Showing NP-Card for Minutissamide D (NP0010144)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 19:45:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:05:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0010144 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Minutissamide D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Minutissamide D is found in Anabaena minutissima. Based on a literature review very few articles have been published on Minutissamide D. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0010144 (Minutissamide D)
Mrv1652307012121313D
175176 0 0 0 0 999 V2000
-10.4230 -2.3621 1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2076 -3.2076 1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2724 -3.2822 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1701 -4.1354 0.4117 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8103 -4.0986 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4208 -4.8021 -0.9008 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6742 -3.4102 0.7579 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9829 -2.5093 1.8958 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6131 -3.2429 3.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7565 -4.6491 3.0407 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0652 -2.6098 4.0219 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7154 -2.8530 -0.1754 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0369 -3.6130 -1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8994 -3.1499 -2.3039 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4599 -4.9419 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4365 -5.8256 -1.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9868 -5.4795 -3.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9150 -5.3230 0.3658 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1287 -4.4443 1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3588 -4.4813 2.4150 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0917 -3.5270 0.6235 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2441 -4.1022 1.0862 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2869 -5.5108 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2513 -4.3029 2.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2366 -2.1865 1.0668 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5447 -1.0690 0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7463 -0.2339 1.7306 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1866 -0.7210 -0.5143 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3233 -1.8990 -1.2655 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5345 -0.1315 -0.3483 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6424 -0.7789 -1.1428 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4158 -0.7536 -2.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9410 -0.0515 -0.9121 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0573 -0.7304 -1.6665 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3193 -2.1205 -1.2863 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6570 -2.5029 0.0820 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8573 -1.9804 0.7621 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9844 -0.5327 0.9984 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2580 -0.2324 1.7619 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5041 -0.6583 1.0295 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6819 -0.2577 1.9074 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0025 -0.6174 1.3150 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1037 -1.9917 1.1096 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1988 0.0975 0.0090 C 0 0 2 0 0 0 0 0 0 0 0 0
14.5629 -0.3168 -0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6343 1.2984 -0.2659 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7209 2.3222 -0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5764 3.0038 0.7844 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8345 2.8529 -1.3711 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0620 2.3501 -2.7558 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3470 3.0276 -3.1726 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4946 4.1977 -2.2223 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2210 4.2623 -1.5361 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4648 5.3642 -1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9933 6.5380 -1.1640 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9066 5.3267 -0.5323 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5893 6.6481 -0.8913 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6611 6.8373 -2.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2740 8.0288 -2.8286 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2035 5.9875 -3.1540 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9014 5.2697 0.9160 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1313 6.0222 1.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8217 4.5396 1.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4624 3.9632 2.7540 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2693 4.3977 1.3174 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9776 5.5305 2.0289 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4460 5.5655 1.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8252 5.4334 3.4145 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7732 3.1059 1.7086 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9479 2.4819 1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7865 2.1388 2.2250 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3981 2.1343 -0.0684 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5531 2.7980 -1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3718 0.7179 -0.2804 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9896 -0.0764 -1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2106 -0.8123 -1.9878 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4136 -0.2535 -1.5650 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3270 0.6775 -0.8726 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3664 0.6810 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2198 1.6300 1.2103 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7169 -0.0760 1.3163 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8354 -1.6050 -1.7633 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6110 -2.4875 -0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8697 -2.6070 -1.4212 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2591 -1.4445 0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3042 -2.9438 0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6486 -2.0366 2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0304 -3.8132 2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4688 -5.0825 0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0579 -4.2609 1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9825 -2.1527 2.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6171 -1.6566 1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9997 -5.3286 2.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6909 -5.0812 3.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5232 -1.8316 -0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0131 -6.8332 -1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9718 -5.0035 -3.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2252 -4.8990 -3.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1240 -6.4198 -3.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1436 -6.3202 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1919 -3.6365 -0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1071 -3.5014 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7286 -6.2090 1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3310 -5.8682 0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7606 -5.5327 -0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8355 -3.4542 3.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3380 -4.3613 2.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8281 -5.2862 2.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0698 -2.0082 1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4480 -0.0963 -1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6159 -1.9741 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8237 -0.4788 0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7611 -1.8216 -0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9036 0.1042 -3.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8674 -1.6762 -3.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3461 -0.6694 -2.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8109 0.9300 -1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1613 0.2201 0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8809 -0.0338 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6339 -0.7951 -2.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1426 -2.5162 -1.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4300 -2.7530 -1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8123 -3.6414 0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7434 -2.4657 0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7471 -2.2836 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9440 -2.4938 1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1152 0.0016 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1652 -0.0932 1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3454 0.8863 1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2708 -0.7263 2.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5761 -0.1645 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4953 -1.7595 0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5297 -0.7647 2.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5721 0.8176 2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7945 -0.2646 2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6038 -2.4666 1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1418 1.2020 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4372 -0.2202 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0167 -1.1341 0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4917 -0.6609 -1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2134 0.5621 -0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6598 1.6012 -0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2439 2.7910 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2059 2.7359 -3.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0619 1.2716 -2.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1851 3.3762 -4.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2209 2.3781 -3.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6905 5.0953 -2.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3405 4.0707 -1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5374 4.5321 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1886 5.7317 2.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1169 5.9203 1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3058 4.6118 0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5452 6.5077 1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9733 5.0080 2.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7030 5.2512 0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7865 6.6251 1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5594 6.2879 3.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1490 2.5669 2.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3948 2.6099 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8291 2.2415 -2.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4745 2.6196 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8546 3.8355 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7478 0.1806 0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4373 0.1690 -2.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2299 1.7396 -1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3921 0.4296 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0266 1.3758 1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0163 2.6656 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5145 -2.0447 -2.7165 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
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4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
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7 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
15 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
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83 3 1 0 0 0 0
53 49 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
2 88 1 0 0 0 0
4 89 1 0 0 0 0
7 90 1 1 0 0 0
8 91 1 0 0 0 0
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10 93 1 0 0 0 0
10 94 1 0 0 0 0
12 95 1 0 0 0 0
16 96 1 0 0 0 0
17 97 1 0 0 0 0
17 98 1 0 0 0 0
17 99 1 0 0 0 0
18100 1 0 0 0 0
21101 1 6 0 0 0
22102 1 6 0 0 0
23103 1 0 0 0 0
23104 1 0 0 0 0
23105 1 0 0 0 0
24106 1 0 0 0 0
24107 1 0 0 0 0
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25109 1 0 0 0 0
28110 1 6 0 0 0
29111 1 0 0 0 0
30112 1 1 0 0 0
31113 1 1 0 0 0
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32115 1 0 0 0 0
32116 1 0 0 0 0
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33118 1 0 0 0 0
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36123 1 0 0 0 0
36124 1 0 0 0 0
37125 1 0 0 0 0
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82175 1 0 0 0 0
M END
3D MOL for NP0010144 (Minutissamide D)
RDKit 3D
175176 0 0 0 0 0 0 0 0999 V2000
-10.4230 -2.3621 1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2076 -3.2076 1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2724 -3.2822 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1701 -4.1354 0.4117 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8103 -4.0986 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4208 -4.8021 -0.9008 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6742 -3.4102 0.7579 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9829 -2.5093 1.8958 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6131 -3.2429 3.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7565 -4.6491 3.0407 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0652 -2.6098 4.0219 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7154 -2.8530 -0.1754 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0369 -3.6130 -1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8994 -3.1499 -2.3039 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4599 -4.9419 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4365 -5.8256 -1.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9868 -5.4795 -3.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9150 -5.3230 0.3658 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1287 -4.4443 1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3588 -4.4813 2.4150 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0917 -3.5270 0.6235 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2441 -4.1022 1.0862 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2869 -5.5108 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2513 -4.3029 2.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2366 -2.1865 1.0668 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5447 -1.0690 0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7463 -0.2339 1.7306 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1866 -0.7210 -0.5143 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3233 -1.8990 -1.2655 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5345 -0.1315 -0.3483 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6424 -0.7789 -1.1428 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4158 -0.7536 -2.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9410 -0.0515 -0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0573 -0.7304 -1.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.1037 -1.9917 1.1096 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.0620 2.3501 -2.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3470 3.0276 -3.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4946 4.1977 -2.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2210 4.2623 -1.5361 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4648 5.3642 -1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1313 6.0222 1.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.1613 0.2201 0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.7471 -2.2836 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9440 -2.4938 1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1152 0.0016 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.5721 0.8176 2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7945 -0.2646 2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6038 -2.4666 1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1418 1.2020 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4372 -0.2202 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0167 -1.1341 0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4917 -0.6609 -1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2134 0.5621 -0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6598 1.6012 -0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2059 2.7359 -3.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0619 1.2716 -2.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1851 3.3762 -4.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3405 4.0707 -1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
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9 10 1 0
9 11 2 0
7 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 2 0
16 17 1 0
15 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
21 25 1 0
25 26 1 0
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42 43 1 0
42 44 1 0
44 45 1 0
30 46 1 0
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54 56 1 0
56 57 1 0
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56 61 1 0
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61 63 1 0
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63 65 1 0
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83 3 1 0
53 49 1 0
1 85 1 0
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10 94 1 0
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17 99 1 0
18100 1 0
21101 1 6
22102 1 6
23103 1 0
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25109 1 0
28110 1 6
29111 1 0
30112 1 1
31113 1 1
32114 1 0
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33117 1 0
33118 1 0
34119 1 0
34120 1 0
35121 1 0
35122 1 0
36123 1 0
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38127 1 0
38128 1 0
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39130 1 0
40131 1 0
40132 1 0
41133 1 0
41134 1 0
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45139 1 0
45140 1 0
45141 1 0
46142 1 0
49143 1 1
50144 1 0
50145 1 0
51146 1 0
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66159 1 6
67160 1 0
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73168 1 0
74169 1 0
77170 1 6
78171 1 0
78172 1 0
80173 1 0
80174 1 0
82175 1 0
M END
3D SDF for NP0010144 (Minutissamide D)
Mrv1652307012121313D
175176 0 0 0 0 999 V2000
-10.4230 -2.3621 1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2076 -3.2076 1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2724 -3.2822 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.8103 -4.0986 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4208 -4.8021 -0.9008 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6742 -3.4102 0.7579 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9829 -2.5093 1.8958 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6131 -3.2429 3.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7565 -4.6491 3.0407 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0652 -2.6098 4.0219 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0369 -3.6130 -1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8994 -3.1499 -2.3039 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4599 -4.9419 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4365 -5.8256 -1.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9868 -5.4795 -3.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9150 -5.3230 0.3658 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.2441 -4.1022 1.0862 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.6424 -0.7789 -1.1428 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4158 -0.7536 -2.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9410 -0.0515 -0.9121 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.6570 -2.5029 0.0820 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8573 -1.9804 0.7621 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9844 -0.5327 0.9984 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2580 -0.2324 1.7619 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5041 -0.6583 1.0295 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6819 -0.2577 1.9074 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0025 -0.6174 1.3150 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1037 -1.9917 1.1096 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1988 0.0975 0.0090 C 0 0 2 0 0 0 0 0 0 0 0 0
14.5629 -0.3168 -0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6343 1.2984 -0.2659 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7209 2.3222 -0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5764 3.0038 0.7844 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8345 2.8529 -1.3711 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0620 2.3501 -2.7558 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3470 3.0276 -3.1726 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4946 4.1977 -2.2223 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2210 4.2623 -1.5361 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4648 5.3642 -1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1313 6.0222 1.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8217 4.5396 1.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4624 3.9632 2.7540 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2693 4.3977 1.3174 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9776 5.5305 2.0289 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4460 5.5655 1.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8252 5.4334 3.4145 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7732 3.1059 1.7086 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9479 2.4819 1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7865 2.1388 2.2250 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5531 2.7980 -1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.2591 -1.4445 0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1240 -6.4198 -3.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1436 -6.3202 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1919 -3.6365 -0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1071 -3.5014 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7286 -6.2090 1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3310 -5.8682 0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7606 -5.5327 -0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8355 -3.4542 3.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3380 -4.3613 2.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8281 -5.2862 2.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0698 -2.0082 1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4480 -0.0963 -1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6159 -1.9741 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8237 -0.4788 0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7611 -1.8216 -0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9036 0.1042 -3.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8674 -1.6762 -3.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3461 -0.6694 -2.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8109 0.9300 -1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1613 0.2201 0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8809 -0.0338 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6339 -0.7951 -2.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1426 -2.5162 -1.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4300 -2.7530 -1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8123 -3.6414 0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7434 -2.4657 0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7471 -2.2836 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9440 -2.4938 1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1152 0.0016 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1652 -0.0932 1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3454 0.8863 1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2708 -0.7263 2.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5761 -0.1645 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4953 -1.7595 0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5297 -0.7647 2.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5721 0.8176 2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7945 -0.2646 2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6038 -2.4666 1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1418 1.2020 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4372 -0.2202 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0167 -1.1341 0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4917 -0.6609 -1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2134 0.5621 -0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6598 1.6012 -0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2439 2.7910 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2059 2.7359 -3.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0619 1.2716 -2.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1851 3.3762 -4.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2209 2.3781 -3.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6905 5.0953 -2.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3405 4.0707 -1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5374 4.5321 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6034 6.7414 -0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9998 7.5082 -0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2173 8.2859 -2.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8486 8.6784 -3.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1214 7.1132 1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1886 5.7317 2.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1169 5.9203 1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3058 4.6118 0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5452 6.5077 1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9733 5.0080 2.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7030 5.2512 0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7865 6.6251 1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5594 6.2879 3.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1490 2.5669 2.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3948 2.6099 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8291 2.2415 -2.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4745 2.6196 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8546 3.8355 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7478 0.1806 0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4373 0.1690 -2.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2299 1.7396 -1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3921 0.4296 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0266 1.3758 1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0163 2.6656 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5145 -2.0447 -2.7165 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
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8 9 1 0 0 0 0
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7 12 1 0 0 0 0
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13 15 1 0 0 0 0
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52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 2 0 0 0 0
56 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
65 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
75 77 1 0 0 0 0
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78 79 1 0 0 0 0
79 80 1 0 0 0 0
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82 83 1 0 0 0 0
83 84 2 0 0 0 0
83 3 1 0 0 0 0
53 49 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
2 88 1 0 0 0 0
4 89 1 0 0 0 0
7 90 1 1 0 0 0
8 91 1 0 0 0 0
8 92 1 0 0 0 0
10 93 1 0 0 0 0
10 94 1 0 0 0 0
12 95 1 0 0 0 0
16 96 1 0 0 0 0
17 97 1 0 0 0 0
17 98 1 0 0 0 0
17 99 1 0 0 0 0
18100 1 0 0 0 0
21101 1 6 0 0 0
22102 1 6 0 0 0
23103 1 0 0 0 0
23104 1 0 0 0 0
23105 1 0 0 0 0
24106 1 0 0 0 0
24107 1 0 0 0 0
24108 1 0 0 0 0
25109 1 0 0 0 0
28110 1 6 0 0 0
29111 1 0 0 0 0
30112 1 1 0 0 0
31113 1 1 0 0 0
32114 1 0 0 0 0
32115 1 0 0 0 0
32116 1 0 0 0 0
33117 1 0 0 0 0
33118 1 0 0 0 0
34119 1 0 0 0 0
34120 1 0 0 0 0
35121 1 0 0 0 0
35122 1 0 0 0 0
36123 1 0 0 0 0
36124 1 0 0 0 0
37125 1 0 0 0 0
37126 1 0 0 0 0
38127 1 0 0 0 0
38128 1 0 0 0 0
39129 1 0 0 0 0
39130 1 0 0 0 0
40131 1 0 0 0 0
40132 1 0 0 0 0
41133 1 0 0 0 0
41134 1 0 0 0 0
42135 1 1 0 0 0
43136 1 0 0 0 0
44137 1 0 0 0 0
44138 1 0 0 0 0
45139 1 0 0 0 0
45140 1 0 0 0 0
45141 1 0 0 0 0
46142 1 0 0 0 0
49143 1 1 0 0 0
50144 1 0 0 0 0
50145 1 0 0 0 0
51146 1 0 0 0 0
51147 1 0 0 0 0
52148 1 0 0 0 0
52149 1 0 0 0 0
56150 1 6 0 0 0
57151 1 0 0 0 0
57152 1 0 0 0 0
59153 1 0 0 0 0
59154 1 0 0 0 0
62155 1 0 0 0 0
62156 1 0 0 0 0
62157 1 0 0 0 0
65158 1 6 0 0 0
66159 1 6 0 0 0
67160 1 0 0 0 0
67161 1 0 0 0 0
67162 1 0 0 0 0
68163 1 0 0 0 0
69164 1 0 0 0 0
72165 1 1 0 0 0
73166 1 0 0 0 0
73167 1 0 0 0 0
73168 1 0 0 0 0
74169 1 0 0 0 0
77170 1 6 0 0 0
78171 1 0 0 0 0
78172 1 0 0 0 0
80173 1 0 0 0 0
80174 1 0 0 0 0
82175 1 0 0 0 0
M END
> <DATABASE_ID>
NP0010144
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]1([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])=C(\[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])=C(\[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C55H91N13O16/c1-10-32(70)22-19-17-15-13-14-16-18-21-29(6)43-45(74)53(82)64-42(28(4)5)52(81)61-34(12-3)48(77)63-36(26-40(57)72)50(79)60-33(11-2)47(76)62-35(25-39(56)71)49(78)59-30(7)46(75)66-44(31(8)69)55(84)67(9)38(27-41(58)73)54(83)68-24-20-23-37(68)51(80)65-43/h11-12,28-32,35-38,42-45,69-70,74H,10,13-27H2,1-9H3,(H2,56,71)(H2,57,72)(H2,58,73)(H,59,78)(H,60,79)(H,61,81)(H,62,76)(H,63,77)(H,64,82)(H,65,80)(H,66,75)/b33-11+,34-12+/t29-,30+,31+,32-,35-,36-,37-,38-,42-,43+,44-,45+/m0/s1
> <INCHI_KEY>
QBOXPOZQNMGPJN-MVNQSCNZSA-N
> <FORMULA>
C55H91N13O16
> <MOLECULAR_WEIGHT>
1190.408
> <EXACT_MASS>
1189.670673902
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
175
> <JCHEM_AVERAGE_POLARIZABILITY>
124.62104023366268
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(3R,4R,7S,10E,13S,16E,19S,22R,25S,28S,33aS)-19,28-bis(carbamoylmethyl)-10,16-diethylidene-4-hydroxy-25-[(1R)-1-hydroxyethyl]-3-[(2S,12S)-12-hydroxytetradecan-2-yl]-22,27-dimethyl-1,5,8,11,14,17,20,23,26,29-decaoxo-7-(propan-2-yl)-dotriacontahydro-1H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-13-yl]acetamide
> <ALOGPS_LOGP>
1.38
> <JCHEM_LOGP>
-4.512344534999996
> <ALOGPS_LOGS>
-5.12
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.822030117239203
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.36064276525534
> <JCHEM_PKA_STRONGEST_BASIC>
-3.862094926651106
> <JCHEM_POLAR_SURFACE_AREA>
463.3799999999998
> <JCHEM_REFRACTIVITY>
303.5143000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.06e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(3R,4R,7S,10E,13S,16E,19S,22R,25S,28S,33aS)-19,28-bis(carbamoylmethyl)-10,16-diethylidene-4-hydroxy-25-[(1R)-1-hydroxyethyl]-3-[(2S,12S)-12-hydroxytetradecan-2-yl]-7-isopropyl-22,27-dimethyl-1,5,8,11,14,17,20,23,26,29-decaoxo-icosahydropyrrolo[2,1-c]1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-13-yl]acetamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0010144 (Minutissamide D)
RDKit 3D
175176 0 0 0 0 0 0 0 0999 V2000
-10.4230 -2.3621 1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2076 -3.2076 1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2724 -3.2822 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1701 -4.1354 0.4117 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8103 -4.0986 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4208 -4.8021 -0.9008 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6742 -3.4102 0.7579 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9829 -2.5093 1.8958 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6131 -3.2429 3.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7565 -4.6491 3.0407 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0652 -2.6098 4.0219 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7154 -2.8530 -0.1754 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0369 -3.6130 -1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8994 -3.1499 -2.3039 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4599 -4.9419 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4365 -5.8256 -1.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9868 -5.4795 -3.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9150 -5.3230 0.3658 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1287 -4.4443 1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3588 -4.4813 2.4150 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0917 -3.5270 0.6235 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2441 -4.1022 1.0862 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2869 -5.5108 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2513 -4.3029 2.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2366 -2.1865 1.0668 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5447 -1.0690 0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7463 -0.2339 1.7306 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1866 -0.7210 -0.5143 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3233 -1.8990 -1.2655 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5345 -0.1315 -0.3483 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6424 -0.7789 -1.1428 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4158 -0.7536 -2.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9410 -0.0515 -0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0573 -0.7304 -1.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3193 -2.1205 -1.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6570 -2.5029 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8573 -1.9804 0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9844 -0.5327 0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2580 -0.2324 1.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5041 -0.6583 1.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6819 -0.2577 1.9074 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0025 -0.6174 1.3150 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1037 -1.9917 1.1096 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1988 0.0975 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5629 -0.3168 -0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6343 1.2984 -0.2659 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7209 2.3222 -0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5764 3.0038 0.7844 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8345 2.8529 -1.3711 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0620 2.3501 -2.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3470 3.0276 -3.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4946 4.1977 -2.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2210 4.2623 -1.5361 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4648 5.3642 -1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9933 6.5380 -1.1640 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9066 5.3267 -0.5323 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5893 6.6481 -0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6611 6.8373 -2.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2740 8.0288 -2.8286 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2035 5.9875 -3.1540 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9014 5.2697 0.9160 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1313 6.0222 1.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8217 4.5396 1.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4624 3.9632 2.7540 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2693 4.3977 1.3174 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9776 5.5305 2.0289 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4460 5.5655 1.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8252 5.4334 3.4145 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7732 3.1059 1.7086 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9479 2.4819 1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7865 2.1388 2.2250 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3981 2.1343 -0.0684 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5531 2.7980 -1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3718 0.7179 -0.2804 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9896 -0.0764 -1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2106 -0.8123 -1.9878 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4136 -0.2535 -1.5650 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3270 0.6775 -0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3664 0.6810 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2198 1.6300 1.2103 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7169 -0.0760 1.3163 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8354 -1.6050 -1.7633 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6110 -2.4875 -0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8697 -2.6070 -1.4212 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2591 -1.4445 0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3042 -2.9438 0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6486 -2.0366 2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0304 -3.8132 2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4688 -5.0825 0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0579 -4.2609 1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9825 -2.1527 2.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6171 -1.6566 1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9997 -5.3286 2.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5232 -1.8316 -0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0010144 (Minutissamide D)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -10.423 -2.362 1.081 0.00 0.00 C+0 HETATM 2 C UNK 0 -9.208 -3.208 1.169 0.00 0.00 C+0 HETATM 3 C UNK 0 -8.272 -3.282 0.182 0.00 0.00 C+0 HETATM 4 N UNK 0 -7.170 -4.135 0.412 0.00 0.00 N+0 HETATM 5 C UNK 0 -5.810 -4.099 0.122 0.00 0.00 C+0 HETATM 6 O UNK 0 -5.421 -4.802 -0.901 0.00 0.00 O+0 HETATM 7 C UNK 0 -4.674 -3.410 0.758 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.983 -2.509 1.896 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.613 -3.243 3.010 0.00 0.00 C+0 HETATM 10 N UNK 0 -5.757 -4.649 3.041 0.00 0.00 N+0 HETATM 11 O UNK 0 -6.065 -2.610 4.022 0.00 0.00 O+0 HETATM 12 N UNK 0 -3.715 -2.853 -0.175 0.00 0.00 N+0 HETATM 13 C UNK 0 -3.037 -3.613 -1.146 0.00 0.00 C+0 HETATM 14 O UNK 0 -2.899 -3.150 -2.304 0.00 0.00 O+0 HETATM 15 C UNK 0 -2.460 -4.942 -0.911 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.437 -5.826 -1.910 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.987 -5.479 -3.256 0.00 0.00 C+0 HETATM 18 N UNK 0 -1.915 -5.323 0.366 0.00 0.00 N+0 HETATM 19 C UNK 0 -1.129 -4.444 1.176 0.00 0.00 C+0 HETATM 20 O UNK 0 -1.359 -4.481 2.415 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.092 -3.527 0.624 0.00 0.00 C+0 HETATM 22 C UNK 0 1.244 -4.102 1.086 0.00 0.00 C+0 HETATM 23 C UNK 0 1.287 -5.511 0.474 0.00 0.00 C+0 HETATM 24 C UNK 0 1.251 -4.303 2.588 0.00 0.00 C+0 HETATM 25 N UNK 0 -0.237 -2.187 1.067 0.00 0.00 N+0 HETATM 26 C UNK 0 0.545 -1.069 0.783 0.00 0.00 C+0 HETATM 27 O UNK 0 0.746 -0.234 1.731 0.00 0.00 O+0 HETATM 28 C UNK 0 1.187 -0.721 -0.514 0.00 0.00 C+0 HETATM 29 O UNK 0 1.323 -1.899 -1.266 0.00 0.00 O+0 HETATM 30 C UNK 0 2.535 -0.132 -0.348 0.00 0.00 C+0 HETATM 31 C UNK 0 3.642 -0.779 -1.143 0.00 0.00 C+0 HETATM 32 C UNK 0 3.416 -0.754 -2.639 0.00 0.00 C+0 HETATM 33 C UNK 0 4.941 -0.052 -0.912 0.00 0.00 C+0 HETATM 34 C UNK 0 6.057 -0.730 -1.667 0.00 0.00 C+0 HETATM 35 C UNK 0 6.319 -2.120 -1.286 0.00 0.00 C+0 HETATM 36 C UNK 0 6.657 -2.503 0.082 0.00 0.00 C+0 HETATM 37 C UNK 0 7.857 -1.980 0.762 0.00 0.00 C+0 HETATM 38 C UNK 0 7.984 -0.533 0.998 0.00 0.00 C+0 HETATM 39 C UNK 0 9.258 -0.232 1.762 0.00 0.00 C+0 HETATM 40 C UNK 0 10.504 -0.658 1.030 0.00 0.00 C+0 HETATM 41 C UNK 0 11.682 -0.258 1.907 0.00 0.00 C+0 HETATM 42 C UNK 0 13.002 -0.617 1.315 0.00 0.00 C+0 HETATM 43 O UNK 0 13.104 -1.992 1.110 0.00 0.00 O+0 HETATM 44 C UNK 0 13.199 0.098 0.009 0.00 0.00 C+0 HETATM 45 C UNK 0 14.563 -0.317 -0.527 0.00 0.00 C+0 HETATM 46 N UNK 0 2.634 1.298 -0.266 0.00 0.00 N+0 HETATM 47 C UNK 0 1.721 2.322 -0.321 0.00 0.00 C+0 HETATM 48 O UNK 0 1.576 3.004 0.784 0.00 0.00 O+0 HETATM 49 C UNK 0 0.835 2.853 -1.371 0.00 0.00 C+0 HETATM 50 C UNK 0 1.062 2.350 -2.756 0.00 0.00 C+0 HETATM 51 C UNK 0 2.347 3.028 -3.173 0.00 0.00 C+0 HETATM 52 C UNK 0 2.495 4.198 -2.222 0.00 0.00 C+0 HETATM 53 N UNK 0 1.221 4.262 -1.536 0.00 0.00 N+0 HETATM 54 C UNK 0 0.465 5.364 -1.091 0.00 0.00 C+0 HETATM 55 O UNK 0 0.993 6.538 -1.164 0.00 0.00 O+0 HETATM 56 C UNK 0 -0.907 5.327 -0.532 0.00 0.00 C+0 HETATM 57 C UNK 0 -1.589 6.648 -0.891 0.00 0.00 C+0 HETATM 58 C UNK 0 -1.661 6.837 -2.358 0.00 0.00 C+0 HETATM 59 N UNK 0 -2.274 8.029 -2.829 0.00 0.00 N+0 HETATM 60 O UNK 0 -1.204 5.987 -3.154 0.00 0.00 O+0 HETATM 61 N UNK 0 -0.901 5.270 0.916 0.00 0.00 N+0 HETATM 62 C UNK 0 0.131 6.022 1.599 0.00 0.00 C+0 HETATM 63 C UNK 0 -1.822 4.540 1.691 0.00 0.00 C+0 HETATM 64 O UNK 0 -1.462 3.963 2.754 0.00 0.00 O+0 HETATM 65 C UNK 0 -3.269 4.398 1.317 0.00 0.00 C+0 HETATM 66 C UNK 0 -3.978 5.531 2.029 0.00 0.00 C+0 HETATM 67 C UNK 0 -5.446 5.566 1.744 0.00 0.00 C+0 HETATM 68 O UNK 0 -3.825 5.433 3.414 0.00 0.00 O+0 HETATM 69 N UNK 0 -3.773 3.106 1.709 0.00 0.00 N+0 HETATM 70 C UNK 0 -4.948 2.482 1.323 0.00 0.00 C+0 HETATM 71 O UNK 0 -5.787 2.139 2.225 0.00 0.00 O+0 HETATM 72 C UNK 0 -5.398 2.134 -0.068 0.00 0.00 C+0 HETATM 73 C UNK 0 -4.553 2.798 -1.135 0.00 0.00 C+0 HETATM 74 N UNK 0 -5.372 0.718 -0.280 0.00 0.00 N+0 HETATM 75 C UNK 0 -5.990 -0.076 -1.233 0.00 0.00 C+0 HETATM 76 O UNK 0 -5.211 -0.812 -1.988 0.00 0.00 O+0 HETATM 77 C UNK 0 -7.414 -0.254 -1.565 0.00 0.00 C+0 HETATM 78 C UNK 0 -8.327 0.678 -0.873 0.00 0.00 C+0 HETATM 79 C UNK 0 -8.366 0.681 0.574 0.00 0.00 C+0 HETATM 80 N UNK 0 -9.220 1.630 1.210 0.00 0.00 N+0 HETATM 81 O UNK 0 -7.717 -0.076 1.316 0.00 0.00 O+0 HETATM 82 N UNK 0 -7.835 -1.605 -1.763 0.00 0.00 N+0 HETATM 83 C UNK 0 -8.611 -2.487 -0.990 0.00 0.00 C+0 HETATM 84 O UNK 0 -9.870 -2.607 -1.421 0.00 0.00 O+0 HETATM 85 H UNK 0 -10.259 -1.444 0.514 0.00 0.00 H+0 HETATM 86 H UNK 0 -11.304 -2.944 0.732 0.00 0.00 H+0 HETATM 87 H UNK 0 -10.649 -2.037 2.123 0.00 0.00 H+0 HETATM 88 H UNK 0 -9.030 -3.813 2.054 0.00 0.00 H+0 HETATM 89 H UNK 0 -7.469 -5.082 0.942 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.058 -4.261 1.251 0.00 0.00 H+0 HETATM 91 H UNK 0 -3.982 -2.153 2.288 0.00 0.00 H+0 HETATM 92 H UNK 0 -5.617 -1.657 1.647 0.00 0.00 H+0 HETATM 93 H UNK 0 -5.000 -5.329 2.856 0.00 0.00 H+0 HETATM 94 H UNK 0 -6.691 -5.081 3.265 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.523 -1.832 -0.111 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.013 -6.833 -1.763 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.972 -5.003 -3.225 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.225 -4.899 -3.852 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.124 -6.420 -3.838 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.144 -6.320 0.663 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.192 -3.636 -0.491 0.00 0.00 H+0 HETATM 102 H UNK 0 2.107 -3.501 0.817 0.00 0.00 H+0 HETATM 103 H UNK 0 0.729 -6.209 1.130 0.00 0.00 H+0 HETATM 104 H UNK 0 2.331 -5.868 0.372 0.00 0.00 H+0 HETATM 105 H UNK 0 0.761 -5.533 -0.506 0.00 0.00 H+0 HETATM 106 H UNK 0 0.836 -3.454 3.150 0.00 0.00 H+0 HETATM 107 H UNK 0 2.338 -4.361 2.885 0.00 0.00 H+0 HETATM 108 H UNK 0 0.828 -5.286 2.876 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.070 -2.008 1.712 0.00 0.00 H+0 HETATM 110 H UNK 0 0.448 -0.096 -1.046 0.00 0.00 H+0 HETATM 111 H UNK 0 0.616 -1.974 -1.956 0.00 0.00 H+0 HETATM 112 H UNK 0 2.824 -0.479 0.742 0.00 0.00 H+0 HETATM 113 H UNK 0 3.761 -1.822 -0.771 0.00 0.00 H+0 HETATM 114 H UNK 0 3.904 0.104 -3.144 0.00 0.00 H+0 HETATM 115 H UNK 0 3.867 -1.676 -3.118 0.00 0.00 H+0 HETATM 116 H UNK 0 2.346 -0.669 -2.896 0.00 0.00 H+0 HETATM 117 H UNK 0 4.811 0.930 -1.483 0.00 0.00 H+0 HETATM 118 H UNK 0 5.161 0.220 0.111 0.00 0.00 H+0 HETATM 119 H UNK 0 6.881 -0.034 -1.795 0.00 0.00 H+0 HETATM 120 H UNK 0 5.634 -0.795 -2.742 0.00 0.00 H+0 HETATM 121 H UNK 0 7.143 -2.516 -1.960 0.00 0.00 H+0 HETATM 122 H UNK 0 5.430 -2.753 -1.627 0.00 0.00 H+0 HETATM 123 H UNK 0 6.812 -3.641 0.054 0.00 0.00 H+0 HETATM 124 H UNK 0 5.743 -2.466 0.783 0.00 0.00 H+0 HETATM 125 H UNK 0 8.747 -2.284 0.121 0.00 0.00 H+0 HETATM 126 H UNK 0 7.944 -2.494 1.758 0.00 0.00 H+0 HETATM 127 H UNK 0 8.115 0.002 0.034 0.00 0.00 H+0 HETATM 128 H UNK 0 7.165 -0.093 1.608 0.00 0.00 H+0 HETATM 129 H UNK 0 9.345 0.886 1.891 0.00 0.00 H+0 HETATM 130 H UNK 0 9.271 -0.726 2.753 0.00 0.00 H+0 HETATM 131 H UNK 0 10.576 -0.165 0.042 0.00 0.00 H+0 HETATM 132 H UNK 0 10.495 -1.760 0.874 0.00 0.00 H+0 HETATM 133 H UNK 0 11.530 -0.765 2.891 0.00 0.00 H+0 HETATM 134 H UNK 0 11.572 0.818 2.089 0.00 0.00 H+0 HETATM 135 H UNK 0 13.794 -0.265 2.024 0.00 0.00 H+0 HETATM 136 H UNK 0 12.604 -2.467 1.823 0.00 0.00 H+0 HETATM 137 H UNK 0 13.142 1.202 0.165 0.00 0.00 H+0 HETATM 138 H UNK 0 12.437 -0.220 -0.731 0.00 0.00 H+0 HETATM 139 H UNK 0 15.017 -1.134 0.068 0.00 0.00 H+0 HETATM 140 H UNK 0 14.492 -0.661 -1.575 0.00 0.00 H+0 HETATM 141 H UNK 0 15.213 0.562 -0.448 0.00 0.00 H+0 HETATM 142 H UNK 0 3.660 1.601 -0.100 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.244 2.791 -1.076 0.00 0.00 H+0 HETATM 144 H UNK 0 0.206 2.736 -3.365 0.00 0.00 H+0 HETATM 145 H UNK 0 1.062 1.272 -2.888 0.00 0.00 H+0 HETATM 146 H UNK 0 2.185 3.376 -4.222 0.00 0.00 H+0 HETATM 147 H UNK 0 3.221 2.378 -3.167 0.00 0.00 H+0 HETATM 148 H UNK 0 2.691 5.095 -2.840 0.00 0.00 H+0 HETATM 149 H UNK 0 3.341 4.071 -1.536 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.537 4.532 -0.973 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.603 6.741 -0.482 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.000 7.508 -0.473 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.217 8.286 -2.467 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.849 8.678 -3.517 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.121 7.113 1.543 0.00 0.00 H+0 HETATM 156 H UNK 0 0.189 5.732 2.655 0.00 0.00 H+0 HETATM 157 H UNK 0 1.117 5.920 1.107 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.306 4.612 0.254 0.00 0.00 H+0 HETATM 159 H UNK 0 -3.545 6.508 1.734 0.00 0.00 H+0 HETATM 160 H UNK 0 -5.973 5.008 2.531 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.703 5.251 0.713 0.00 0.00 H+0 HETATM 162 H UNK 0 -5.787 6.625 1.833 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.559 6.288 3.828 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.149 2.567 2.397 0.00 0.00 H+0 HETATM 165 H UNK 0 -6.395 2.610 -0.166 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.829 2.241 -2.086 0.00 0.00 H+0 HETATM 167 H UNK 0 -3.474 2.620 -1.030 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.855 3.836 -1.352 0.00 0.00 H+0 HETATM 169 H UNK 0 -4.748 0.181 0.428 0.00 0.00 H+0 HETATM 170 H UNK 0 -7.437 0.169 -2.672 0.00 0.00 H+0 HETATM 171 H UNK 0 -8.230 1.740 -1.242 0.00 0.00 H+0 HETATM 172 H UNK 0 -9.392 0.430 -1.256 0.00 0.00 H+0 HETATM 173 H UNK 0 -10.027 1.376 1.788 0.00 0.00 H+0 HETATM 174 H UNK 0 -9.016 2.666 1.086 0.00 0.00 H+0 HETATM 175 H UNK 0 -7.515 -2.045 -2.716 0.00 0.00 H+0 CONECT 1 2 85 86 87 CONECT 2 1 3 88 CONECT 3 2 4 83 CONECT 4 3 5 89 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 12 90 CONECT 8 7 9 91 92 CONECT 9 8 10 11 CONECT 10 9 93 94 CONECT 11 9 CONECT 12 7 13 95 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 18 CONECT 16 15 17 96 CONECT 17 16 97 98 99 CONECT 18 15 19 100 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 25 101 CONECT 22 21 23 24 102 CONECT 23 22 103 104 105 CONECT 24 22 106 107 108 CONECT 25 21 26 109 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 30 110 CONECT 29 28 111 CONECT 30 28 31 46 112 CONECT 31 30 32 33 113 CONECT 32 31 114 115 116 CONECT 33 31 34 117 118 CONECT 34 33 35 119 120 CONECT 35 34 36 121 122 CONECT 36 35 37 123 124 CONECT 37 36 38 125 126 CONECT 38 37 39 127 128 CONECT 39 38 40 129 130 CONECT 40 39 41 131 132 CONECT 41 40 42 133 134 CONECT 42 41 43 44 135 CONECT 43 42 136 CONECT 44 42 45 137 138 CONECT 45 44 139 140 141 CONECT 46 30 47 142 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 53 143 CONECT 50 49 51 144 145 CONECT 51 50 52 146 147 CONECT 52 51 53 148 149 CONECT 53 52 54 49 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 61 150 CONECT 57 56 58 151 152 CONECT 58 57 59 60 CONECT 59 58 153 154 CONECT 60 58 CONECT 61 56 62 63 CONECT 62 61 155 156 157 CONECT 63 61 64 65 CONECT 64 63 CONECT 65 63 66 69 158 CONECT 66 65 67 68 159 CONECT 67 66 160 161 162 CONECT 68 66 163 CONECT 69 65 70 164 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 74 165 CONECT 73 72 166 167 168 CONECT 74 72 75 169 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 78 82 170 CONECT 78 77 79 171 172 CONECT 79 78 80 81 CONECT 80 79 173 174 CONECT 81 79 CONECT 82 77 83 175 CONECT 83 82 84 3 CONECT 84 83 CONECT 85 1 CONECT 86 1 CONECT 87 1 CONECT 88 2 CONECT 89 4 CONECT 90 7 CONECT 91 8 CONECT 92 8 CONECT 93 10 CONECT 94 10 CONECT 95 12 CONECT 96 16 CONECT 97 17 CONECT 98 17 CONECT 99 17 CONECT 100 18 CONECT 101 21 CONECT 102 22 CONECT 103 23 CONECT 104 23 CONECT 105 23 CONECT 106 24 CONECT 107 24 CONECT 108 24 CONECT 109 25 CONECT 110 28 CONECT 111 29 CONECT 112 30 CONECT 113 31 CONECT 114 32 CONECT 115 32 CONECT 116 32 CONECT 117 33 CONECT 118 33 CONECT 119 34 CONECT 120 34 CONECT 121 35 CONECT 122 35 CONECT 123 36 CONECT 124 36 CONECT 125 37 CONECT 126 37 CONECT 127 38 CONECT 128 38 CONECT 129 39 CONECT 130 39 CONECT 131 40 CONECT 132 40 CONECT 133 41 CONECT 134 41 CONECT 135 42 CONECT 136 43 CONECT 137 44 CONECT 138 44 CONECT 139 45 CONECT 140 45 CONECT 141 45 CONECT 142 46 CONECT 143 49 CONECT 144 50 CONECT 145 50 CONECT 146 51 CONECT 147 51 CONECT 148 52 CONECT 149 52 CONECT 150 56 CONECT 151 57 CONECT 152 57 CONECT 153 59 CONECT 154 59 CONECT 155 62 CONECT 156 62 CONECT 157 62 CONECT 158 65 CONECT 159 66 CONECT 160 67 CONECT 161 67 CONECT 162 67 CONECT 163 68 CONECT 164 69 CONECT 165 72 CONECT 166 73 CONECT 167 73 CONECT 168 73 CONECT 169 74 CONECT 170 77 CONECT 171 78 CONECT 172 78 CONECT 173 80 CONECT 174 80 CONECT 175 82 MASTER 0 0 0 0 0 0 0 0 175 0 352 0 END SMILES for NP0010144 (Minutissamide D)[H]O[C@@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]1([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])=C(\[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])=C(\[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H] INCHI for NP0010144 (Minutissamide D)InChI=1S/C55H91N13O16/c1-10-32(70)22-19-17-15-13-14-16-18-21-29(6)43-45(74)53(82)64-42(28(4)5)52(81)61-34(12-3)48(77)63-36(26-40(57)72)50(79)60-33(11-2)47(76)62-35(25-39(56)71)49(78)59-30(7)46(75)66-44(31(8)69)55(84)67(9)38(27-41(58)73)54(83)68-24-20-23-37(68)51(80)65-43/h11-12,28-32,35-38,42-45,69-70,74H,10,13-27H2,1-9H3,(H2,56,71)(H2,57,72)(H2,58,73)(H,59,78)(H,60,79)(H,61,81)(H,62,76)(H,63,77)(H,64,82)(H,65,80)(H,66,75)/b33-11+,34-12+/t29-,30+,31+,32-,35-,36-,37-,38-,42-,43+,44-,45+/m0/s1 3D Structure for NP0010144 (Minutissamide D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C55H91N13O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1190.4080 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1189.67067 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(3R,4R,7S,10E,13S,16E,19S,22R,25S,28S,33aS)-19,28-bis(carbamoylmethyl)-10,16-diethylidene-4-hydroxy-25-[(1R)-1-hydroxyethyl]-3-[(2S,12S)-12-hydroxytetradecan-2-yl]-22,27-dimethyl-1,5,8,11,14,17,20,23,26,29-decaoxo-7-(propan-2-yl)-dotriacontahydro-1H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-13-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-[(3R,4R,7S,10E,13S,16E,19S,22R,25S,28S,33aS)-19,28-bis(carbamoylmethyl)-10,16-diethylidene-4-hydroxy-25-[(1R)-1-hydroxyethyl]-3-[(2S,12S)-12-hydroxytetradecan-2-yl]-7-isopropyl-22,27-dimethyl-1,5,8,11,14,17,20,23,26,29-decaoxo-icosahydropyrrolo[2,1-c]1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-13-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(O)CCCCCCCCC[C@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)\C(NC(=O)[C@H](CC(N)=O)NC(=O)\C(NC(=O)[C@@H](NC(=O)[C@@H]1O)C(C)C)=C/C)=C/C)[C@@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H91N13O16/c1-10-32(70)22-19-17-15-13-14-16-18-21-29(6)43-45(74)53(82)64-42(28(4)5)52(81)61-34(12-3)48(77)63-36(26-40(57)72)50(79)60-33(11-2)47(76)62-35(25-39(56)71)49(78)59-30(7)46(75)66-44(31(8)69)55(84)67(9)38(27-41(58)73)54(83)68-24-20-23-37(68)51(80)65-43/h11-12,28-32,35-38,42-45,69-70,74H,10,13-27H2,1-9H3,(H2,56,71)(H2,57,72)(H2,58,73)(H,59,78)(H,60,79)(H,61,81)(H,62,76)(H,63,77)(H,64,82)(H,65,80)(H,66,75)/b33-11+,34-12+/t29-,30+,31+,32?,35-,36-,37-,38-,42-,43+,44-,45+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QBOXPOZQNMGPJN-MVNQSCNZSA-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 | NPA001297 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 26629886 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53467423 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 69904 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
