Showing NP-Card for Albucyclone A (NP0016673)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:35:16 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:23:21 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0016673 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Albucyclone A | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Albucyclone A is found in Streptomyces sp. JAMM992. Based on a literature review very few articles have been published on N-{4-[(2S,5S,8R,11R,14S,17R)-8-benzyl-20,23-bis(butan-2-yl)-5,14-bis[(2S)-butan-2-yl]-3,6,9,12,15,18,21,24-octahydroxy-17-methyl-11-(2-methylpropyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1(24),3,6,9,12,15,18,21-octaen-2-yl]butyl}-7-(methylamino)-5,8-dioxo-5,8-dihydroisoquinoline-4-carboximidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0016673 (Albucyclone A)
Mrv1652307042107223D
168171 0 0 0 0 999 V2000
3.9415 -6.6989 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2977 -5.5729 -0.9908 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5967 -4.7049 0.0574 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6244 -4.1739 1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8335 -3.5869 -0.5389 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7741 -3.9075 -1.4496 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5905 -3.8603 -1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2222 -3.0146 -2.1213 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5689 -4.6401 -0.5293 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9213 -5.8108 0.1163 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9664 -6.5868 0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2807 -6.7896 -0.8237 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3681 -7.9024 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7240 -5.0468 -1.2887 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8929 -4.3296 -1.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1315 -4.0345 -2.7942 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9134 -3.8549 -0.5468 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8635 -4.5731 0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7360 -2.4194 -0.4803 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7233 -1.4438 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9137 -0.5902 -1.1894 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5290 -1.2758 0.9851 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0159 -1.6193 0.7128 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8317 -1.3816 1.9419 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5276 -1.0655 -0.5540 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9818 -1.4528 -0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3794 -0.1054 1.7766 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4409 0.9410 1.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9270 1.2374 2.9347 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9706 1.7495 0.6261 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1084 2.5020 -0.0056 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7552 3.5605 0.7859 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3842 3.1524 2.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9047 4.1536 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9944 2.7567 1.1183 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1981 3.5947 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4506 4.4392 0.9373 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1647 3.5776 -1.1011 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9421 4.7769 -1.6391 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3998 6.0806 -1.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7444 6.7584 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2299 7.9953 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3516 8.6023 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9986 7.9393 -1.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5164 6.6994 -2.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8426 3.5775 -1.7171 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5719 3.6273 -1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1017 4.6731 -1.4270 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0948 2.6444 -0.2587 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2354 3.2827 0.4600 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3183 3.8375 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7082 4.4765 1.2812 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9631 5.0416 1.9796 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4489 1.4848 -1.0486 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5559 0.6783 -1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1911 0.7244 -2.2620 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1524 -0.2405 -0.1416 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5687 -0.5919 -0.4429 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4506 0.6910 -0.3834 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8611 0.3435 -0.5549 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2936 -0.1632 -1.9424 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6039 -0.6560 -1.7754 N 0 0 1 0 0 0 0 0 0 0 0 0
8.8524 -1.1281 -1.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6945 -1.6038 -2.4298 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4162 -1.1019 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3748 -2.1858 0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6881 -2.0904 1.9115 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0539 -0.8900 2.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1087 0.2272 1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7764 0.0873 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8949 1.3382 -0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6108 1.2745 -1.7288 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3061 2.5788 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6152 2.6814 1.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0295 3.9563 1.8820 N 0 0 0 0 0 0 0 0 0 0 0 0
12.4685 4.2181 1.8403 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5332 1.5355 2.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8113 1.5666 3.4595 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2944 -1.2516 0.3712 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3982 -2.6281 0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0932 -3.1291 1.6201 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3638 -7.4457 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8160 -6.3224 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1929 -7.1728 0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9905 -4.9022 -1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6203 -5.9512 -1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9969 -5.4246 0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6929 -4.8119 1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6256 -4.0559 0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3072 -3.1773 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6372 -2.9850 -1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1627 -4.2499 -2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8410 -3.9356 0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2224 -5.4544 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7592 -6.9744 0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4932 -7.4139 1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4498 -5.9570 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3654 -6.3188 -1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1174 -7.2729 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2140 -8.2628 -0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8148 -7.5458 0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2898 -8.7512 0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6407 -6.0190 -1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9322 -4.1328 -0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7061 -5.6645 0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0127 -4.1758 1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7889 -4.3837 1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7535 -2.0092 -0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2607 -2.1263 1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0245 -2.7567 0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1960 -0.3235 2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6843 -2.1245 1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2153 -1.7155 2.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9937 -1.6048 -1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4388 0.0342 -0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2078 -2.2433 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6504 -0.5635 -0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1661 -1.9042 -1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1625 -0.0181 2.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3776 1.1212 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9990 2.7405 -1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9360 1.6616 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0383 4.4259 0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2358 3.8715 2.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6700 3.3495 2.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8525 2.1718 2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8162 5.2399 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8641 3.8721 0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9307 3.6659 -1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9236 2.8180 2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6744 2.6850 -1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9594 4.7368 -1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1112 4.7040 -2.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4418 6.2694 0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5048 8.5571 1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9562 9.5849 -0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 8.4742 -2.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1928 6.2139 -3.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9331 3.5277 -2.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6356 2.2771 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6196 2.6133 1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2209 4.9571 -0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3738 3.2686 -1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3478 3.7439 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0912 4.0178 2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2437 5.2654 0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6523 5.3367 3.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7363 4.2590 2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4358 5.8429 1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3752 1.2210 -1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3359 0.4230 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0673 -1.3040 0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5926 -0.8632 -1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2838 1.1649 0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1468 1.4060 -1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0941 -0.5154 0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5443 1.1910 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6452 -0.9694 -2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3096 0.7566 -2.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7118 -0.7771 -3.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0858 -3.1774 0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2934 -0.8279 3.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3917 3.5202 -0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3603 4.6063 2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9698 3.5228 1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9142 4.1239 2.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7023 5.2256 1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3675 -0.8441 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
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5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
9 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
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20 22 1 0 0 0 0
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23 25 1 0 0 0 0
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30 31 1 0 0 0 0
31 32 1 0 0 0 0
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32 34 1 0 0 0 0
30 35 1 0 0 0 0
35 36 1 0 0 0 0
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38 39 1 0 0 0 0
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42 43 2 0 0 0 0
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70 65 1 0 0 0 0
77 69 1 0 0 0 0
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2 85 1 0 0 0 0
2 86 1 0 0 0 0
3 87 1 1 0 0 0
4 88 1 0 0 0 0
4 89 1 0 0 0 0
4 90 1 0 0 0 0
5 91 1 6 0 0 0
6 92 1 0 0 0 0
9 93 1 1 0 0 0
10 94 1 1 0 0 0
11 95 1 0 0 0 0
11 96 1 0 0 0 0
11 97 1 0 0 0 0
12 98 1 0 0 0 0
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27119 1 0 0 0 0
30120 1 6 0 0 0
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76167 1 0 0 0 0
79168 1 0 0 0 0
M END
3D MOL for NP0016673 (Albucyclone A)
RDKit 3D
168171 0 0 0 0 0 0 0 0999 V2000
3.9415 -6.6989 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2977 -5.5729 -0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5967 -4.7049 0.0574 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6244 -4.1739 1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8335 -3.5869 -0.5389 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7741 -3.9075 -1.4496 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5905 -3.8603 -1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2222 -3.0146 -2.1213 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5689 -4.6401 -0.5293 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9213 -5.8108 0.1163 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9664 -6.5868 0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2807 -6.7896 -0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3681 -7.9024 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7240 -5.0468 -1.2887 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8929 -4.3296 -1.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1315 -4.0345 -2.7942 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9134 -3.8549 -0.5468 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8635 -4.5731 0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7360 -2.4194 -0.4803 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7233 -1.4438 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9137 -0.5902 -1.1894 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5290 -1.2758 0.9851 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0159 -1.6193 0.7128 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8317 -1.3816 1.9419 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5276 -1.0655 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9818 -1.4528 -0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3794 -0.1054 1.7766 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4409 0.9410 1.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9270 1.2374 2.9347 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9706 1.7495 0.6261 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1084 2.5020 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7552 3.5605 0.7859 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3842 3.1524 2.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9047 4.1536 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9944 2.7567 1.1183 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1981 3.5947 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0016673 (Albucyclone A)
Mrv1652307042107223D
168171 0 0 0 0 999 V2000
3.9415 -6.6989 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2977 -5.5729 -0.9908 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.3478 3.7439 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0912 4.0178 2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6523 5.3367 3.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7363 4.2590 2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3752 1.2210 -1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3359 0.4230 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0673 -1.3040 0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5926 -0.8632 -1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2838 1.1649 0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1468 1.4060 -1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0941 -0.5154 0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5443 1.1910 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6452 -0.9694 -2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3096 0.7566 -2.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7118 -0.7771 -3.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.2934 -0.8279 3.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3917 3.5202 -0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3603 4.6063 2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9698 3.5228 1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9142 4.1239 2.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7023 5.2256 1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3675 -0.8441 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
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45 40 1 0 0 0 0
70 65 1 0 0 0 0
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2 85 1 0 0 0 0
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6 92 1 0 0 0 0
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12 98 1 0 0 0 0
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13100 1 0 0 0 0
13101 1 0 0 0 0
13102 1 0 0 0 0
14103 1 0 0 0 0
17104 1 6 0 0 0
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18106 1 0 0 0 0
18107 1 0 0 0 0
19108 1 0 0 0 0
22109 1 1 0 0 0
23110 1 6 0 0 0
24111 1 0 0 0 0
24112 1 0 0 0 0
24113 1 0 0 0 0
25114 1 0 0 0 0
25115 1 0 0 0 0
26116 1 0 0 0 0
26117 1 0 0 0 0
26118 1 0 0 0 0
27119 1 0 0 0 0
30120 1 6 0 0 0
31121 1 0 0 0 0
31122 1 0 0 0 0
32123 1 1 0 0 0
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33125 1 0 0 0 0
33126 1 0 0 0 0
34127 1 0 0 0 0
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35130 1 0 0 0 0
38131 1 6 0 0 0
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76166 1 0 0 0 0
76167 1 0 0 0 0
79168 1 0 0 0 0
M END
> <DATABASE_ID>
NP0016673
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]N(C(=O)C1=C([H])N=C([H])C2=C1C(=O)C([H])=C(N([H])C([H])([H])[H])C2=O)C([H])([H])C([H])([H])C([H])([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])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C59H87N11O11/c1-13-32(7)46-56(78)63-36(11)51(73)67-49(35(10)16-4)59(81)70-48(34(9)15-3)57(79)64-40(24-20-21-25-62-52(74)39-30-61-29-38-45(39)44(71)28-41(60-12)50(38)72)53(75)68-47(33(8)14-2)58(80)66-43(27-37-22-18-17-19-23-37)54(76)65-42(26-31(5)6)55(77)69-46/h17-19,22-23,28-36,40,42-43,46-49,60H,13-16,20-21,24-27H2,1-12H3,(H,62,74)(H,63,78)(H,64,79)(H,65,76)(H,66,80)(H,67,73)(H,68,75)(H,69,77)(H,70,81)/t32-,33-,34+,35-,36+,40-,42+,43+,46-,47-,48+,49-/m0/s1
> <INCHI_KEY>
NNJZDMYXHVORFJ-CSDXOVPGSA-N
> <FORMULA>
C59H87N11O11
> <MOLECULAR_WEIGHT>
1126.411
> <EXACT_MASS>
1125.658652665
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
168
> <JCHEM_AVERAGE_POLARIZABILITY>
123.02009992762733
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-{4-[(2S,5S,8R,11R,14S,17R,20S,23R)-8-benzyl-23-[(2R)-butan-2-yl]-5,14,20-tris[(2S)-butan-2-yl]-17-methyl-11-(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19,22-octaazacyclotetracosan-2-yl]butyl}-7-(methylamino)-5,8-dioxo-5,8-dihydroisoquinoline-4-carboxamide
> <ALOGPS_LOGP>
3.31
> <JCHEM_LOGP>
3.0678019526666667
> <ALOGPS_LOGS>
-5.05
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.856653160071007
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.463704340789583
> <JCHEM_POLAR_SURFACE_AREA>
320.9599999999999
> <JCHEM_REFRACTIVITY>
304.85250000000013
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.01e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[(2S,5S,8R,11R,14S,17R,20S,23R)-8-benzyl-23-[(2R)-butan-2-yl]-5,14,20-tris[(2S)-butan-2-yl]-17-methyl-11-(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19,22-octaazacyclotetracosan-2-yl]butyl}-7-(methylamino)-5,8-dioxoisoquinoline-4-carboxamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0016673 (Albucyclone A)
RDKit 3D
168171 0 0 0 0 0 0 0 0999 V2000
3.9415 -6.6989 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2977 -5.5729 -0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5967 -4.7049 0.0574 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6244 -4.1739 1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8335 -3.5869 -0.5389 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7741 -3.9075 -1.4496 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5905 -3.8603 -1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2222 -3.0146 -2.1213 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5689 -4.6401 -0.5293 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9213 -5.8108 0.1163 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9664 -6.5868 0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2807 -6.7896 -0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3681 -7.9024 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7240 -5.0468 -1.2887 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8929 -4.3296 -1.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1315 -4.0345 -2.7942 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9134 -3.8549 -0.5468 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8635 -4.5731 0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7360 -2.4194 -0.4803 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7233 -1.4438 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5290 -1.2758 0.9851 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.3794 -0.1054 1.7766 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4409 0.9410 1.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9270 1.2374 2.9347 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9706 1.7495 0.6261 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1084 2.5020 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7552 3.5605 0.7859 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3842 3.1524 2.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9047 4.1536 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9944 2.7567 1.1183 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1981 3.5947 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4506 4.4392 0.9373 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1647 3.5776 -1.1011 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9421 4.7769 -1.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3998 6.0806 -1.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7444 6.7584 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2299 7.9953 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3516 8.6023 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9986 7.9393 -1.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5164 6.6994 -2.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8426 3.5775 -1.7171 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5719 3.6273 -1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1017 4.6731 -1.4270 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0948 2.6444 -0.2587 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2354 3.2827 0.4600 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3183 3.8375 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7082 4.4765 1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9631 5.0416 1.9796 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4489 1.4848 -1.0486 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5559 0.6783 -1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1911 0.7244 -2.2620 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1524 -0.2405 -0.1416 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5687 -0.5919 -0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4506 0.6910 -0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8611 0.3435 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2936 -0.1632 -1.9424 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6039 -0.6560 -1.7754 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8524 -1.1281 -1.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6945 -1.6038 -2.4298 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4162 -1.1019 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3748 -2.1858 0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6881 -2.0904 1.9115 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0539 -0.8900 2.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1087 0.2272 1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7764 0.0873 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8949 1.3382 -0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6108 1.2745 -1.7288 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3061 2.5788 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6152 2.6814 1.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0295 3.9563 1.8820 N 0 0 0 0 0 0 0 0 0 0 0 0
12.4685 4.2181 1.8403 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5332 1.5355 2.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8113 1.5666 3.4595 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2944 -1.2516 0.3712 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3982 -2.6281 0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0932 -3.1291 1.6201 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3638 -7.4457 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8160 -6.3224 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1929 -7.1728 0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9905 -4.9022 -1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6203 -5.9512 -1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9969 -5.4246 0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6929 -4.8119 1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6256 -4.0559 0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3072 -3.1773 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6372 -2.9850 -1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1627 -4.2499 -2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8410 -3.9356 0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2224 -5.4544 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7592 -6.9744 0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4932 -7.4139 1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4498 -5.9570 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3654 -6.3188 -1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1174 -7.2729 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2140 -8.2628 -0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8148 -7.5458 0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2898 -8.7512 0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6407 -6.0190 -1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9322 -4.1328 -0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7061 -5.6645 0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0127 -4.1758 1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7889 -4.3837 1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7535 -2.0092 -0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2607 -2.1263 1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0245 -2.7567 0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1960 -0.3235 2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6843 -2.1245 1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2153 -1.7155 2.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9937 -1.6048 -1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4388 0.0342 -0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2078 -2.2433 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.1661 -1.9042 -1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1625 -0.0181 2.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3675 -0.8441 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 1 0
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M END
PDB for NP0016673 (Albucyclone A)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 3.942 -6.699 -0.263 0.00 0.00 C+0 HETATM 2 C UNK 0 3.298 -5.573 -0.991 0.00 0.00 C+0 HETATM 3 C UNK 0 2.597 -4.705 0.057 0.00 0.00 C+0 HETATM 4 C UNK 0 3.624 -4.174 1.041 0.00 0.00 C+0 HETATM 5 C UNK 0 1.833 -3.587 -0.539 0.00 0.00 C+0 HETATM 6 N UNK 0 0.774 -3.908 -1.450 0.00 0.00 N+0 HETATM 7 C UNK 0 -0.591 -3.860 -1.369 0.00 0.00 C+0 HETATM 8 O UNK 0 -1.222 -3.015 -2.121 0.00 0.00 O+0 HETATM 9 C UNK 0 -1.569 -4.640 -0.529 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.921 -5.811 0.116 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.966 -6.587 0.901 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.281 -6.790 -0.824 0.00 0.00 C+0 HETATM 13 C UNK 0 0.368 -7.902 -0.073 0.00 0.00 C+0 HETATM 14 N UNK 0 -2.724 -5.047 -1.289 0.00 0.00 N+0 HETATM 15 C UNK 0 -3.893 -4.330 -1.540 0.00 0.00 C+0 HETATM 16 O UNK 0 -4.131 -4.035 -2.794 0.00 0.00 O+0 HETATM 17 C UNK 0 -4.913 -3.855 -0.547 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.864 -4.573 0.756 0.00 0.00 C+0 HETATM 19 N UNK 0 -4.736 -2.419 -0.480 0.00 0.00 N+0 HETATM 20 C UNK 0 -5.723 -1.444 -0.211 0.00 0.00 C+0 HETATM 21 O UNK 0 -5.914 -0.590 -1.189 0.00 0.00 O+0 HETATM 22 C UNK 0 -6.529 -1.276 0.985 0.00 0.00 C+0 HETATM 23 C UNK 0 -8.016 -1.619 0.713 0.00 0.00 C+0 HETATM 24 C UNK 0 -8.832 -1.382 1.942 0.00 0.00 C+0 HETATM 25 C UNK 0 -8.528 -1.065 -0.554 0.00 0.00 C+0 HETATM 26 C UNK 0 -9.982 -1.453 -0.747 0.00 0.00 C+0 HETATM 27 N UNK 0 -6.379 -0.105 1.777 0.00 0.00 N+0 HETATM 28 C UNK 0 -5.441 0.941 1.788 0.00 0.00 C+0 HETATM 29 O UNK 0 -4.927 1.237 2.935 0.00 0.00 O+0 HETATM 30 C UNK 0 -4.971 1.750 0.626 0.00 0.00 C+0 HETATM 31 C UNK 0 -6.108 2.502 -0.006 0.00 0.00 C+0 HETATM 32 C UNK 0 -6.755 3.561 0.786 0.00 0.00 C+0 HETATM 33 C UNK 0 -7.384 3.152 2.078 0.00 0.00 C+0 HETATM 34 C UNK 0 -7.905 4.154 -0.048 0.00 0.00 C+0 HETATM 35 N UNK 0 -3.994 2.757 1.118 0.00 0.00 N+0 HETATM 36 C UNK 0 -3.198 3.595 0.336 0.00 0.00 C+0 HETATM 37 O UNK 0 -2.451 4.439 0.937 0.00 0.00 O+0 HETATM 38 C UNK 0 -3.165 3.578 -1.101 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.942 4.777 -1.639 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.400 6.081 -1.222 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.744 6.758 -0.064 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.230 7.995 0.224 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.352 8.602 -0.637 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.999 7.939 -1.795 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.516 6.699 -2.074 0.00 0.00 C+0 HETATM 46 N UNK 0 -1.843 3.578 -1.717 0.00 0.00 N+0 HETATM 47 C UNK 0 -0.572 3.627 -1.137 0.00 0.00 C+0 HETATM 48 O UNK 0 0.102 4.673 -1.427 0.00 0.00 O+0 HETATM 49 C UNK 0 0.095 2.644 -0.259 0.00 0.00 C+0 HETATM 50 C UNK 0 1.235 3.283 0.460 0.00 0.00 C+0 HETATM 51 C UNK 0 2.318 3.837 -0.405 0.00 0.00 C+0 HETATM 52 C UNK 0 0.708 4.476 1.281 0.00 0.00 C+0 HETATM 53 C UNK 0 1.963 5.042 1.980 0.00 0.00 C+0 HETATM 54 N UNK 0 0.449 1.485 -1.049 0.00 0.00 N+0 HETATM 55 C UNK 0 1.556 0.678 -1.129 0.00 0.00 C+0 HETATM 56 O UNK 0 2.191 0.724 -2.262 0.00 0.00 O+0 HETATM 57 C UNK 0 2.152 -0.241 -0.142 0.00 0.00 C+0 HETATM 58 C UNK 0 3.569 -0.592 -0.443 0.00 0.00 C+0 HETATM 59 C UNK 0 4.451 0.691 -0.383 0.00 0.00 C+0 HETATM 60 C UNK 0 5.861 0.344 -0.555 0.00 0.00 C+0 HETATM 61 C UNK 0 6.294 -0.163 -1.942 0.00 0.00 C+0 HETATM 62 N UNK 0 7.604 -0.656 -1.775 0.00 0.00 N+0 HETATM 63 C UNK 0 8.852 -1.128 -1.628 0.00 0.00 C+0 HETATM 64 O UNK 0 9.694 -1.604 -2.430 0.00 0.00 O+0 HETATM 65 C UNK 0 9.416 -1.102 -0.223 0.00 0.00 C+0 HETATM 66 C UNK 0 9.375 -2.186 0.582 0.00 0.00 C+0 HETATM 67 N UNK 0 9.688 -2.090 1.912 0.00 0.00 N+0 HETATM 68 C UNK 0 10.054 -0.890 2.446 0.00 0.00 C+0 HETATM 69 C UNK 0 10.109 0.227 1.655 0.00 0.00 C+0 HETATM 70 C UNK 0 9.776 0.087 0.305 0.00 0.00 C+0 HETATM 71 C UNK 0 9.895 1.338 -0.488 0.00 0.00 C+0 HETATM 72 O UNK 0 9.611 1.274 -1.729 0.00 0.00 O+0 HETATM 73 C UNK 0 10.306 2.579 0.064 0.00 0.00 C+0 HETATM 74 C UNK 0 10.615 2.681 1.352 0.00 0.00 C+0 HETATM 75 N UNK 0 11.030 3.956 1.882 0.00 0.00 N+0 HETATM 76 C UNK 0 12.469 4.218 1.840 0.00 0.00 C+0 HETATM 77 C UNK 0 10.533 1.536 2.219 0.00 0.00 C+0 HETATM 78 O UNK 0 10.811 1.567 3.459 0.00 0.00 O+0 HETATM 79 N UNK 0 1.294 -1.252 0.371 0.00 0.00 N+0 HETATM 80 C UNK 0 1.398 -2.628 0.502 0.00 0.00 C+0 HETATM 81 O UNK 0 1.093 -3.129 1.620 0.00 0.00 O+0 HETATM 82 H UNK 0 4.364 -7.446 -1.001 0.00 0.00 H+0 HETATM 83 H UNK 0 4.816 -6.322 0.324 0.00 0.00 H+0 HETATM 84 H UNK 0 3.193 -7.173 0.393 0.00 0.00 H+0 HETATM 85 H UNK 0 3.990 -4.902 -1.508 0.00 0.00 H+0 HETATM 86 H UNK 0 2.620 -5.951 -1.769 0.00 0.00 H+0 HETATM 87 H UNK 0 1.997 -5.425 0.658 0.00 0.00 H+0 HETATM 88 H UNK 0 3.693 -4.812 1.972 0.00 0.00 H+0 HETATM 89 H UNK 0 4.626 -4.056 0.569 0.00 0.00 H+0 HETATM 90 H UNK 0 3.307 -3.177 1.376 0.00 0.00 H+0 HETATM 91 H UNK 0 2.637 -2.985 -1.111 0.00 0.00 H+0 HETATM 92 H UNK 0 1.163 -4.250 -2.405 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.841 -3.936 0.290 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.222 -5.454 0.915 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.759 -6.974 0.231 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.493 -7.414 1.484 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.450 -5.957 1.661 0.00 0.00 H+0 HETATM 98 H UNK 0 0.365 -6.319 -1.571 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.117 -7.273 -1.418 0.00 0.00 H+0 HETATM 100 H UNK 0 1.214 -8.263 -0.746 0.00 0.00 H+0 HETATM 101 H UNK 0 0.815 -7.546 0.879 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.290 -8.751 0.025 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.641 -6.019 -1.719 0.00 0.00 H+0 HETATM 104 H UNK 0 -5.932 -4.133 -0.996 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.706 -5.665 0.616 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.013 -4.176 1.332 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.789 -4.384 1.367 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.753 -2.009 -0.654 0.00 0.00 H+0 HETATM 109 H UNK 0 -6.261 -2.126 1.706 0.00 0.00 H+0 HETATM 110 H UNK 0 -8.024 -2.757 0.562 0.00 0.00 H+0 HETATM 111 H UNK 0 -9.196 -0.324 2.021 0.00 0.00 H+0 HETATM 112 H UNK 0 -9.684 -2.124 1.918 0.00 0.00 H+0 HETATM 113 H UNK 0 -8.215 -1.716 2.815 0.00 0.00 H+0 HETATM 114 H UNK 0 -7.994 -1.605 -1.403 0.00 0.00 H+0 HETATM 115 H UNK 0 -8.439 0.034 -0.673 0.00 0.00 H+0 HETATM 116 H UNK 0 -10.208 -2.243 -0.001 0.00 0.00 H+0 HETATM 117 H UNK 0 -10.650 -0.564 -0.575 0.00 0.00 H+0 HETATM 118 H UNK 0 -10.166 -1.904 -1.741 0.00 0.00 H+0 HETATM 119 H UNK 0 -7.162 -0.018 2.532 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.378 1.121 -0.019 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.999 2.740 -1.054 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.936 1.662 -0.046 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.038 4.426 0.932 0.00 0.00 H+0 HETATM 124 H UNK 0 -8.236 3.872 2.350 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.670 3.349 2.942 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.853 2.172 2.095 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.816 5.240 -0.199 0.00 0.00 H+0 HETATM 128 H UNK 0 -8.864 3.872 0.442 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.931 3.666 -1.058 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.924 2.818 2.152 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.674 2.685 -1.546 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.959 4.737 -1.194 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.111 4.704 -2.726 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.442 6.269 0.593 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.505 8.557 1.126 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.956 9.585 -0.414 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.296 8.474 -2.438 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.193 6.214 -3.009 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.933 3.528 -2.812 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.636 2.277 0.525 0.00 0.00 H+0 HETATM 141 H UNK 0 1.620 2.613 1.262 0.00 0.00 H+0 HETATM 142 H UNK 0 2.221 4.957 -0.590 0.00 0.00 H+0 HETATM 143 H UNK 0 2.374 3.269 -1.359 0.00 0.00 H+0 HETATM 144 H UNK 0 3.348 3.744 0.033 0.00 0.00 H+0 HETATM 145 H UNK 0 0.091 4.018 2.075 0.00 0.00 H+0 HETATM 146 H UNK 0 0.244 5.265 0.719 0.00 0.00 H+0 HETATM 147 H UNK 0 1.652 5.337 3.015 0.00 0.00 H+0 HETATM 148 H UNK 0 2.736 4.259 2.110 0.00 0.00 H+0 HETATM 149 H UNK 0 2.436 5.843 1.421 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.375 1.221 -1.714 0.00 0.00 H+0 HETATM 151 H UNK 0 2.336 0.423 0.845 0.00 0.00 H+0 HETATM 152 H UNK 0 4.067 -1.304 0.179 0.00 0.00 H+0 HETATM 153 H UNK 0 3.593 -0.863 -1.544 0.00 0.00 H+0 HETATM 154 H UNK 0 4.284 1.165 0.625 0.00 0.00 H+0 HETATM 155 H UNK 0 4.147 1.406 -1.162 0.00 0.00 H+0 HETATM 156 H UNK 0 6.094 -0.515 0.146 0.00 0.00 H+0 HETATM 157 H UNK 0 6.544 1.191 -0.343 0.00 0.00 H+0 HETATM 158 H UNK 0 5.645 -0.969 -2.284 0.00 0.00 H+0 HETATM 159 H UNK 0 6.310 0.757 -2.558 0.00 0.00 H+0 HETATM 160 H UNK 0 7.712 -0.777 -3.132 0.00 0.00 H+0 HETATM 161 H UNK 0 9.086 -3.177 0.190 0.00 0.00 H+0 HETATM 162 H UNK 0 10.293 -0.828 3.485 0.00 0.00 H+0 HETATM 163 H UNK 0 10.392 3.520 -0.508 0.00 0.00 H+0 HETATM 164 H UNK 0 10.360 4.606 2.255 0.00 0.00 H+0 HETATM 165 H UNK 0 12.970 3.523 1.129 0.00 0.00 H+0 HETATM 166 H UNK 0 12.914 4.124 2.847 0.00 0.00 H+0 HETATM 167 H UNK 0 12.702 5.226 1.461 0.00 0.00 H+0 HETATM 168 H UNK 0 0.368 -0.844 0.762 0.00 0.00 H+0 CONECT 1 2 82 83 84 CONECT 2 1 3 85 86 CONECT 3 2 4 5 87 CONECT 4 3 88 89 90 CONECT 5 3 6 80 91 CONECT 6 5 7 92 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 14 93 CONECT 10 9 11 12 94 CONECT 11 10 95 96 97 CONECT 12 10 13 98 99 CONECT 13 12 100 101 102 CONECT 14 9 15 103 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 19 104 CONECT 18 17 105 106 107 CONECT 19 17 20 108 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 27 109 CONECT 23 22 24 25 110 CONECT 24 23 111 112 113 CONECT 25 23 26 114 115 CONECT 26 25 116 117 118 CONECT 27 22 28 119 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 35 120 CONECT 31 30 32 121 122 CONECT 32 31 33 34 123 CONECT 33 32 124 125 126 CONECT 34 32 127 128 129 CONECT 35 30 36 130 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 46 131 CONECT 39 38 40 132 133 CONECT 40 39 41 45 CONECT 41 40 42 134 CONECT 42 41 43 135 CONECT 43 42 44 136 CONECT 44 43 45 137 CONECT 45 44 40 138 CONECT 46 38 47 139 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 54 140 CONECT 50 49 51 52 141 CONECT 51 50 142 143 144 CONECT 52 50 53 145 146 CONECT 53 52 147 148 149 CONECT 54 49 55 150 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 79 151 CONECT 58 57 59 152 153 CONECT 59 58 60 154 155 CONECT 60 59 61 156 157 CONECT 61 60 62 158 159 CONECT 62 61 63 160 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 70 CONECT 66 65 67 161 CONECT 67 66 68 CONECT 68 67 69 162 CONECT 69 68 70 77 CONECT 70 69 71 65 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 163 CONECT 74 73 75 77 CONECT 75 74 76 164 CONECT 76 75 165 166 167 CONECT 77 74 78 69 CONECT 78 77 CONECT 79 57 80 168 CONECT 80 79 81 5 CONECT 81 80 CONECT 82 1 CONECT 83 1 CONECT 84 1 CONECT 85 2 CONECT 86 2 CONECT 87 3 CONECT 88 4 CONECT 89 4 CONECT 90 4 CONECT 91 5 CONECT 92 6 CONECT 93 9 CONECT 94 10 CONECT 95 11 CONECT 96 11 CONECT 97 11 CONECT 98 12 CONECT 99 12 CONECT 100 13 CONECT 101 13 CONECT 102 13 CONECT 103 14 CONECT 104 17 CONECT 105 18 CONECT 106 18 CONECT 107 18 CONECT 108 19 CONECT 109 22 CONECT 110 23 CONECT 111 24 CONECT 112 24 CONECT 113 24 CONECT 114 25 CONECT 115 25 CONECT 116 26 CONECT 117 26 CONECT 118 26 CONECT 119 27 CONECT 120 30 CONECT 121 31 CONECT 122 31 CONECT 123 32 CONECT 124 33 CONECT 125 33 CONECT 126 33 CONECT 127 34 CONECT 128 34 CONECT 129 34 CONECT 130 35 CONECT 131 38 CONECT 132 39 CONECT 133 39 CONECT 134 41 CONECT 135 42 CONECT 136 43 CONECT 137 44 CONECT 138 45 CONECT 139 46 CONECT 140 49 CONECT 141 50 CONECT 142 51 CONECT 143 51 CONECT 144 51 CONECT 145 52 CONECT 146 52 CONECT 147 53 CONECT 148 53 CONECT 149 53 CONECT 150 54 CONECT 151 57 CONECT 152 58 CONECT 153 58 CONECT 154 59 CONECT 155 59 CONECT 156 60 CONECT 157 60 CONECT 158 61 CONECT 159 61 CONECT 160 62 CONECT 161 66 CONECT 162 68 CONECT 163 73 CONECT 164 75 CONECT 165 76 CONECT 166 76 CONECT 167 76 CONECT 168 79 MASTER 0 0 0 0 0 0 0 0 168 0 342 0 END SMILES for NP0016673 (Albucyclone A)[H]N(C(=O)C1=C([H])N=C([H])C2=C1C(=O)C([H])=C(N([H])C([H])([H])[H])C2=O)C([H])([H])C([H])([H])C([H])([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])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0016673 (Albucyclone A)InChI=1S/C59H87N11O11/c1-13-32(7)46-56(78)63-36(11)51(73)67-49(35(10)16-4)59(81)70-48(34(9)15-3)57(79)64-40(24-20-21-25-62-52(74)39-30-61-29-38-45(39)44(71)28-41(60-12)50(38)72)53(75)68-47(33(8)14-2)58(80)66-43(27-37-22-18-17-19-23-37)54(76)65-42(26-31(5)6)55(77)69-46/h17-19,22-23,28-36,40,42-43,46-49,60H,13-16,20-21,24-27H2,1-12H3,(H,62,74)(H,63,78)(H,64,79)(H,65,76)(H,66,80)(H,67,73)(H,68,75)(H,69,77)(H,70,81)/t32-,33-,34+,35-,36+,40-,42+,43+,46-,47-,48+,49-/m0/s1 3D Structure for NP0016673 (Albucyclone A) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C59H87N11O11 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1126.4110 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1125.65865 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-{4-[(2S,5S,8R,11R,14S,17R,20S,23R)-8-benzyl-23-[(2R)-butan-2-yl]-5,14,20-tris[(2S)-butan-2-yl]-17-methyl-11-(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19,22-octaazacyclotetracosan-2-yl]butyl}-7-(methylamino)-5,8-dioxo-5,8-dihydroisoquinoline-4-carboxamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-{4-[(2S,5S,8R,11R,14S,17R,20S,23R)-8-benzyl-23-[(2R)-butan-2-yl]-5,14,20-tris[(2S)-butan-2-yl]-17-methyl-11-(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19,22-octaazacyclotetracosan-2-yl]butyl}-7-(methylamino)-5,8-dioxoisoquinoline-4-carboxamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)C2=C3C(=O)C=C(NC)C(=O)C3=CN=C2)NC(=O)C(NC(=O)C(NC(=O)[C@@H](C)NC1=O)C(C)CC)C(C)CC)[C@@H](C)CC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H87N11O11/c1-13-32(7)46-56(78)63-36(11)51(73)67-49(35(10)16-4)59(81)70-48(34(9)15-3)57(79)64-40(24-20-21-25-62-52(74)39-30-61-29-38-45(39)44(71)28-41(60-12)50(38)72)53(75)68-47(33(8)14-2)58(80)66-43(27-37-22-18-17-19-23-37)54(76)65-42(26-31(5)6)55(77)69-46/h17-19,22-23,28-36,40,42-43,46-49,60H,13-16,20-21,24-27H2,1-12H3,(H,62,74)(H,63,78)(H,64,79)(H,65,76)(H,66,80)(H,67,73)(H,68,75)(H,69,77)(H,70,81)/t32-,33-,34?,35?,36+,40-,42+,43+,46-,47-,48?,49?/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NNJZDMYXHVORFJ-CSDXOVPGSA-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 | NPA022828 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445568 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139590161 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
