Showing NP-Card for Albucyclone C (NP0016675)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:35:21 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:23:21 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0016675 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Albucyclone C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Albucyclone C belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Albucyclone C is found in Streptomyces sp. JAMM992. Based on a literature review very few articles have been published on Albucyclone C. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0016675 (Albucyclone C)
Mrv1652307042107223D
165168 0 0 0 0 999 V2000
0.6637 6.7191 1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9352 6.0497 0.8323 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1758 4.6877 1.3605 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5142 4.2318 0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0615 3.7005 1.3127 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5185 2.4386 1.8483 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3530 1.1180 1.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4702 0.4672 2.2378 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0227 0.1960 0.5435 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6128 0.9495 -0.5600 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3722 0.3279 -1.6453 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6998 -0.2673 -1.3517 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8932 -1.4649 -0.5227 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3745 -1.6613 -0.4612 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1427 -0.7289 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6877 0.2998 0.8408 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5935 -0.8495 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0753 -1.8253 1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3970 -1.9600 1.2748 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2382 -1.1815 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7956 -0.2053 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4190 -0.0471 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9459 1.0034 -1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7187 1.1578 -1.4328 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9155 1.8417 -2.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2222 1.6913 -1.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0925 2.5513 -2.6257 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9379 3.5308 -1.9437 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7437 0.6477 -1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9851 0.5105 -0.9164 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9008 -0.6474 0.0733 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5133 -1.9041 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5953 -1.9936 1.1496 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1867 -3.2068 0.3038 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4993 -3.9662 1.5409 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3516 -4.3238 2.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5196 -3.2058 2.4100 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7897 -4.0334 3.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6586 -3.9470 -0.8133 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6243 -4.4522 -1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2235 -3.8837 -2.0810 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4141 -5.4853 -0.4453 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6353 -6.6898 -1.3600 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4716 -7.7154 -0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1882 -6.3813 -2.6925 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3234 -7.7237 -3.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6012 -5.1655 0.2870 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3773 -4.0783 0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2077 -3.5132 1.7327 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4395 -3.3324 -0.1510 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6925 -3.8146 -1.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6849 -3.5890 0.5548 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8210 -2.7898 0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9431 -3.3229 0.3039 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9749 -1.4202 1.1737 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2620 -0.8022 0.6725 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4394 -1.6242 1.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3749 -0.9620 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8421 -0.5768 1.2334 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6124 0.7302 0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5812 1.6787 1.6616 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3819 1.2168 -0.6141 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2663 2.3742 -0.8319 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2546 3.0398 -2.1696 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9604 3.6294 -2.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2752 4.1945 -2.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0189 1.2331 -0.9825 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8422 1.6751 -0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9883 0.7888 0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2851 3.0751 -0.1502 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0112 3.5829 1.0004 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7672 4.9104 1.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0951 5.0317 2.7661 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8722 6.2638 3.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3440 7.3970 2.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0230 7.3020 1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2214 6.0501 0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8774 3.0467 -0.3039 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2770 3.6580 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8550 4.3905 -0.8508 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6268 7.6889 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6355 7.0687 2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2461 6.1934 0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 6.7070 1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1678 6.1781 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3556 4.8403 2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2127 5.1029 1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8413 3.3762 1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4634 3.9927 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3503 4.1150 2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1374 2.6373 2.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7475 -0.4375 1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8735 1.6538 -1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3943 1.6372 -0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7848 -0.4998 -2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5080 1.0594 -2.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2955 -0.3240 -2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2784 0.5904 -0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4332 -2.3910 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6341 -1.3563 0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7564 -2.4763 -0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3963 -2.4433 1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3081 -1.3131 0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5072 2.6130 -2.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1372 2.5031 -3.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9757 3.4015 -2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6018 4.5752 -2.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8351 3.3987 -0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3533 -0.1326 -0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2631 -2.8487 -0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0897 -4.9130 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4090 -3.7317 3.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5916 -4.1442 1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4022 -5.4149 2.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4663 -3.1883 1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2073 -2.1916 2.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6562 -5.1090 3.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1974 -3.6993 4.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8563 -3.8940 3.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4174 -4.1161 -1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7116 -5.9612 0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6396 -7.2018 -1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0599 -7.8872 0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2827 -8.6926 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5445 -7.4547 -0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1800 -5.9406 -2.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4378 -5.8273 -3.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1885 -7.5704 -4.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5351 -8.4329 -3.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3371 -8.1557 -3.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9606 -6.1038 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1815 -2.2529 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5986 -3.2258 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8876 -3.4936 -2.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9469 -4.8718 -1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7103 -4.5503 1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2546 -1.5775 2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4211 0.2269 1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1215 -2.2957 2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9654 -2.1633 0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2139 -0.9275 1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4546 -1.4076 -1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2760 -1.5344 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5066 0.0452 -1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0040 -1.0310 1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8919 0.3818 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2256 3.1915 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3652 2.0326 -0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6507 2.3563 -2.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1737 2.8847 -2.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6404 4.4982 -1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1345 4.0736 -3.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5839 4.4904 -3.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1897 3.8243 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8110 5.0661 -1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8325 0.7292 -1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6373 3.7380 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1277 2.8124 1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1164 3.6682 0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7393 4.1202 3.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3474 6.3046 4.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1719 8.3797 3.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3598 8.2220 1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7440 5.9456 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6415 2.2128 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
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9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
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14 15 1 0 0 0 0
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15 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
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9 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
34 39 1 0 0 0 0
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43 45 1 0 0 0 0
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42 47 1 0 0 0 0
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53 54 2 0 0 0 0
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62 63 1 0 0 0 0
63 64 1 0 0 0 0
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67 68 1 0 0 0 0
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71 72 1 0 0 0 0
72 73 2 0 0 0 0
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76 77 2 0 0 0 0
70 78 1 0 0 0 0
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79 5 1 0 0 0 0
22 17 1 0 0 0 0
77 72 1 0 0 0 0
29 21 1 0 0 0 0
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78165 1 0 0 0 0
M END
3D MOL for NP0016675 (Albucyclone C)
RDKit 3D
165168 0 0 0 0 0 0 0 0999 V2000
0.6637 6.7191 1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9352 6.0497 0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1758 4.6877 1.3605 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5142 4.2318 0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0615 3.7005 1.3127 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5185 2.4386 1.8483 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3530 1.1180 1.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4702 0.4672 2.2378 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0227 0.1960 0.5435 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6128 0.9495 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3722 0.3279 -1.6453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6998 -0.2673 -1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8932 -1.4649 -0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3745 -1.6613 -0.4612 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1427 -0.7289 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6877 0.2998 0.8408 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5935 -0.8495 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0753 -1.8253 1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3970 -1.9600 1.2748 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2382 -1.1815 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7956 -0.2053 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4190 -0.0471 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9459 1.0034 -1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7187 1.1578 -1.4328 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9155 1.8417 -2.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2222 1.6913 -1.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0925 2.5513 -2.6257 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9379 3.5308 -1.9437 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7437 0.6477 -1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9851 0.5105 -0.9164 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9008 -0.6474 0.0733 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5133 -1.9041 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5953 -1.9936 1.1496 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1867 -3.2068 0.3038 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4993 -3.9662 1.5409 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3516 -4.3238 2.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5196 -3.2058 2.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7897 -4.0334 3.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6586 -3.9470 -0.8133 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6243 -4.4522 -1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2235 -3.8837 -2.0810 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4141 -5.4853 -0.4453 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6353 -6.6898 -1.3600 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4716 -7.7154 -0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1882 -6.3813 -2.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3234 -7.7237 -3.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0016675 (Albucyclone C)
Mrv1652307042107223D
165168 0 0 0 0 999 V2000
0.6637 6.7191 1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9352 6.0497 0.8323 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1758 4.6877 1.3605 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5142 4.2318 0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0615 3.7005 1.3127 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5185 2.4386 1.8483 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3530 1.1180 1.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4702 0.4672 2.2378 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0227 0.1960 0.5435 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6128 0.9495 -0.5600 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3722 0.3279 -1.6453 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6998 -0.2673 -1.3517 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8932 -1.4649 -0.5227 C 0 0 2 0 0 0 0 0 0 0 0 0
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7.1427 -0.7289 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6877 0.2998 0.8408 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1815 -2.2529 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5986 -3.2258 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8876 -3.4936 -2.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9469 -4.8718 -1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7103 -4.5503 1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2546 -1.5775 2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4211 0.2269 1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1215 -2.2957 2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9654 -2.1633 0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2139 -0.9275 1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4546 -1.4076 -1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2760 -1.5344 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0040 -1.0310 1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8919 0.3818 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2256 3.1915 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3652 2.0326 -0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6507 2.3563 -2.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1737 2.8847 -2.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6404 4.4982 -1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1345 4.0736 -3.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5839 4.4904 -3.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1897 3.8243 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8110 5.0661 -1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8325 0.7292 -1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6373 3.7380 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1277 2.8124 1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1164 3.6682 0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7393 4.1202 3.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3474 6.3046 4.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1719 8.3797 3.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3598 8.2220 1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7440 5.9456 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6415 2.2128 -1.0460 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
3 5 1 0 0 0 0
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
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
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17 18 2 0 0 0 0
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19 20 2 0 0 0 0
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22 23 1 0 0 0 0
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25 26 2 0 0 0 0
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26 29 1 0 0 0 0
29 30 2 0 0 0 0
9 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
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34 35 1 0 0 0 0
35 36 1 0 0 0 0
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37 38 1 0 0 0 0
34 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
42 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
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
55 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
62 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
70 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
79 5 1 0 0 0 0
22 17 1 0 0 0 0
77 72 1 0 0 0 0
29 21 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
2 84 1 0 0 0 0
2 85 1 0 0 0 0
3 86 1 1 0 0 0
4 87 1 0 0 0 0
4 88 1 0 0 0 0
4 89 1 0 0 0 0
5 90 1 1 0 0 0
6 91 1 0 0 0 0
9 92 1 1 0 0 0
10 93 1 0 0 0 0
10 94 1 0 0 0 0
11 95 1 0 0 0 0
11 96 1 0 0 0 0
12 97 1 0 0 0 0
12 98 1 0 0 0 0
13 99 1 0 0 0 0
13100 1 0 0 0 0
14101 1 0 0 0 0
18102 1 0 0 0 0
20103 1 0 0 0 0
25104 1 0 0 0 0
27105 1 0 0 0 0
28106 1 0 0 0 0
28107 1 0 0 0 0
28108 1 0 0 0 0
31109 1 0 0 0 0
34110 1 6 0 0 0
35111 1 6 0 0 0
36112 1 0 0 0 0
36113 1 0 0 0 0
36114 1 0 0 0 0
37115 1 0 0 0 0
37116 1 0 0 0 0
38117 1 0 0 0 0
38118 1 0 0 0 0
38119 1 0 0 0 0
39120 1 0 0 0 0
42121 1 1 0 0 0
43122 1 6 0 0 0
44123 1 0 0 0 0
44124 1 0 0 0 0
44125 1 0 0 0 0
45126 1 0 0 0 0
45127 1 0 0 0 0
46128 1 0 0 0 0
46129 1 0 0 0 0
46130 1 0 0 0 0
47131 1 0 0 0 0
50132 1 6 0 0 0
51133 1 0 0 0 0
51134 1 0 0 0 0
51135 1 0 0 0 0
52136 1 0 0 0 0
55137 1 1 0 0 0
56138 1 6 0 0 0
57139 1 0 0 0 0
57140 1 0 0 0 0
57141 1 0 0 0 0
58142 1 0 0 0 0
58143 1 0 0 0 0
58144 1 0 0 0 0
59145 1 0 0 0 0
62146 1 6 0 0 0
63147 1 0 0 0 0
63148 1 0 0 0 0
64149 1 6 0 0 0
65150 1 0 0 0 0
65151 1 0 0 0 0
65152 1 0 0 0 0
66153 1 0 0 0 0
66154 1 0 0 0 0
66155 1 0 0 0 0
67156 1 0 0 0 0
70157 1 6 0 0 0
71158 1 0 0 0 0
71159 1 0 0 0 0
73160 1 0 0 0 0
74161 1 0 0 0 0
75162 1 0 0 0 0
76163 1 0 0 0 0
77164 1 0 0 0 0
78165 1 0 0 0 0
M END
> <DATABASE_ID>
NP0016675
> <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])[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/C58H85N11O11/c1-13-32(8)46-57(79)65-42(26-36-21-17-16-18-22-36)53(75)64-41(25-30(4)5)54(76)66-45(31(6)7)55(77)62-35(11)50(72)67-48(34(10)15-3)58(80)69-47(33(9)14-2)56(78)63-39(52(74)68-46)23-19-20-24-61-51(73)38-29-60-28-37-44(38)43(70)27-40(59-12)49(37)71/h16-18,21-22,27-35,39,41-42,45-48,59H,13-15,19-20,23-26H2,1-12H3,(H,61,73)(H,62,77)(H,63,78)(H,64,75)(H,65,79)(H,66,76)(H,67,72)(H,68,74)(H,69,80)/t32-,33+,34-,35+,39-,41+,42+,45-,46-,47+,48-/m0/s1
> <INCHI_KEY>
MZXLCSYPHNYTBV-LPVKFXBTSA-N
> <FORMULA>
C58H85N11O11
> <MOLECULAR_WEIGHT>
1112.384
> <EXACT_MASS>
1111.643002601
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
165
> <JCHEM_AVERAGE_POLARIZABILITY>
122.69151499314674
> <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]-5,20-bis[(2S)-butan-2-yl]-17-methyl-11-(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-14-(propan-2-yl)-1,4,7,10,13,16,19,22-octaazacyclotetracosan-2-yl]butyl}-7-(methylamino)-5,8-dioxo-5,8-dihydroisoquinoline-4-carboxamide
> <ALOGPS_LOGP>
3.02
> <JCHEM_LOGP>
2.6232332876666673
> <ALOGPS_LOGS>
-5.04
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.854334865617297
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.461623048280119
> <JCHEM_POLAR_SURFACE_AREA>
320.9599999999999
> <JCHEM_REFRACTIVITY>
300.2515000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.03e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[(2S,5S,8R,11R,14S,17R,20S,23R)-8-benzyl-23-[(2R)-butan-2-yl]-5,20-bis[(2S)-butan-2-yl]-14-isopropyl-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 NP0016675 (Albucyclone C)
RDKit 3D
165168 0 0 0 0 0 0 0 0999 V2000
0.6637 6.7191 1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9352 6.0497 0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1758 4.6877 1.3605 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5142 4.2318 0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0615 3.7005 1.3127 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5185 2.4386 1.8483 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3530 1.1180 1.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4702 0.4672 2.2378 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0227 0.1960 0.5435 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6128 0.9495 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3722 0.3279 -1.6453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6998 -0.2673 -1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8932 -1.4649 -0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3745 -1.6613 -0.4612 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1427 -0.7289 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6877 0.2998 0.8408 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5935 -0.8495 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0753 -1.8253 1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3970 -1.9600 1.2748 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2382 -1.1815 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7956 -0.2053 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4190 -0.0471 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9459 1.0034 -1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7187 1.1578 -1.4328 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9155 1.8417 -2.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2222 1.6913 -1.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0925 2.5513 -2.6257 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9379 3.5308 -1.9437 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7437 0.6477 -1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9851 0.5105 -0.9164 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9008 -0.6474 0.0733 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5133 -1.9041 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5953 -1.9936 1.1496 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1867 -3.2068 0.3038 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4993 -3.9662 1.5409 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3516 -4.3238 2.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5196 -3.2058 2.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7897 -4.0334 3.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6586 -3.9470 -0.8133 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6243 -4.4522 -1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2235 -3.8837 -2.0810 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4141 -5.4853 -0.4453 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6353 -6.6898 -1.3600 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4716 -7.7154 -0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1882 -6.3813 -2.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3234 -7.7237 -3.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6012 -5.1655 0.2870 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3773 -4.0783 0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2077 -3.5132 1.7327 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4395 -3.3324 -0.1510 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6925 -3.8146 -1.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6849 -3.5890 0.5548 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8210 -2.7898 0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9431 -3.3229 0.3039 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9749 -1.4202 1.1737 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2620 -0.8022 0.6725 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4394 -1.6242 1.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3749 -0.9620 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8421 -0.5768 1.2334 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6124 0.7302 0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5812 1.6787 1.6616 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3819 1.2168 -0.6141 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2663 2.3742 -0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2546 3.0398 -2.1696 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9604 3.6294 -2.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2752 4.1945 -2.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0189 1.2331 -0.9825 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8422 1.6751 -0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9883 0.7888 0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2851 3.0751 -0.1502 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0112 3.5829 1.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7672 4.9104 1.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0951 5.0317 2.7661 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8722 6.2638 3.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3440 7.3970 2.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0230 7.3020 1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2214 6.0501 0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8774 3.0467 -0.3039 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2770 3.6580 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8550 4.3905 -0.8508 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6268 7.6889 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6355 7.0687 2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2461 6.1934 0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 6.7070 1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1678 6.1781 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3556 4.8403 2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2127 5.1029 1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8413 3.3762 1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4634 3.9927 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3503 4.1150 2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1374 2.6373 2.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7475 -0.4375 1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8735 1.6538 -1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3943 1.6372 -0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7848 -0.4998 -2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5080 1.0594 -2.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2955 -0.3240 -2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2784 0.5904 -0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4332 -2.3910 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6341 -1.3563 0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7564 -2.4763 -0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3963 -2.4433 1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3081 -1.3131 0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5072 2.6130 -2.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1372 2.5031 -3.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9757 3.4015 -2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6018 4.5752 -2.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8351 3.3987 -0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3533 -0.1326 -0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2631 -2.8487 -0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0897 -4.9130 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4090 -3.7317 3.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5916 -4.1442 1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4022 -5.4149 2.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4663 -3.1883 1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2073 -2.1916 2.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6562 -5.1090 3.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1974 -3.6993 4.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8563 -3.8940 3.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4174 -4.1161 -1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7116 -5.9612 0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6396 -7.2018 -1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0599 -7.8872 0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2827 -8.6926 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5445 -7.4547 -0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1800 -5.9406 -2.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4378 -5.8273 -3.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1885 -7.5704 -4.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5351 -8.4329 -3.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3371 -8.1557 -3.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9606 -6.1038 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1815 -2.2529 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5986 -3.2258 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8876 -3.4936 -2.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9469 -4.8718 -1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7103 -4.5503 1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2546 -1.5775 2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4211 0.2269 1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3598 8.2220 1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7440 5.9456 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6415 2.2128 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
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78165 1 0
M END
PDB for NP0016675 (Albucyclone C)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 0.664 6.719 1.178 0.00 0.00 C+0 HETATM 2 C UNK 0 1.935 6.050 0.832 0.00 0.00 C+0 HETATM 3 C UNK 0 2.176 4.688 1.361 0.00 0.00 C+0 HETATM 4 C UNK 0 3.514 4.232 0.871 0.00 0.00 C+0 HETATM 5 C UNK 0 1.062 3.700 1.313 0.00 0.00 C+0 HETATM 6 N UNK 0 1.519 2.439 1.848 0.00 0.00 N+0 HETATM 7 C UNK 0 1.353 1.118 1.553 0.00 0.00 C+0 HETATM 8 O UNK 0 0.470 0.467 2.238 0.00 0.00 O+0 HETATM 9 C UNK 0 2.023 0.196 0.544 0.00 0.00 C+0 HETATM 10 C UNK 0 2.613 0.950 -0.560 0.00 0.00 C+0 HETATM 11 C UNK 0 3.372 0.328 -1.645 0.00 0.00 C+0 HETATM 12 C UNK 0 4.700 -0.267 -1.352 0.00 0.00 C+0 HETATM 13 C UNK 0 4.893 -1.465 -0.523 0.00 0.00 C+0 HETATM 14 N UNK 0 6.375 -1.661 -0.461 0.00 0.00 N+0 HETATM 15 C UNK 0 7.143 -0.729 0.223 0.00 0.00 C+0 HETATM 16 O UNK 0 6.688 0.300 0.841 0.00 0.00 O+0 HETATM 17 C UNK 0 8.594 -0.850 0.308 0.00 0.00 C+0 HETATM 18 C UNK 0 9.075 -1.825 1.173 0.00 0.00 C+0 HETATM 19 N UNK 0 10.397 -1.960 1.275 0.00 0.00 N+0 HETATM 20 C UNK 0 11.238 -1.182 0.569 0.00 0.00 C+0 HETATM 21 C UNK 0 10.796 -0.205 -0.296 0.00 0.00 C+0 HETATM 22 C UNK 0 9.419 -0.047 -0.420 0.00 0.00 C+0 HETATM 23 C UNK 0 8.946 1.003 -1.307 0.00 0.00 C+0 HETATM 24 O UNK 0 7.719 1.158 -1.433 0.00 0.00 O+0 HETATM 25 C UNK 0 9.915 1.842 -2.019 0.00 0.00 C+0 HETATM 26 C UNK 0 11.222 1.691 -1.899 0.00 0.00 C+0 HETATM 27 N UNK 0 12.092 2.551 -2.626 0.00 0.00 N+0 HETATM 28 C UNK 0 12.938 3.531 -1.944 0.00 0.00 C+0 HETATM 29 C UNK 0 11.744 0.648 -1.022 0.00 0.00 C+0 HETATM 30 O UNK 0 12.985 0.510 -0.916 0.00 0.00 O+0 HETATM 31 N UNK 0 0.901 -0.647 0.073 0.00 0.00 N+0 HETATM 32 C UNK 0 0.513 -1.904 0.495 0.00 0.00 C+0 HETATM 33 O UNK 0 -0.595 -1.994 1.150 0.00 0.00 O+0 HETATM 34 C UNK 0 1.187 -3.207 0.304 0.00 0.00 C+0 HETATM 35 C UNK 0 1.499 -3.966 1.541 0.00 0.00 C+0 HETATM 36 C UNK 0 0.352 -4.324 2.436 0.00 0.00 C+0 HETATM 37 C UNK 0 2.520 -3.206 2.410 0.00 0.00 C+0 HETATM 38 C UNK 0 2.790 -4.033 3.644 0.00 0.00 C+0 HETATM 39 N UNK 0 0.659 -3.947 -0.813 0.00 0.00 N+0 HETATM 40 C UNK 0 -0.624 -4.452 -1.072 0.00 0.00 C+0 HETATM 41 O UNK 0 -1.224 -3.884 -2.081 0.00 0.00 O+0 HETATM 42 C UNK 0 -1.414 -5.485 -0.445 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.635 -6.690 -1.360 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.472 -7.715 -0.642 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.188 -6.381 -2.692 0.00 0.00 C+0 HETATM 46 C UNK 0 -2.323 -7.724 -3.433 0.00 0.00 C+0 HETATM 47 N UNK 0 -2.601 -5.165 0.287 0.00 0.00 N+0 HETATM 48 C UNK 0 -3.377 -4.078 0.572 0.00 0.00 C+0 HETATM 49 O UNK 0 -3.208 -3.513 1.733 0.00 0.00 O+0 HETATM 50 C UNK 0 -4.439 -3.332 -0.151 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.692 -3.815 -1.557 0.00 0.00 C+0 HETATM 52 N UNK 0 -5.685 -3.589 0.555 0.00 0.00 N+0 HETATM 53 C UNK 0 -6.821 -2.790 0.679 0.00 0.00 C+0 HETATM 54 O UNK 0 -7.943 -3.323 0.304 0.00 0.00 O+0 HETATM 55 C UNK 0 -6.975 -1.420 1.174 0.00 0.00 C+0 HETATM 56 C UNK 0 -8.262 -0.802 0.673 0.00 0.00 C+0 HETATM 57 C UNK 0 -9.439 -1.624 1.219 0.00 0.00 C+0 HETATM 58 C UNK 0 -8.375 -0.962 -0.841 0.00 0.00 C+0 HETATM 59 N UNK 0 -5.842 -0.577 1.233 0.00 0.00 N+0 HETATM 60 C UNK 0 -5.612 0.730 0.793 0.00 0.00 C+0 HETATM 61 O UNK 0 -5.581 1.679 1.662 0.00 0.00 O+0 HETATM 62 C UNK 0 -5.382 1.217 -0.614 0.00 0.00 C+0 HETATM 63 C UNK 0 -6.266 2.374 -0.832 0.00 0.00 C+0 HETATM 64 C UNK 0 -6.255 3.040 -2.170 0.00 0.00 C+0 HETATM 65 C UNK 0 -4.960 3.629 -2.612 0.00 0.00 C+0 HETATM 66 C UNK 0 -7.275 4.194 -2.098 0.00 0.00 C+0 HETATM 67 N UNK 0 -4.019 1.233 -0.983 0.00 0.00 N+0 HETATM 68 C UNK 0 -2.842 1.675 -0.409 0.00 0.00 C+0 HETATM 69 O UNK 0 -1.988 0.789 0.018 0.00 0.00 O+0 HETATM 70 C UNK 0 -2.285 3.075 -0.150 0.00 0.00 C+0 HETATM 71 C UNK 0 -3.011 3.583 1.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -2.767 4.910 1.570 0.00 0.00 C+0 HETATM 73 C UNK 0 -2.095 5.032 2.766 0.00 0.00 C+0 HETATM 74 C UNK 0 -1.872 6.264 3.335 0.00 0.00 C+0 HETATM 75 C UNK 0 -2.344 7.397 2.670 0.00 0.00 C+0 HETATM 76 C UNK 0 -3.023 7.302 1.465 0.00 0.00 C+0 HETATM 77 C UNK 0 -3.221 6.050 0.936 0.00 0.00 C+0 HETATM 78 N UNK 0 -0.877 3.047 -0.304 0.00 0.00 N+0 HETATM 79 C UNK 0 0.277 3.658 0.082 0.00 0.00 C+0 HETATM 80 O UNK 0 0.855 4.391 -0.851 0.00 0.00 O+0 HETATM 81 H UNK 0 0.627 7.689 0.589 0.00 0.00 H+0 HETATM 82 H UNK 0 0.636 7.069 2.241 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.246 6.193 0.911 0.00 0.00 H+0 HETATM 84 H UNK 0 2.751 6.707 1.289 0.00 0.00 H+0 HETATM 85 H UNK 0 2.168 6.178 -0.268 0.00 0.00 H+0 HETATM 86 H UNK 0 2.356 4.840 2.491 0.00 0.00 H+0 HETATM 87 H UNK 0 4.213 5.103 1.041 0.00 0.00 H+0 HETATM 88 H UNK 0 3.841 3.376 1.481 0.00 0.00 H+0 HETATM 89 H UNK 0 3.463 3.993 -0.193 0.00 0.00 H+0 HETATM 90 H UNK 0 0.350 4.115 2.130 0.00 0.00 H+0 HETATM 91 H UNK 0 2.137 2.637 2.737 0.00 0.00 H+0 HETATM 92 H UNK 0 2.748 -0.438 1.055 0.00 0.00 H+0 HETATM 93 H UNK 0 1.874 1.654 -1.060 0.00 0.00 H+0 HETATM 94 H UNK 0 3.394 1.637 -0.047 0.00 0.00 H+0 HETATM 95 H UNK 0 2.785 -0.500 -2.168 0.00 0.00 H+0 HETATM 96 H UNK 0 3.508 1.059 -2.520 0.00 0.00 H+0 HETATM 97 H UNK 0 5.295 -0.324 -2.321 0.00 0.00 H+0 HETATM 98 H UNK 0 5.278 0.590 -0.823 0.00 0.00 H+0 HETATM 99 H UNK 0 4.433 -2.391 -0.915 0.00 0.00 H+0 HETATM 100 H UNK 0 4.634 -1.356 0.567 0.00 0.00 H+0 HETATM 101 H UNK 0 6.756 -2.476 -0.928 0.00 0.00 H+0 HETATM 102 H UNK 0 8.396 -2.443 1.735 0.00 0.00 H+0 HETATM 103 H UNK 0 12.308 -1.313 0.675 0.00 0.00 H+0 HETATM 104 H UNK 0 9.507 2.613 -2.666 0.00 0.00 H+0 HETATM 105 H UNK 0 12.137 2.503 -3.649 0.00 0.00 H+0 HETATM 106 H UNK 0 13.976 3.401 -2.255 0.00 0.00 H+0 HETATM 107 H UNK 0 12.602 4.575 -2.189 0.00 0.00 H+0 HETATM 108 H UNK 0 12.835 3.399 -0.842 0.00 0.00 H+0 HETATM 109 H UNK 0 0.353 -0.133 -0.701 0.00 0.00 H+0 HETATM 110 H UNK 0 2.263 -2.849 -0.017 0.00 0.00 H+0 HETATM 111 H UNK 0 2.090 -4.913 1.290 0.00 0.00 H+0 HETATM 112 H UNK 0 0.409 -3.732 3.382 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.592 -4.144 1.900 0.00 0.00 H+0 HETATM 114 H UNK 0 0.402 -5.415 2.653 0.00 0.00 H+0 HETATM 115 H UNK 0 3.466 -3.188 1.814 0.00 0.00 H+0 HETATM 116 H UNK 0 2.207 -2.192 2.643 0.00 0.00 H+0 HETATM 117 H UNK 0 2.656 -5.109 3.427 0.00 0.00 H+0 HETATM 118 H UNK 0 2.197 -3.699 4.533 0.00 0.00 H+0 HETATM 119 H UNK 0 3.856 -3.894 3.914 0.00 0.00 H+0 HETATM 120 H UNK 0 1.417 -4.116 -1.601 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.712 -5.961 0.341 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.640 -7.202 -1.537 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.060 -7.887 0.380 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.283 -8.693 -1.178 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.545 -7.455 -0.643 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.180 -5.941 -2.742 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.438 -5.827 -3.330 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.188 -7.570 -4.533 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.535 -8.433 -3.115 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.337 -8.156 -3.295 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.961 -6.104 0.764 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.181 -2.253 -0.124 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.599 -3.226 -1.900 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.888 -3.494 -2.218 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.947 -4.872 -1.548 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.710 -4.550 1.040 0.00 0.00 H+0 HETATM 137 H UNK 0 -7.255 -1.577 2.315 0.00 0.00 H+0 HETATM 138 H UNK 0 -8.421 0.227 1.020 0.00 0.00 H+0 HETATM 139 H UNK 0 -9.121 -2.296 2.035 0.00 0.00 H+0 HETATM 140 H UNK 0 -9.965 -2.163 0.415 0.00 0.00 H+0 HETATM 141 H UNK 0 -10.214 -0.928 1.659 0.00 0.00 H+0 HETATM 142 H UNK 0 -7.455 -1.408 -1.276 0.00 0.00 H+0 HETATM 143 H UNK 0 -9.276 -1.534 -1.147 0.00 0.00 H+0 HETATM 144 H UNK 0 -8.507 0.045 -1.274 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.004 -1.031 1.757 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.892 0.382 -1.228 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.226 3.192 -0.083 0.00 0.00 H+0 HETATM 148 H UNK 0 -7.365 2.033 -0.718 0.00 0.00 H+0 HETATM 149 H UNK 0 -6.651 2.356 -2.963 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.174 2.885 -2.772 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.640 4.498 -1.988 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.135 4.074 -3.643 0.00 0.00 H+0 HETATM 153 H UNK 0 -7.584 4.490 -3.118 0.00 0.00 H+0 HETATM 154 H UNK 0 -8.190 3.824 -1.576 0.00 0.00 H+0 HETATM 155 H UNK 0 -6.811 5.066 -1.619 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.833 0.729 -1.951 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.637 3.738 -1.029 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.128 2.812 1.831 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.116 3.668 0.671 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.739 4.120 3.270 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.347 6.305 4.260 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.172 8.380 3.113 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.360 8.222 1.007 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.744 5.946 0.007 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.642 2.213 -1.046 0.00 0.00 H+0 CONECT 1 2 81 82 83 CONECT 2 1 3 84 85 CONECT 3 2 4 5 86 CONECT 4 3 87 88 89 CONECT 5 3 6 79 90 CONECT 6 5 7 91 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 31 92 CONECT 10 9 11 93 94 CONECT 11 10 12 95 96 CONECT 12 11 13 97 98 CONECT 13 12 14 99 100 CONECT 14 13 15 101 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 22 CONECT 18 17 19 102 CONECT 19 18 20 CONECT 20 19 21 103 CONECT 21 20 22 29 CONECT 22 21 23 17 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 104 CONECT 26 25 27 29 CONECT 27 26 28 105 CONECT 28 27 106 107 108 CONECT 29 26 30 21 CONECT 30 29 CONECT 31 9 32 109 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 39 110 CONECT 35 34 36 37 111 CONECT 36 35 112 113 114 CONECT 37 35 38 115 116 CONECT 38 37 117 118 119 CONECT 39 34 40 120 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 47 121 CONECT 43 42 44 45 122 CONECT 44 43 123 124 125 CONECT 45 43 46 126 127 CONECT 46 45 128 129 130 CONECT 47 42 48 131 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 52 132 CONECT 51 50 133 134 135 CONECT 52 50 53 136 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 59 137 CONECT 56 55 57 58 138 CONECT 57 56 139 140 141 CONECT 58 56 142 143 144 CONECT 59 55 60 145 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 67 146 CONECT 63 62 64 147 148 CONECT 64 63 65 66 149 CONECT 65 64 150 151 152 CONECT 66 64 153 154 155 CONECT 67 62 68 156 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 78 157 CONECT 71 70 72 158 159 CONECT 72 71 73 77 CONECT 73 72 74 160 CONECT 74 73 75 161 CONECT 75 74 76 162 CONECT 76 75 77 163 CONECT 77 76 72 164 CONECT 78 70 79 165 CONECT 79 78 80 5 CONECT 80 79 CONECT 81 1 CONECT 82 1 CONECT 83 1 CONECT 84 2 CONECT 85 2 CONECT 86 3 CONECT 87 4 CONECT 88 4 CONECT 89 4 CONECT 90 5 CONECT 91 6 CONECT 92 9 CONECT 93 10 CONECT 94 10 CONECT 95 11 CONECT 96 11 CONECT 97 12 CONECT 98 12 CONECT 99 13 CONECT 100 13 CONECT 101 14 CONECT 102 18 CONECT 103 20 CONECT 104 25 CONECT 105 27 CONECT 106 28 CONECT 107 28 CONECT 108 28 CONECT 109 31 CONECT 110 34 CONECT 111 35 CONECT 112 36 CONECT 113 36 CONECT 114 36 CONECT 115 37 CONECT 116 37 CONECT 117 38 CONECT 118 38 CONECT 119 38 CONECT 120 39 CONECT 121 42 CONECT 122 43 CONECT 123 44 CONECT 124 44 CONECT 125 44 CONECT 126 45 CONECT 127 45 CONECT 128 46 CONECT 129 46 CONECT 130 46 CONECT 131 47 CONECT 132 50 CONECT 133 51 CONECT 134 51 CONECT 135 51 CONECT 136 52 CONECT 137 55 CONECT 138 56 CONECT 139 57 CONECT 140 57 CONECT 141 57 CONECT 142 58 CONECT 143 58 CONECT 144 58 CONECT 145 59 CONECT 146 62 CONECT 147 63 CONECT 148 63 CONECT 149 64 CONECT 150 65 CONECT 151 65 CONECT 152 65 CONECT 153 66 CONECT 154 66 CONECT 155 66 CONECT 156 67 CONECT 157 70 CONECT 158 71 CONECT 159 71 CONECT 160 73 CONECT 161 74 CONECT 162 75 CONECT 163 76 CONECT 164 77 CONECT 165 78 MASTER 0 0 0 0 0 0 0 0 165 0 336 0 END SMILES for NP0016675 (Albucyclone C)[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])[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 NP0016675 (Albucyclone C)InChI=1S/C58H85N11O11/c1-13-32(8)46-57(79)65-42(26-36-21-17-16-18-22-36)53(75)64-41(25-30(4)5)54(76)66-45(31(6)7)55(77)62-35(11)50(72)67-48(34(10)15-3)58(80)69-47(33(9)14-2)56(78)63-39(52(74)68-46)23-19-20-24-61-51(73)38-29-60-28-37-44(38)43(70)27-40(59-12)49(37)71/h16-18,21-22,27-35,39,41-42,45-48,59H,13-15,19-20,23-26H2,1-12H3,(H,61,73)(H,62,77)(H,63,78)(H,64,75)(H,65,79)(H,66,76)(H,67,72)(H,68,74)(H,69,80)/t32-,33+,34-,35+,39-,41+,42+,45-,46-,47+,48-/m0/s1 3D Structure for NP0016675 (Albucyclone C) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C58H85N11O11 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1112.3840 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1111.64300 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-{4-[(2S,5S,8R,11R,14S,17R,20S,23R)-8-benzyl-23-[(2R)-butan-2-yl]-5,20-bis[(2S)-butan-2-yl]-17-methyl-11-(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-14-(propan-2-yl)-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]-5,20-bis[(2S)-butan-2-yl]-14-isopropyl-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](C)NC(=O)[C@@H](NC(=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@H](NC1=O)[C@H](C)CC)[C@@H](C)CC)C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H85N11O11/c1-13-32(8)46-57(79)65-42(26-36-21-17-16-18-22-36)53(75)64-41(25-30(4)5)54(76)66-45(31(6)7)55(77)62-35(11)50(72)67-48(34(10)15-3)58(80)69-47(33(9)14-2)56(78)63-39(52(74)68-46)23-19-20-24-61-51(73)38-29-60-28-37-44(38)43(70)27-40(59-12)49(37)71/h16-18,21-22,27-35,39,41-42,45-48,59H,13-15,19-20,23-26H2,1-12H3,(H,61,73)(H,62,77)(H,63,78)(H,64,75)(H,65,79)(H,66,76)(H,67,72)(H,68,74)(H,69,80)/t32-,33+,34-,35+,39-,41+,42+,45-,46-,47+,48-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MZXLCSYPHNYTBV-LPVKFXBTSA-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 peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic peptides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | NPA022830 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78440588 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139590163 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
