.541 2.397 0.217 0.00 0.00 C+0 HETATM 37 N UNK 0 -3.461 3.005 1.123 0.00 0.00 N+0 HETATM 38 C UNK 0 -4.765 3.506 0.768 0.00 0.00 C+0 HETATM 39 O UNK 0 -5.043 3.385 -0.429 0.00 0.00 O+0 HETATM 40 C UNK 0 -5.646 4.085 1.735 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.252 4.113 3.197 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.810 4.579 1.404 0.00 0.00 C+0 HETATM 43 C UNK 0 -7.433 4.659 0.094 0.00 0.00 C+0 HETATM 44 C UNK 0 -7.738 6.133 -0.268 0.00 0.00 C+0 HETATM 45 C UNK 0 -6.385 6.853 -0.244 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.495 3.344 -0.338 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.950 2.693 -1.588 0.00 0.00 C+0 HETATM 48 O UNK 0 -0.590 3.596 0.664 0.00 0.00 O+0 HETATM 49 C UNK 0 0.748 3.542 0.803 0.00 0.00 C+0 HETATM 50 O UNK 0 1.407 2.598 1.355 0.00 0.00 O+0 HETATM 51 C UNK 0 1.585 4.656 0.289 0.00 0.00 C+0 HETATM 52 C UNK 0 0.716 5.857 -0.014 0.00 0.00 C+0 HETATM 53 C UNK 0 1.641 6.650 -0.905 0.00 0.00 C+0 HETATM 54 C UNK 0 2.222 5.565 -1.762 0.00 0.00 C+0 HETATM 55 N UNK 0 2.323 4.370 -0.912 0.00 0.00 N+0 HETATM 56 C UNK 0 2.992 3.168 -1.219 0.00 0.00 C+0 HETATM 57 O UNK 0 2.788 2.650 -2.383 0.00 0.00 O+0 HETATM 58 C UNK 0 3.922 2.387 -0.380 0.00 0.00 C+0 HETATM 59 C UNK 0 4.624 3.171 0.678 0.00 0.00 C+0 HETATM 60 C UNK 0 5.469 4.289 0.126 0.00 0.00 C+0 HETATM 61 C UNK 0 6.149 5.028 1.210 0.00 0.00 C+0 HETATM 62 N UNK 0 7.045 6.077 0.944 0.00 0.00 N+0 HETATM 63 O UNK 0 5.912 4.703 2.395 0.00 0.00 O+0 HETATM 64 N UNK 0 4.989 1.850 -1.244 0.00 0.00 N+0 HETATM 65 C UNK 0 5.802 0.763 -0.947 0.00 0.00 C+0 HETATM 66 O UNK 0 7.027 0.870 -1.309 0.00 0.00 O+0 HETATM 67 C UNK 0 5.404 -0.494 -0.262 0.00 0.00 C+0 HETATM 68 C UNK 0 6.470 -0.984 0.665 0.00 0.00 C+0 HETATM 69 C UNK 0 7.749 -1.248 -0.140 0.00 0.00 C+0 HETATM 70 C UNK 0 6.811 0.006 1.724 0.00 0.00 C+0 HETATM 71 C UNK 0 7.896 -0.584 2.636 0.00 0.00 C+0 HETATM 72 N UNK 0 4.936 -1.459 -1.206 0.00 0.00 N+0 HETATM 73 C UNK 0 5.173 -2.865 -1.190 0.00 0.00 C+0 HETATM 74 O UNK 0 5.631 -3.449 -2.233 0.00 0.00 O+0 HETATM 75 H UNK 0 7.524 -3.969 -1.009 0.00 0.00 H+0 HETATM 76 H UNK 0 6.752 -5.541 -1.577 0.00 0.00 H+0 HETATM 77 H UNK 0 7.770 -5.481 -0.135 0.00 0.00 H+0 HETATM 78 H UNK 0 5.708 -5.333 1.079 0.00 0.00 H+0 HETATM 79 H UNK 0 4.140 -3.562 1.896 0.00 0.00 H+0 HETATM 80 H UNK 0 0.862 -5.035 0.574 0.00 0.00 H+0 HETATM 81 H UNK 0 3.303 -5.954 -0.141 0.00 0.00 H+0 HETATM 82 H UNK 0 1.786 -6.702 -0.624 0.00 0.00 H+0 HETATM 83 H UNK 0 2.172 -6.177 -2.772 0.00 0.00 H+0 HETATM 84 H UNK 0 3.695 -5.356 -2.437 0.00 0.00 H+0 HETATM 85 H UNK 0 1.453 -4.102 -3.358 0.00 0.00 H+0 HETATM 86 H UNK 0 2.511 -3.178 -2.281 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.407 -4.676 0.563 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.267 -6.864 -0.223 0.00 0.00 H+0 HETATM 89 H UNK 0 -2.088 -6.419 -1.809 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.348 -6.222 -1.600 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.505 -2.964 -0.877 0.00 0.00 H+0 HETATM 92 H UNK 0 -5.264 -3.456 1.305 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.951 -4.566 1.665 0.00 0.00 H+0 HETATM 94 H UNK 0 -7.198 -4.027 -0.013 0.00 0.00 H+0 HETATM 95 H UNK 0 -8.574 -5.772 -0.965 0.00 0.00 H+0 HETATM 96 H UNK 0 -7.671 -8.060 -1.280 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.376 -8.550 -0.636 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.971 -6.774 0.330 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.956 -2.692 0.646 0.00 0.00 H+0 HETATM 100 H UNK 0 -4.212 0.736 1.239 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.135 0.520 0.080 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.845 -1.074 -0.593 0.00 0.00 H+0 HETATM 103 H UNK 0 -6.900 0.908 2.153 0.00 0.00 H+0 HETATM 104 H UNK 0 -6.981 -0.437 3.334 0.00 0.00 H+0 HETATM 105 H UNK 0 -5.403 0.237 2.803 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.708 -0.388 -1.466 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.976 1.626 0.835 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.222 3.125 2.155 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.815 3.111 3.402 0.00 0.00 H+0 HETATM 110 H UNK 0 -6.148 4.299 3.796 0.00 0.00 H+0 HETATM 111 H UNK 0 -4.479 4.872 3.324 0.00 0.00 H+0 HETATM 112 H UNK 0 -7.399 5.003 2.263 0.00 0.00 H+0 HETATM 113 H UNK 0 -8.390 4.070 0.029 0.00 0.00 H+0 HETATM 114 H UNK 0 -6.819 4.305 -0.719 0.00 0.00 H+0 HETATM 115 H UNK 0 -8.171 6.140 -1.274 0.00 0.00 H+0 HETATM 116 H UNK 0 -8.377 6.620 0.465 0.00 0.00 H+0 HETATM 117 H UNK 0 -6.017 6.812 0.823 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.678 6.323 -0.902 0.00 0.00 H+0 HETATM 119 H UNK 0 -6.505 7.925 -0.470 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.104 4.263 -0.623 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.122 1.585 -1.590 0.00 0.00 H+0 HETATM 122 H UNK 0 0.147 2.816 -1.587 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.316 3.165 -2.523 0.00 0.00 H+0 HETATM 124 H UNK 0 2.246 5.011 1.134 0.00 0.00 H+0 HETATM 125 H UNK 0 0.478 6.408 0.905 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.171 5.621 -0.595 0.00 0.00 H+0 HETATM 127 H UNK 0 1.036 7.318 -1.586 0.00 0.00 H+0 HETATM 128 H UNK 0 2.393 7.223 -0.353 0.00 0.00 H+0 HETATM 129 H UNK 0 3.156 5.933 -2.163 0.00 0.00 H+0 HETATM 130 H UNK 0 1.538 5.345 -2.613 0.00 0.00 H+0 HETATM 131 H UNK 0 3.469 1.483 0.068 0.00 0.00 H+0 HETATM 132 H UNK 0 5.368 2.458 1.145 0.00 0.00 H+0 HETATM 133 H UNK 0 3.998 3.482 1.534 0.00 0.00 H+0 HETATM 134 H UNK 0 4.877 5.033 -0.438 0.00 0.00 H+0 HETATM 135 H UNK 0 6.208 3.862 -0.581 0.00 0.00 H+0 HETATM 136 H UNK 0 7.292 6.773 1.677 0.00 0.00 H+0 HETATM 137 H UNK 0 7.496 6.191 -0.008 0.00 0.00 H+0 HETATM 138 H UNK 0 5.139 2.345 -2.171 0.00 0.00 H+0 HETATM 139 H UNK 0 4.542 -0.188 0.417 0.00 0.00 H+0 HETATM 140 H UNK 0 6.117 -1.915 1.152 0.00 0.00 H+0 HETATM 141 H UNK 0 8.470 -0.402 -0.048 0.00 0.00 H+0 HETATM 142 H UNK 0 7.565 -1.411 -1.202 0.00 0.00 H+0 HETATM 143 H UNK 0 8.293 -2.136 0.271 0.00 0.00 H+0 HETATM 144 H UNK 0 5.947 0.226 2.373 0.00 0.00 H+0 HETATM 145 H UNK 0 7.181 0.973 1.323 0.00 0.00 H+0 HETATM 146 H UNK 0 8.871 -0.035 2.503 0.00 0.00 H+0 HETATM 147 H UNK 0 7.632 -0.415 3.720 0.00 0.00 H+0 HETATM 148 H UNK 0 8.003 -1.674 2.504 0.00 0.00 H+0 HETATM 149 H UNK 0 4.349 -1.105 -2.016 0.00 0.00 H+0 CONECT 1 2 75 76 77 CONECT 2 1 3 78 CONECT 3 2 4 73 CONECT 4 3 5 79 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 11 80 CONECT 8 7 9 81 82 CONECT 9 8 10 83 84 CONECT 10 9 11 85 86 CONECT 11 10 12 7 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 16 87 CONECT 15 14 88 89 90 CONECT 16 14 17 18 CONECT 17 16 CONECT 18 16 19 26 91 CONECT 19 18 20 92 93 CONECT 20 19 21 25 CONECT 21 20 22 94 CONECT 22 21 23 95 CONECT 23 22 24 96 CONECT 24 23 25 97 CONECT 25 24 20 98 CONECT 26 18 27 99 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 33 100 CONECT 30 29 31 101 102 CONECT 31 30 32 CONECT 32 31 103 104 105 CONECT 33 29 34 106 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 46 107 CONECT 37 36 38 108 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 42 CONECT 41 40 109 110 111 CONECT 42 40 43 112 CONECT 43 42 44 113 114 CONECT 44 43 45 115 116 CONECT 45 44 117 118 119 CONECT 46 36 47 48 120 CONECT 47 46 121 122 123 CONECT 48 46 49 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 55 124 CONECT 52 51 53 125 126 CONECT 53 52 54 127 128 CONECT 54 53 55 129 130 CONECT 55 54 56 51 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 64 131 CONECT 59 58 60 132 133 CONECT 60 59 61 134 135 CONECT 61 60 62 63 CONECT 62 61 136 137 CONECT 63 61 CONECT 64 58 65 138 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 72 139 CONECT 68 67 69 70 140 CONECT 69 68 141 142 143 CONECT 70 68 71 144 145 CONECT 71 70 146 147 148 CONECT 72 67 73 149 CONECT 73 72 74 3 CONECT 74 73 CONECT 75 1 CONECT 76 1 CONECT 77 1 CONECT 78 2 CONECT 79 4 CONECT 80 7 CONECT 81 8 CONECT 82 8 CONECT 83 9 CONECT 84 9 CONECT 85 10 CONECT 86 10 CONECT 87 14 CONECT 88 15 CONECT 89 15 CONECT 90 15 CONECT 91 18 CONECT 92 19 CONECT 93 19 CONECT 94 21 CONECT 95 22 CONECT 96 23 CONECT 97 24 CONECT 98 25 CONECT 99 26 CONECT 100 29 CONECT 101 30 CONECT 102 30 CONECT 103 32 CONECT 104 32 CONECT 105 32 CONECT 106 33 CONECT 107 36 CONECT 108 37 CONECT 109 41 CONECT 110 41 CONECT 111 41 CONECT 112 42 CONECT 113 43 CONECT 114 43 CONECT 115 44 CONECT 116 44 CONECT 117 45 CONECT 118 45 CONECT 119 45 CONECT 120 46 CONECT 121 47 CONECT 122 47 CONECT 123 47 CONECT 124 51 CONECT 125 52 CONECT 126 52 CONECT 127 53 CONECT 128 53 CONECT 129 54 CONECT 130 54 CONECT 131 58 CONECT 132 59 CONECT 133 59 CONECT 134 60 CONECT 135 60 CONECT 136 62 CONECT 137 62 CONECT 138 64 CONECT 139 67 CONECT 140 68 CONECT 141 69 CONECT 142 69 CONECT 143 69 CONECT 144 70 CONECT 145 70 CONECT 146 71 CONECT 147 71 CONECT 148 71 CONECT 149 72 MASTER 0 0 0 0 0 0 0 0 149 0 304 0 END SMILES for NP0013254 (Nostopeptolide L4)[H]N([H])C(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C(\[H])C([H])([H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(OC(=O)[C@@]3([H])N(C1=O)C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[H])C([H])([H])OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])=C(\[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0013254 (Nostopeptolide L4)InChI=1S/C52H75N9O13/c1-9-12-18-30(5)44(64)59-42-32(7)74-52(72)39-22-17-26-61(39)51(71)35(23-24-40(53)62)55-48(68)41(29(4)10-2)58-45(65)34(11-3)54-47(67)38-21-16-25-60(38)50(70)31(6)43(63)36(27-33-19-14-13-15-20-33)56-46(66)37(28-73-8)57-49(42)69/h11,13-15,18-20,29,31-32,35-39,41-42H,9-10,12,16-17,21-28H2,1-8H3,(H2,53,62)(H,54,67)(H,55,68)(H,56,66)(H,57,69)(H,58,65)(H,59,64)/b30-18-,34-11+/t29-,31+,32-,35-,36+,37-,38-,39-,41-,42+/m0/s1 3D Structure for NP0013254 (Nostopeptolide L4) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C52H75N9O13 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1034.2220 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1033.54843 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2Z)-N-[(3S,6S,9E,12S,18R,20R,23S,26R,27S,30S)-20-benzyl-6-[(2S)-butan-2-yl]-3-(2-carbamoylethyl)-9-ethylidene-23-(methoxymethyl)-18,27-dimethyl-2,5,8,11,17,19,22,25,29-nonaoxo-28-oxa-1,4,7,10,16,21,24-heptaazatricyclo[28.3.0.0^{12,16}]tritriacontan-26-yl]-2-methylhex-2-enamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2Z)-N-[(3S,6S,9E,12S,18R,20R,23S,26R,27S,30S)-20-benzyl-6-[(2S)-butan-2-yl]-3-(2-carbamoylethyl)-9-ethylidene-23-(methoxymethyl)-18,27-dimethyl-2,5,8,11,17,19,22,25,29-nonaoxo-28-oxa-1,4,7,10,16,21,24-heptaazatricyclo[28.3.0.0^{12,16}]tritriacontan-26-yl]-2-methylhex-2-enamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC\C=C(\C)C(=O)N[C@@H]1[C@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)\C(NC(=O)[C@@H]2CCCN2C(=O)C(C)C(=O)C(CC2=CC=CC=C2)NC(=O)[C@H](COC)NC1=O)=C/C)[C@@H](C)CC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H75N9O13/c1-9-12-18-30(5)44(64)59-42-32(7)74-52(72)39-22-17-26-61(39)51(71)35(23-24-40(53)62)55-48(68)41(29(4)10-2)58-45(65)34(11-3)54-47(67)38-21-16-25-60(38)50(70)31(6)43(63)36(27-33-19-14-13-15-20-33)56-46(66)37(28-73-8)57-49(42)69/h11,13-15,18-20,29,31-32,35-39,41-42H,9-10,12,16-17,21-28H2,1-8H3,(H2,53,62)(H,54,67)(H,55,68)(H,56,66)(H,57,69)(H,58,65)(H,59,64)/b30-18-,34-11+/t29-,31?,32-,35-,36?,37-,38-,39-,41-,42+/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NNSKEWLXNDVFJI-YYNINNBHSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA027302 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146683674 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
