Showing NP-Card for Verrucamide A (NP0009995)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 19:39:46 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:04:50 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0009995 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Verrucamide A | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (3S,6S,12R,15S,18S,21S,24S,27S,33R,36S,39S,42S)-33-benzyl-6,42-bis(butan-2-yl)-8,11,17,23,29,32,38,41-octahydroxy-18,24-bis(1-hydroxyethyl)-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36-tetrakis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecaazacyclodotetraconta-7,10,16,22,28,31,37,40-octaene-2,5,14,20,26,35-hexone belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Verrucamide A is found in Albifimbria verrucaria and Myrothecium. Based on a literature review very few articles have been published on (3S,6S,12R,15S,18S,21S,24S,27S,33R,36S,39S,42S)-33-benzyl-6,42-bis(butan-2-yl)-8,11,17,23,29,32,38,41-octahydroxy-18,24-bis(1-hydroxyethyl)-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36-tetrakis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecaazacyclodotetraconta-7,10,16,22,28,31,37,40-octaene-2,5,14,20,26,35-hexone. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0009995 (Verrucamide A)
Mrv1652307012120353D
214215 0 0 0 0 999 V2000
-6.4330 -8.5557 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0697 -8.3968 -0.8819 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1232 -7.5431 -0.0696 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9923 -8.1509 1.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3294 -6.0768 -0.1656 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3708 -5.3242 0.6562 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2472 -5.7547 1.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3016 -5.5888 2.6311 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9945 -6.3666 0.8691 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2477 -5.4642 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8649 -5.8994 -0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1018 -5.4209 -1.9250 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7693 -6.9191 -0.2556 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2119 -7.9369 -1.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8545 -6.5175 0.5666 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4590 -7.6727 1.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4400 -5.2897 0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6680 -5.0559 2.0872 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8450 -4.2037 -0.1100 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5965 -4.7716 -1.2494 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0799 -3.8134 -2.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6150 -5.8404 -0.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4316 -3.1207 0.6183 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5109 -2.2894 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2922 -1.0293 0.2209 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9727 -2.5722 0.4145 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4841 -2.4794 1.8238 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8072 -3.2329 1.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5725 -3.2537 2.5907 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7128 -1.8653 -0.5883 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4049 -2.7462 -1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8832 -0.5043 -0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4391 -0.0845 -1.9809 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4581 0.6060 -0.0494 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7316 0.2462 0.7211 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8147 -0.2247 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2627 1.4881 1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5455 1.3080 0.8002 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2331 2.6601 0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6414 3.2703 2.0061 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4939 3.5655 0.0090 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3412 4.2858 -1.0039 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7427 3.4892 -2.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3931 5.0069 -0.4917 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8801 4.6443 0.8146 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7059 5.7842 1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5550 4.5761 1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2541 5.0770 2.3916 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4475 3.9137 0.4620 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2562 4.7970 -0.7079 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2488 4.3758 -1.7203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0483 6.2612 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3459 3.7701 1.3796 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0519 4.2383 1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8562 5.2102 2.2769 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1870 3.8701 0.7265 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6663 4.7601 -0.2730 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2695 6.0279 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0809 6.8394 -1.0739 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0714 6.4413 1.0189 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5428 7.7106 1.5829 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5061 8.8796 0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6230 9.6761 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5609 10.7916 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4154 11.1360 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2781 10.3453 -0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3766 9.2506 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5067 6.4354 0.8023 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3430 6.8557 1.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1822 6.0736 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0628 6.9228 -0.7750 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9950 4.8490 -1.1941 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9211 4.8624 -2.3696 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5592 6.1208 -3.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5762 3.6898 -3.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9414 3.6316 -0.4456 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7108 2.4767 -0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1729 1.3860 -0.9079 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1118 2.2411 -0.0319 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7697 3.4545 0.5924 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0861 3.9175 1.6859 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1151 1.2509 1.0579 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0159 0.1926 1.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7283 0.1693 2.2656 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2120 -0.9464 0.2537 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4989 -1.6163 0.5982 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6743 -0.6243 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5814 -2.3867 1.8586 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0128 -2.9611 1.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0406 -1.8268 0.3036 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4284 -1.8069 1.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4534 -2.5872 -0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2029 -2.2278 -0.9109 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9171 -3.6700 -1.5742 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5548 -3.3021 -2.8582 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8774 -2.9691 -2.7035 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4854 -4.8126 -0.8845 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8596 -5.1764 -1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6995 -5.5941 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2992 -5.8726 1.1317 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2043 -7.9369 -0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7588 -9.6209 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4151 -8.5568 0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5847 -9.4150 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1349 -8.0153 -1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1210 -7.7203 -0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9401 -8.4361 1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2529 -7.4536 2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5556 -9.1256 1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0477 -5.8188 -1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5860 -4.2682 0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3425 -6.5611 1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0965 -7.3681 0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5407 -4.4793 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1070 -7.5631 0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3893 -8.1180 -2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1536 -7.6551 -1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3718 -8.9152 -0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9569 -7.3582 2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1963 -8.1368 0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6826 -8.4036 1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8372 -3.8720 -0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8170 -5.3992 -1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3308 -3.6473 -3.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3324 -2.8070 -1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9285 -4.3238 -2.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2920 -6.8603 -1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8373 -5.7363 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5731 -5.6850 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8638 -2.9191 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1006 -3.6905 0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4812 -1.5084 2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5829 -4.3113 1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4729 -2.9839 1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2646 -2.8944 2.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7385 -4.2070 2.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9138 -3.7372 -1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3188 -2.3340 -2.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4408 -2.9313 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8790 1.3958 -0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4884 -0.4658 1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3090 -0.4836 -1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4284 -1.0428 0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5045 0.6127 -0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3603 1.3899 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7663 1.5679 2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0186 2.4186 0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0204 0.6591 1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6808 3.0821 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6693 5.1289 -1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5693 4.0703 -3.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0809 2.5856 -2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8210 3.2388 -2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1186 4.3944 -0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1784 6.4435 1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6644 5.5505 1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8020 6.4912 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7791 2.9189 0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2507 4.8383 -1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7068 4.1284 -2.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5522 5.2138 -1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6479 3.4906 -1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7176 6.5424 0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2330 6.9518 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9712 6.4120 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6671 3.1578 2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0434 3.8176 1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1952 2.8190 0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5611 4.3860 -1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9251 5.6689 1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4475 7.4903 1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9245 7.9639 2.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5582 9.4687 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4293 11.4297 -0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3845 12.0143 -1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6347 10.6043 -1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5520 8.6510 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8528 7.5885 2.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6125 6.0098 2.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3281 7.2502 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9667 4.9445 -1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9787 4.9601 -2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3538 6.9019 -3.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6280 6.5713 -2.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4672 5.9001 -4.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4873 3.4455 -3.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7261 3.9445 -4.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2130 2.8127 -3.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1275 3.6193 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7120 1.8849 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8047 3.1032 0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9546 4.1981 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6709 4.3164 2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3513 1.3931 1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2888 -0.3941 -0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7815 -2.3037 -0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6039 -1.1089 0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4562 0.2043 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9176 -0.2362 1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8456 -3.2179 1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4800 -1.8014 2.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0958 -3.7209 2.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6715 -2.0754 2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2837 -3.3224 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6873 -0.9495 1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8500 -2.6666 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1608 -1.6115 2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9135 -4.1550 -1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9950 -2.5267 -3.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5612 -4.1752 -3.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4944 -3.3680 -3.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5922 -4.3949 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9284 -5.8964 -2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2047 -5.8402 -0.2760 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 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
19 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
26 30 1 0 0 0 0
30 31 1 0 0 0 0
30 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
34 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
41 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
49 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 2 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
60 68 1 0 0 0 0
68 69 1 0 0 0 0
68 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
73 74 1 0 0 0 0
73 75 1 0 0 0 0
72 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
79 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
86 88 1 0 0 0 0
88 89 1 0 0 0 0
85 90 1 0 0 0 0
90 91 1 0 0 0 0
90 92 1 0 0 0 0
92 93 2 0 0 0 0
92 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
94 97 1 0 0 0 0
97 98 1 0 0 0 0
97 99 1 0 0 0 0
99100 2 0 0 0 0
99 5 1 0 0 0 0
67 62 1 0 0 0 0
1101 1 0 0 0 0
1102 1 0 0 0 0
1103 1 0 0 0 0
2104 1 0 0 0 0
2105 1 0 0 0 0
3106 1 6 0 0 0
4107 1 0 0 0 0
4108 1 0 0 0 0
4109 1 0 0 0 0
5110 1 6 0 0 0
6111 1 0 0 0 0
9112 1 0 0 0 0
9113 1 0 0 0 0
10114 1 0 0 0 0
13115 1 1 0 0 0
14116 1 0 0 0 0
14117 1 0 0 0 0
14118 1 0 0 0 0
16119 1 0 0 0 0
16120 1 0 0 0 0
16121 1 0 0 0 0
19122 1 6 0 0 0
20123 1 6 0 0 0
21124 1 0 0 0 0
21125 1 0 0 0 0
21126 1 0 0 0 0
22127 1 0 0 0 0
22128 1 0 0 0 0
22129 1 0 0 0 0
23130 1 0 0 0 0
26131 1 6 0 0 0
27132 1 1 0 0 0
28133 1 0 0 0 0
28134 1 0 0 0 0
28135 1 0 0 0 0
29136 1 0 0 0 0
31137 1 0 0 0 0
31138 1 0 0 0 0
31139 1 0 0 0 0
34140 1 6 0 0 0
35141 1 1 0 0 0
36142 1 0 0 0 0
36143 1 0 0 0 0
36144 1 0 0 0 0
37145 1 0 0 0 0
37146 1 0 0 0 0
37147 1 0 0 0 0
38148 1 0 0 0 0
41149 1 6 0 0 0
42150 1 6 0 0 0
43151 1 0 0 0 0
43152 1 0 0 0 0
43153 1 0 0 0 0
44154 1 0 0 0 0
46155 1 0 0 0 0
46156 1 0 0 0 0
46157 1 0 0 0 0
49158 1 6 0 0 0
50159 1 6 0 0 0
51160 1 0 0 0 0
51161 1 0 0 0 0
51162 1 0 0 0 0
52163 1 0 0 0 0
52164 1 0 0 0 0
52165 1 0 0 0 0
53166 1 0 0 0 0
56167 1 0 0 0 0
56168 1 0 0 0 0
57169 1 0 0 0 0
60170 1 1 0 0 0
61171 1 0 0 0 0
61172 1 0 0 0 0
63173 1 0 0 0 0
64174 1 0 0 0 0
65175 1 0 0 0 0
66176 1 0 0 0 0
67177 1 0 0 0 0
69178 1 0 0 0 0
69179 1 0 0 0 0
69180 1 0 0 0 0
72181 1 6 0 0 0
73182 1 1 0 0 0
74183 1 0 0 0 0
74184 1 0 0 0 0
74185 1 0 0 0 0
75186 1 0 0 0 0
75187 1 0 0 0 0
75188 1 0 0 0 0
76189 1 0 0 0 0
79190 1 6 0 0 0
80191 1 0 0 0 0
80192 1 0 0 0 0
81193 1 0 0 0 0
82194 1 0 0 0 0
85195 1 6 0 0 0
86196 1 6 0 0 0
87197 1 0 0 0 0
87198 1 0 0 0 0
87199 1 0 0 0 0
88200 1 0 0 0 0
88201 1 0 0 0 0
89202 1 0 0 0 0
89203 1 0 0 0 0
89204 1 0 0 0 0
91205 1 0 0 0 0
91206 1 0 0 0 0
91207 1 0 0 0 0
94208 1 6 0 0 0
95209 1 0 0 0 0
95210 1 0 0 0 0
96211 1 0 0 0 0
98212 1 0 0 0 0
98213 1 0 0 0 0
98214 1 0 0 0 0
M END
3D MOL for NP0009995 (Verrucamide A)
RDKit 3D
214215 0 0 0 0 0 0 0 0999 V2000
-6.4330 -8.5557 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0697 -8.3968 -0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1232 -7.5431 -0.0696 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9923 -8.1509 1.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3294 -6.0768 -0.1656 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3708 -5.3242 0.6562 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2472 -5.7547 1.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3016 -5.5888 2.6311 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9945 -6.3666 0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2477 -5.4642 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8649 -5.8994 -0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1018 -5.4209 -1.9250 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7693 -6.9191 -0.2556 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2119 -7.9369 -1.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8545 -6.5175 0.5666 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4590 -7.6727 1.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4400 -5.2897 0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6680 -5.0559 2.0872 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8450 -4.2037 -0.1100 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5965 -4.7716 -1.2494 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0799 -3.8134 -2.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6150 -5.8404 -0.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4316 -3.1207 0.6183 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5109 -2.2894 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2922 -1.0293 0.2209 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9727 -2.5722 0.4145 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4841 -2.4794 1.8238 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8072 -3.2329 1.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5725 -3.2537 2.5907 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7128 -1.8653 -0.5883 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4049 -2.7462 -1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8832 -0.5043 -0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4391 -0.0845 -1.9809 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4581 0.6060 -0.0494 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7316 0.2462 0.7211 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8147 -0.2247 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2627 1.4881 1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5455 1.3080 0.8002 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2331 2.6601 0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6414 3.2703 2.0061 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4939 3.5655 0.0090 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3412 4.2858 -1.0039 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7427 3.4892 -2.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3931 5.0069 -0.4917 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8801 4.6443 0.8146 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7059 5.7842 1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5550 4.5761 1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2541 5.0770 2.3916 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4475 3.9137 0.4620 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2562 4.7970 -0.7079 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2488 4.3758 -1.7203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0483 6.2612 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3459 3.7701 1.3796 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0519 4.2383 1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8562 5.2102 2.2769 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1870 3.8701 0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6663 4.7601 -0.2730 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2695 6.0279 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0809 6.8394 -1.0739 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0714 6.4413 1.0189 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5428 7.7106 1.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5061 8.8796 0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6230 9.6761 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5609 10.7916 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4154 11.1360 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2781 10.3453 -0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3766 9.2506 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5067 6.4354 0.8023 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3430 6.8557 1.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1822 6.0736 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0628 6.9228 -0.7750 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9950 4.8490 -1.1941 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9211 4.8624 -2.3696 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5592 6.1208 -3.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5762 3.6898 -3.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9414 3.6316 -0.4456 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7108 2.4767 -0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1729 1.3860 -0.9079 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1118 2.2411 -0.0319 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7697 3.4545 0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0861 3.9175 1.6859 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1151 1.2509 1.0579 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0159 0.1926 1.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7283 0.1693 2.2656 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2120 -0.9464 0.2537 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4989 -1.6163 0.5982 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6743 -0.6243 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5814 -2.3867 1.8586 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0128 -2.9611 1.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0406 -1.8268 0.3036 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4284 -1.8069 1.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4534 -2.5872 -0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2029 -2.2278 -0.9109 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9171 -3.6700 -1.5742 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5548 -3.3021 -2.8582 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8774 -2.9691 -2.7035 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4854 -4.8126 -0.8845 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8596 -5.1764 -1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6995 -5.5941 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2992 -5.8726 1.1317 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2043 -7.9369 -0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7588 -9.6209 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4151 -8.5568 0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5847 -9.4150 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1349 -8.0153 -1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1210 -7.7203 -0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9401 -8.4361 1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2529 -7.4536 2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5556 -9.1256 1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0477 -5.8188 -1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5860 -4.2682 0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3425 -6.5611 1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0965 -7.3681 0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5407 -4.4793 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1070 -7.5631 0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3893 -8.1180 -2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1536 -7.6551 -1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3718 -8.9152 -0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9569 -7.3582 2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1963 -8.1368 0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6826 -8.4036 1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8372 -3.8720 -0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8170 -5.3992 -1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3308 -3.6473 -3.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3324 -2.8070 -1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9285 -4.3238 -2.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2920 -6.8603 -1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8373 -5.7363 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5731 -5.6850 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8638 -2.9191 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1006 -3.6905 0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4812 -1.5084 2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5829 -4.3113 1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4729 -2.9839 1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2646 -2.8944 2.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7385 -4.2070 2.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9138 -3.7372 -1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3188 -2.3340 -2.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4408 -2.9313 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8790 1.3958 -0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4884 -0.4658 1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3090 -0.4836 -1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4284 -1.0428 0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5045 0.6127 -0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3603 1.3899 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7663 1.5679 2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0186 2.4186 0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0204 0.6591 1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6808 3.0821 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6693 5.1289 -1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5693 4.0703 -3.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0809 2.5856 -2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8210 3.2388 -2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1186 4.3944 -0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1784 6.4435 1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6644 5.5505 1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8020 6.4912 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7791 2.9189 0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2507 4.8383 -1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7068 4.1284 -2.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5522 5.2138 -1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6479 3.4906 -1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7176 6.5424 0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2330 6.9518 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9712 6.4120 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6671 3.1578 2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0434 3.8176 1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1952 2.8190 0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5611 4.3860 -1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9251 5.6689 1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4475 7.4903 1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9245 7.9639 2.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5582 9.4687 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4293 11.4297 -0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3845 12.0143 -1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6347 10.6043 -1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5520 8.6510 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8528 7.5885 2.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6125 6.0098 2.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3281 7.2502 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9667 4.9445 -1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9787 4.9601 -2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3538 6.9019 -3.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6280 6.5713 -2.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4672 5.9001 -4.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4873 3.4455 -3.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7261 3.9445 -4.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2130 2.8127 -3.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1275 3.6193 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7120 1.8849 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8047 3.1032 0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9546 4.1981 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6709 4.3164 2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3513 1.3931 1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2888 -0.3941 -0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7815 -2.3037 -0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6039 -1.1089 0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4562 0.2043 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9176 -0.2362 1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8456 -3.2179 1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4800 -1.8014 2.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0958 -3.7209 2.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6715 -2.0754 2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2837 -3.3224 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6873 -0.9495 1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8500 -2.6666 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1608 -1.6115 2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9135 -4.1550 -1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9950 -2.5267 -3.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5612 -4.1752 -3.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4944 -3.3680 -3.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5922 -4.3949 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9284 -5.8964 -2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2047 -5.8402 -0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
13 15 1 0
15 16 1 0
15 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
20 22 1 0
19 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
27 29 1 0
26 30 1 0
30 31 1 0
30 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
35 37 1 0
34 38 1 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
42 44 1 0
41 45 1 0
45 46 1 0
45 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
50 52 1 0
49 53 1 0
53 54 1 0
54 55 2 0
54 56 1 0
56 57 1 0
57 58 1 0
58 59 2 0
58 60 1 0
60 61 1 0
61 62 1 0
62 63 2 0
63 64 1 0
64 65 2 0
65 66 1 0
66 67 2 0
60 68 1 0
68 69 1 0
68 70 1 0
70 71 2 0
70 72 1 0
72 73 1 0
73 74 1 0
73 75 1 0
72 76 1 0
76 77 1 0
77 78 2 0
77 79 1 0
79 80 1 0
80 81 1 0
79 82 1 0
82 83 1 0
83 84 2 0
83 85 1 0
85 86 1 0
86 87 1 0
86 88 1 0
88 89 1 0
85 90 1 0
90 91 1 0
90 92 1 0
92 93 2 0
92 94 1 0
94 95 1 0
95 96 1 0
94 97 1 0
97 98 1 0
97 99 1 0
99100 2 0
99 5 1 0
67 62 1 0
1101 1 0
1102 1 0
1103 1 0
2104 1 0
2105 1 0
3106 1 6
4107 1 0
4108 1 0
4109 1 0
5110 1 6
6111 1 0
9112 1 0
9113 1 0
10114 1 0
13115 1 1
14116 1 0
14117 1 0
14118 1 0
16119 1 0
16120 1 0
16121 1 0
19122 1 6
20123 1 6
21124 1 0
21125 1 0
21126 1 0
22127 1 0
22128 1 0
22129 1 0
23130 1 0
26131 1 6
27132 1 1
28133 1 0
28134 1 0
28135 1 0
29136 1 0
31137 1 0
31138 1 0
31139 1 0
34140 1 6
35141 1 1
36142 1 0
36143 1 0
36144 1 0
37145 1 0
37146 1 0
37147 1 0
38148 1 0
41149 1 6
42150 1 6
43151 1 0
43152 1 0
43153 1 0
44154 1 0
46155 1 0
46156 1 0
46157 1 0
49158 1 6
50159 1 6
51160 1 0
51161 1 0
51162 1 0
52163 1 0
52164 1 0
52165 1 0
53166 1 0
56167 1 0
56168 1 0
57169 1 0
60170 1 1
61171 1 0
61172 1 0
63173 1 0
64174 1 0
65175 1 0
66176 1 0
67177 1 0
69178 1 0
69179 1 0
69180 1 0
72181 1 6
73182 1 1
74183 1 0
74184 1 0
74185 1 0
75186 1 0
75187 1 0
75188 1 0
76189 1 0
79190 1 6
80191 1 0
80192 1 0
81193 1 0
82194 1 0
85195 1 6
86196 1 6
87197 1 0
87198 1 0
87199 1 0
88200 1 0
88201 1 0
89202 1 0
89203 1 0
89204 1 0
91205 1 0
91206 1 0
91207 1 0
94208 1 6
95209 1 0
95210 1 0
96211 1 0
98212 1 0
98213 1 0
98214 1 0
M END
3D SDF for NP0009995 (Verrucamide A)
Mrv1652307012120353D
214215 0 0 0 0 999 V2000
-6.4330 -8.5557 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0697 -8.3968 -0.8819 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1232 -7.5431 -0.0696 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9923 -8.1509 1.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3294 -6.0768 -0.1656 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3708 -5.3242 0.6562 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2472 -5.7547 1.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3016 -5.5888 2.6311 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9945 -6.3666 0.8691 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2477 -5.4642 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8649 -5.8994 -0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1018 -5.4209 -1.9250 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7693 -6.9191 -0.2556 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2119 -7.9369 -1.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8545 -6.5175 0.5666 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4590 -7.6727 1.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4400 -5.2897 0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6680 -5.0559 2.0872 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8450 -4.2037 -0.1100 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5965 -4.7716 -1.2494 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0799 -3.8134 -2.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6150 -5.8404 -0.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4316 -3.1207 0.6183 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5109 -2.2894 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2922 -1.0293 0.2209 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9727 -2.5722 0.4145 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4841 -2.4794 1.8238 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8072 -3.2329 1.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5725 -3.2537 2.5907 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7128 -1.8653 -0.5883 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4049 -2.7462 -1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8832 -0.5043 -0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4391 -0.0845 -1.9809 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4581 0.6060 -0.0494 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7316 0.2462 0.7211 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8147 -0.2247 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2627 1.4881 1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5455 1.3080 0.8002 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2331 2.6601 0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6414 3.2703 2.0061 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4939 3.5655 0.0090 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3412 4.2858 -1.0039 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7427 3.4892 -2.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3931 5.0069 -0.4917 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8801 4.6443 0.8146 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7059 5.7842 1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5550 4.5761 1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2541 5.0770 2.3916 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4475 3.9137 0.4620 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2562 4.7970 -0.7079 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2488 4.3758 -1.7203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0483 6.2612 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3459 3.7701 1.3796 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0519 4.2383 1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8562 5.2102 2.2769 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1870 3.8701 0.7265 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6663 4.7601 -0.2730 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2695 6.0279 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0809 6.8394 -1.0739 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0714 6.4413 1.0189 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5428 7.7106 1.5829 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5061 8.8796 0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6230 9.6761 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5609 10.7916 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4154 11.1360 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2781 10.3453 -0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3766 9.2506 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5067 6.4354 0.8023 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3430 6.8557 1.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1822 6.0736 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0628 6.9228 -0.7750 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9950 4.8490 -1.1941 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9211 4.8624 -2.3696 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5592 6.1208 -3.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5762 3.6898 -3.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9414 3.6316 -0.4456 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7108 2.4767 -0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1729 1.3860 -0.9079 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1118 2.2411 -0.0319 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7697 3.4545 0.5924 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0861 3.9175 1.6859 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1151 1.2509 1.0579 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0159 0.1926 1.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7283 0.1693 2.2656 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2120 -0.9464 0.2537 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4989 -1.6163 0.5982 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6743 -0.6243 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5814 -2.3867 1.8586 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0128 -2.9611 1.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0406 -1.8268 0.3036 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4284 -1.8069 1.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4534 -2.5872 -0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2029 -2.2278 -0.9109 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9171 -3.6700 -1.5742 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5548 -3.3021 -2.8582 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8774 -2.9691 -2.7035 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4854 -4.8126 -0.8845 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8596 -5.1764 -1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6995 -5.5941 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2992 -5.8726 1.1317 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2043 -7.9369 -0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7588 -9.6209 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4151 -8.5568 0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5847 -9.4150 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1349 -8.0153 -1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1210 -7.7203 -0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9401 -8.4361 1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2529 -7.4536 2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5556 -9.1256 1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0477 -5.8188 -1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5860 -4.2682 0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3425 -6.5611 1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0965 -7.3681 0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5407 -4.4793 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1070 -7.5631 0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3893 -8.1180 -2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1536 -7.6551 -1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3718 -8.9152 -0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9569 -7.3582 2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1963 -8.1368 0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6826 -8.4036 1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8372 -3.8720 -0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8170 -5.3992 -1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3308 -3.6473 -3.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3324 -2.8070 -1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9285 -4.3238 -2.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2920 -6.8603 -1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8373 -5.7363 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5731 -5.6850 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8638 -2.9191 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1006 -3.6905 0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4812 -1.5084 2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5829 -4.3113 1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4729 -2.9839 1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2646 -2.8944 2.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7385 -4.2070 2.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9138 -3.7372 -1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3188 -2.3340 -2.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4408 -2.9313 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8790 1.3958 -0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4884 -0.4658 1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3090 -0.4836 -1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4284 -1.0428 0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5045 0.6127 -0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3603 1.3899 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7663 1.5679 2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0186 2.4186 0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0204 0.6591 1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6808 3.0821 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6693 5.1289 -1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5693 4.0703 -3.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0809 2.5856 -2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8210 3.2388 -2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1186 4.3944 -0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1784 6.4435 1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6644 5.5505 1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8020 6.4912 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7791 2.9189 0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2507 4.8383 -1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7068 4.1284 -2.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5522 5.2138 -1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6479 3.4906 -1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7176 6.5424 0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2330 6.9518 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9712 6.4120 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6671 3.1578 2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0434 3.8176 1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1952 2.8190 0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5611 4.3860 -1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9251 5.6689 1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4475 7.4903 1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9245 7.9639 2.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5582 9.4687 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4293 11.4297 -0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3845 12.0143 -1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6347 10.6043 -1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5520 8.6510 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8528 7.5885 2.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6125 6.0098 2.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3281 7.2502 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9667 4.9445 -1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9787 4.9601 -2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3538 6.9019 -3.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6280 6.5713 -2.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4672 5.9001 -4.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4873 3.4455 -3.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7261 3.9445 -4.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2130 2.8127 -3.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1275 3.6193 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7120 1.8849 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8047 3.1032 0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9546 4.1981 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6709 4.3164 2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3513 1.3931 1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2888 -0.3941 -0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7815 -2.3037 -0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6039 -1.1089 0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4562 0.2043 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9176 -0.2362 1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8456 -3.2179 1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4800 -1.8014 2.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0958 -3.7209 2.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6715 -2.0754 2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2837 -3.3224 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6873 -0.9495 1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8500 -2.6666 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1608 -1.6115 2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9135 -4.1550 -1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9950 -2.5267 -3.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5612 -4.1752 -3.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4944 -3.3680 -3.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5922 -4.3949 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9284 -5.8964 -2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2047 -5.8402 -0.2760 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 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
19 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
26 30 1 0 0 0 0
30 31 1 0 0 0 0
30 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
34 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
41 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
49 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 2 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
60 68 1 0 0 0 0
68 69 1 0 0 0 0
68 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
73 74 1 0 0 0 0
73 75 1 0 0 0 0
72 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
79 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
86 88 1 0 0 0 0
88 89 1 0 0 0 0
85 90 1 0 0 0 0
90 91 1 0 0 0 0
90 92 1 0 0 0 0
92 93 2 0 0 0 0
92 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
94 97 1 0 0 0 0
97 98 1 0 0 0 0
97 99 1 0 0 0 0
99100 2 0 0 0 0
99 5 1 0 0 0 0
67 62 1 0 0 0 0
1101 1 0 0 0 0
1102 1 0 0 0 0
1103 1 0 0 0 0
2104 1 0 0 0 0
2105 1 0 0 0 0
3106 1 6 0 0 0
4107 1 0 0 0 0
4108 1 0 0 0 0
4109 1 0 0 0 0
5110 1 6 0 0 0
6111 1 0 0 0 0
9112 1 0 0 0 0
9113 1 0 0 0 0
10114 1 0 0 0 0
13115 1 1 0 0 0
14116 1 0 0 0 0
14117 1 0 0 0 0
14118 1 0 0 0 0
16119 1 0 0 0 0
16120 1 0 0 0 0
16121 1 0 0 0 0
19122 1 6 0 0 0
20123 1 6 0 0 0
21124 1 0 0 0 0
21125 1 0 0 0 0
21126 1 0 0 0 0
22127 1 0 0 0 0
22128 1 0 0 0 0
22129 1 0 0 0 0
23130 1 0 0 0 0
26131 1 6 0 0 0
27132 1 1 0 0 0
28133 1 0 0 0 0
28134 1 0 0 0 0
28135 1 0 0 0 0
29136 1 0 0 0 0
31137 1 0 0 0 0
31138 1 0 0 0 0
31139 1 0 0 0 0
34140 1 6 0 0 0
35141 1 1 0 0 0
36142 1 0 0 0 0
36143 1 0 0 0 0
36144 1 0 0 0 0
37145 1 0 0 0 0
37146 1 0 0 0 0
37147 1 0 0 0 0
38148 1 0 0 0 0
41149 1 6 0 0 0
42150 1 6 0 0 0
43151 1 0 0 0 0
43152 1 0 0 0 0
43153 1 0 0 0 0
44154 1 0 0 0 0
46155 1 0 0 0 0
46156 1 0 0 0 0
46157 1 0 0 0 0
49158 1 6 0 0 0
50159 1 6 0 0 0
51160 1 0 0 0 0
51161 1 0 0 0 0
51162 1 0 0 0 0
52163 1 0 0 0 0
52164 1 0 0 0 0
52165 1 0 0 0 0
53166 1 0 0 0 0
56167 1 0 0 0 0
56168 1 0 0 0 0
57169 1 0 0 0 0
60170 1 1 0 0 0
61171 1 0 0 0 0
61172 1 0 0 0 0
63173 1 0 0 0 0
64174 1 0 0 0 0
65175 1 0 0 0 0
66176 1 0 0 0 0
67177 1 0 0 0 0
69178 1 0 0 0 0
69179 1 0 0 0 0
69180 1 0 0 0 0
72181 1 6 0 0 0
73182 1 1 0 0 0
74183 1 0 0 0 0
74184 1 0 0 0 0
74185 1 0 0 0 0
75186 1 0 0 0 0
75187 1 0 0 0 0
75188 1 0 0 0 0
76189 1 0 0 0 0
79190 1 6 0 0 0
80191 1 0 0 0 0
80192 1 0 0 0 0
81193 1 0 0 0 0
82194 1 0 0 0 0
85195 1 6 0 0 0
86196 1 6 0 0 0
87197 1 0 0 0 0
87198 1 0 0 0 0
87199 1 0 0 0 0
88200 1 0 0 0 0
88201 1 0 0 0 0
89202 1 0 0 0 0
89203 1 0 0 0 0
89204 1 0 0 0 0
91205 1 0 0 0 0
91206 1 0 0 0 0
91207 1 0 0 0 0
94208 1 6 0 0 0
95209 1 0 0 0 0
95210 1 0 0 0 0
96211 1 0 0 0 0
98212 1 0 0 0 0
98213 1 0 0 0 0
98214 1 0 0 0 0
M END
> <DATABASE_ID>
NP0009995
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N(C(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])(C([H])([H])[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])([H])[H])C([H])([H])O[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C68H114N14O18/c1-22-38(11)53-68(100)79(18)46(33-84)63(95)80(19)54(39(12)23-2)60(92)71-44(32-83)58(90)74-51(36(7)8)65(97)78(17)45(29-43-27-25-24-26-28-43)59(91)70-31-47(87)72-49(34(3)4)66(98)81(20)55(41(14)85)62(94)76-52(37(9)10)67(99)82(21)56(42(15)86)61(93)75-50(35(5)6)64(96)77(16)40(13)57(89)69-30-48(88)73-53/h24-28,34-42,44-46,49-56,83-86H,22-23,29-33H2,1-21H3,(H,69,89)(H,70,91)(H,71,92)(H,72,87)(H,73,88)(H,74,90)(H,75,93)(H,76,94)/t38-,39+,40+,41-,42-,44-,45+,46-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1
> <INCHI_KEY>
BUPUBRBSFXCQCS-YKZDBECRSA-N
> <FORMULA>
C68H114N14O18
> <MOLECULAR_WEIGHT>
1415.74
> <EXACT_MASS>
1414.843552887
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
214
> <JCHEM_AVERAGE_POLARIZABILITY>
151.31299540496548
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,6S,12R,15S,18S,21S,24S,27S,33R,36S,39S,42S)-33-benzyl-42-[(2R)-butan-2-yl]-6-[(2S)-butan-2-yl]-18,24-bis[(1S)-1-hydroxyethyl]-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36-tetrakis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecaazacyclodotetracontane-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecone
> <ALOGPS_LOGP>
2.36
> <JCHEM_LOGP>
-2.7907928449999972
> <ALOGPS_LOGS>
-4.45
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.771549043806015
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.40222192984757
> <JCHEM_POLAR_SURFACE_AREA>
435.5799999999999
> <JCHEM_REFRACTIVITY>
365.363
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.99e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,12R,15S,18S,21S,24S,27S,33R,36S,39S,42S)-33-benzyl-42-[(2R)-butan-2-yl]-6-[(2S)-butan-2-yl]-18,24-bis[(1S)-1-hydroxyethyl]-3,39-bis(hydroxymethyl)-15,21,27,36-tetraisopropyl-1,4,12,13,19,25,34-heptamethyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecaazacyclodotetracontane-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0009995 (Verrucamide A)
RDKit 3D
214215 0 0 0 0 0 0 0 0999 V2000
-6.4330 -8.5557 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0697 -8.3968 -0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1232 -7.5431 -0.0696 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9923 -8.1509 1.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3294 -6.0768 -0.1656 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3708 -5.3242 0.6562 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2472 -5.7547 1.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3016 -5.5888 2.6311 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9945 -6.3666 0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2477 -5.4642 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8649 -5.8994 -0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1018 -5.4209 -1.9250 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7693 -6.9191 -0.2556 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2119 -7.9369 -1.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8545 -6.5175 0.5666 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4590 -7.6727 1.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4400 -5.2897 0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6680 -5.0559 2.0872 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8450 -4.2037 -0.1100 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5965 -4.7716 -1.2494 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0799 -3.8134 -2.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6150 -5.8404 -0.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4316 -3.1207 0.6183 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5109 -2.2894 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2922 -1.0293 0.2209 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9727 -2.5722 0.4145 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4841 -2.4794 1.8238 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8072 -3.2329 1.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5725 -3.2537 2.5907 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7128 -1.8653 -0.5883 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4049 -2.7462 -1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8832 -0.5043 -0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4391 -0.0845 -1.9809 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4581 0.6060 -0.0494 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7316 0.2462 0.7211 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8147 -0.2247 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2627 1.4881 1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5455 1.3080 0.8002 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2331 2.6601 0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6414 3.2703 2.0061 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4939 3.5655 0.0090 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3412 4.2858 -1.0039 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7427 3.4892 -2.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3931 5.0069 -0.4917 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8801 4.6443 0.8146 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7059 5.7842 1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5550 4.5761 1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2541 5.0770 2.3916 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4475 3.9137 0.4620 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2562 4.7970 -0.7079 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2488 4.3758 -1.7203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0483 6.2612 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3459 3.7701 1.3796 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0519 4.2383 1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8562 5.2102 2.2769 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1870 3.8701 0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6663 4.7601 -0.2730 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2695 6.0279 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0809 6.8394 -1.0739 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0714 6.4413 1.0189 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5428 7.7106 1.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5061 8.8796 0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6230 9.6761 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5609 10.7916 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4154 11.1360 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2781 10.3453 -0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3766 9.2506 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5067 6.4354 0.8023 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3430 6.8557 1.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1822 6.0736 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0628 6.9228 -0.7750 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9950 4.8490 -1.1941 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9211 4.8624 -2.3696 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5592 6.1208 -3.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5762 3.6898 -3.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9414 3.6316 -0.4456 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7108 2.4767 -0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1729 1.3860 -0.9079 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1118 2.2411 -0.0319 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7697 3.4545 0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0861 3.9175 1.6859 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1151 1.2509 1.0579 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0159 0.1926 1.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7283 0.1693 2.2656 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2120 -0.9464 0.2537 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4989 -1.6163 0.5982 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6743 -0.6243 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5814 -2.3867 1.8586 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0128 -2.9611 1.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0406 -1.8268 0.3036 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4284 -1.8069 1.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4534 -2.5872 -0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2029 -2.2278 -0.9109 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9171 -3.6700 -1.5742 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5548 -3.3021 -2.8582 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8774 -2.9691 -2.7035 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4854 -4.8126 -0.8845 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8596 -5.1764 -1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6995 -5.5941 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2992 -5.8726 1.1317 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2043 -7.9369 -0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7588 -9.6209 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4151 -8.5568 0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5847 -9.4150 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1349 -8.0153 -1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1210 -7.7203 -0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9401 -8.4361 1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2529 -7.4536 2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5556 -9.1256 1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0477 -5.8188 -1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5860 -4.2682 0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3425 -6.5611 1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0965 -7.3681 0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5407 -4.4793 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1070 -7.5631 0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3893 -8.1180 -2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1536 -7.6551 -1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3718 -8.9152 -0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9569 -7.3582 2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1963 -8.1368 0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6826 -8.4036 1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8372 -3.8720 -0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8170 -5.3992 -1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3308 -3.6473 -3.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3324 -2.8070 -1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9285 -4.3238 -2.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2920 -6.8603 -1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8373 -5.7363 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5731 -5.6850 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8638 -2.9191 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1006 -3.6905 0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4812 -1.5084 2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5829 -4.3113 1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4729 -2.9839 1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2646 -2.8944 2.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7385 -4.2070 2.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9138 -3.7372 -1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3188 -2.3340 -2.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4408 -2.9313 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8790 1.3958 -0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4884 -0.4658 1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3090 -0.4836 -1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4284 -1.0428 0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5045 0.6127 -0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3603 1.3899 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7663 1.5679 2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0186 2.4186 0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0204 0.6591 1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6808 3.0821 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6693 5.1289 -1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5693 4.0703 -3.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0809 2.5856 -2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8210 3.2388 -2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1186 4.3944 -0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1784 6.4435 1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6644 5.5505 1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8020 6.4912 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7791 2.9189 0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2507 4.8383 -1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7068 4.1284 -2.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5522 5.2138 -1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6479 3.4906 -1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7176 6.5424 0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2330 6.9518 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9712 6.4120 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6671 3.1578 2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0434 3.8176 1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1952 2.8190 0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5611 4.3860 -1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9251 5.6689 1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4475 7.4903 1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9245 7.9639 2.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5582 9.4687 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4293 11.4297 -0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3845 12.0143 -1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6347 10.6043 -1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5520 8.6510 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8528 7.5885 2.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6125 6.0098 2.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3281 7.2502 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9667 4.9445 -1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9787 4.9601 -2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3538 6.9019 -3.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6280 6.5713 -2.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4672 5.9001 -4.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4873 3.4455 -3.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7261 3.9445 -4.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2130 2.8127 -3.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1275 3.6193 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7120 1.8849 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8047 3.1032 0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9546 4.1981 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6709 4.3164 2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3513 1.3931 1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2888 -0.3941 -0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7815 -2.3037 -0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6039 -1.1089 0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4562 0.2043 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9176 -0.2362 1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8456 -3.2179 1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4800 -1.8014 2.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0958 -3.7209 2.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6715 -2.0754 2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2837 -3.3224 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6873 -0.9495 1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8500 -2.6666 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1608 -1.6115 2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9135 -4.1550 -1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9950 -2.5267 -3.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5612 -4.1752 -3.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4944 -3.3680 -3.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5922 -4.3949 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9284 -5.8964 -2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2047 -5.8402 -0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
13 15 1 0
15 16 1 0
15 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
20 22 1 0
19 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
27 29 1 0
26 30 1 0
30 31 1 0
30 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
35 37 1 0
34 38 1 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
42 44 1 0
41 45 1 0
45 46 1 0
45 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
50 52 1 0
49 53 1 0
53 54 1 0
54 55 2 0
54 56 1 0
56 57 1 0
57 58 1 0
58 59 2 0
58 60 1 0
60 61 1 0
61 62 1 0
62 63 2 0
63 64 1 0
64 65 2 0
65 66 1 0
66 67 2 0
60 68 1 0
68 69 1 0
68 70 1 0
70 71 2 0
70 72 1 0
72 73 1 0
73 74 1 0
73 75 1 0
72 76 1 0
76 77 1 0
77 78 2 0
77 79 1 0
79 80 1 0
80 81 1 0
79 82 1 0
82 83 1 0
83 84 2 0
83 85 1 0
85 86 1 0
86 87 1 0
86 88 1 0
88 89 1 0
85 90 1 0
90 91 1 0
90 92 1 0
92 93 2 0
92 94 1 0
94 95 1 0
95 96 1 0
94 97 1 0
97 98 1 0
97 99 1 0
99100 2 0
99 5 1 0
67 62 1 0
1101 1 0
1102 1 0
1103 1 0
2104 1 0
2105 1 0
3106 1 6
4107 1 0
4108 1 0
4109 1 0
5110 1 6
6111 1 0
9112 1 0
9113 1 0
10114 1 0
13115 1 1
14116 1 0
14117 1 0
14118 1 0
16119 1 0
16120 1 0
16121 1 0
19122 1 6
20123 1 6
21124 1 0
21125 1 0
21126 1 0
22127 1 0
22128 1 0
22129 1 0
23130 1 0
26131 1 6
27132 1 1
28133 1 0
28134 1 0
28135 1 0
29136 1 0
31137 1 0
31138 1 0
31139 1 0
34140 1 6
35141 1 1
36142 1 0
36143 1 0
36144 1 0
37145 1 0
37146 1 0
37147 1 0
38148 1 0
41149 1 6
42150 1 6
43151 1 0
43152 1 0
43153 1 0
44154 1 0
46155 1 0
46156 1 0
46157 1 0
49158 1 6
50159 1 6
51160 1 0
51161 1 0
51162 1 0
52163 1 0
52164 1 0
52165 1 0
53166 1 0
56167 1 0
56168 1 0
57169 1 0
60170 1 1
61171 1 0
61172 1 0
63173 1 0
64174 1 0
65175 1 0
66176 1 0
67177 1 0
69178 1 0
69179 1 0
69180 1 0
72181 1 6
73182 1 1
74183 1 0
74184 1 0
74185 1 0
75186 1 0
75187 1 0
75188 1 0
76189 1 0
79190 1 6
80191 1 0
80192 1 0
81193 1 0
82194 1 0
85195 1 6
86196 1 6
87197 1 0
87198 1 0
87199 1 0
88200 1 0
88201 1 0
89202 1 0
89203 1 0
89204 1 0
91205 1 0
91206 1 0
91207 1 0
94208 1 6
95209 1 0
95210 1 0
96211 1 0
98212 1 0
98213 1 0
98214 1 0
M END
PDB for NP0009995 (Verrucamide A)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 -6.433 -8.556 -0.315 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.070 -8.397 -0.882 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.123 -7.543 -0.070 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.992 -8.151 1.272 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.329 -6.077 -0.166 0.00 0.00 C+0 HETATM 6 N UNK 0 -3.371 -5.324 0.656 0.00 0.00 N+0 HETATM 7 C UNK 0 -2.247 -5.755 1.336 0.00 0.00 C+0 HETATM 8 O UNK 0 -2.302 -5.589 2.631 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.995 -6.367 0.869 0.00 0.00 C+0 HETATM 10 N UNK 0 -0.248 -5.464 -0.001 0.00 0.00 N+0 HETATM 11 C UNK 0 0.865 -5.899 -0.773 0.00 0.00 C+0 HETATM 12 O UNK 0 1.102 -5.421 -1.925 0.00 0.00 O+0 HETATM 13 C UNK 0 1.769 -6.919 -0.256 0.00 0.00 C+0 HETATM 14 C UNK 0 2.212 -7.937 -1.309 0.00 0.00 C+0 HETATM 15 N UNK 0 2.854 -6.518 0.567 0.00 0.00 N+0 HETATM 16 C UNK 0 3.459 -7.673 1.300 0.00 0.00 C+0 HETATM 17 C UNK 0 3.440 -5.290 0.829 0.00 0.00 C+0 HETATM 18 O UNK 0 3.668 -5.056 2.087 0.00 0.00 O+0 HETATM 19 C UNK 0 3.845 -4.204 -0.110 0.00 0.00 C+0 HETATM 20 C UNK 0 4.596 -4.772 -1.249 0.00 0.00 C+0 HETATM 21 C UNK 0 5.080 -3.813 -2.281 0.00 0.00 C+0 HETATM 22 C UNK 0 5.615 -5.840 -0.861 0.00 0.00 C+0 HETATM 23 N UNK 0 4.432 -3.121 0.618 0.00 0.00 N+0 HETATM 24 C UNK 0 5.511 -2.289 0.428 0.00 0.00 C+0 HETATM 25 O UNK 0 5.292 -1.029 0.221 0.00 0.00 O+0 HETATM 26 C UNK 0 6.973 -2.572 0.415 0.00 0.00 C+0 HETATM 27 C UNK 0 7.484 -2.479 1.824 0.00 0.00 C+0 HETATM 28 C UNK 0 8.807 -3.233 1.952 0.00 0.00 C+0 HETATM 29 O UNK 0 6.572 -3.254 2.591 0.00 0.00 O+0 HETATM 30 N UNK 0 7.713 -1.865 -0.588 0.00 0.00 N+0 HETATM 31 C UNK 0 8.405 -2.746 -1.584 0.00 0.00 C+0 HETATM 32 C UNK 0 7.883 -0.504 -0.817 0.00 0.00 C+0 HETATM 33 O UNK 0 7.439 -0.085 -1.981 0.00 0.00 O+0 HETATM 34 C UNK 0 8.458 0.606 -0.049 0.00 0.00 C+0 HETATM 35 C UNK 0 9.732 0.246 0.721 0.00 0.00 C+0 HETATM 36 C UNK 0 10.815 -0.225 -0.217 0.00 0.00 C+0 HETATM 37 C UNK 0 10.263 1.488 1.414 0.00 0.00 C+0 HETATM 38 N UNK 0 7.545 1.308 0.800 0.00 0.00 N+0 HETATM 39 C UNK 0 7.233 2.660 0.917 0.00 0.00 C+0 HETATM 40 O UNK 0 7.641 3.270 2.006 0.00 0.00 O+0 HETATM 41 C UNK 0 6.494 3.566 0.009 0.00 0.00 C+0 HETATM 42 C UNK 0 7.341 4.286 -1.004 0.00 0.00 C+0 HETATM 43 C UNK 0 7.743 3.489 -2.200 0.00 0.00 C+0 HETATM 44 O UNK 0 8.393 5.007 -0.492 0.00 0.00 O+0 HETATM 45 N UNK 0 5.880 4.644 0.815 0.00 0.00 N+0 HETATM 46 C UNK 0 6.706 5.784 1.127 0.00 0.00 C+0 HETATM 47 C UNK 0 4.555 4.576 1.272 0.00 0.00 C+0 HETATM 48 O UNK 0 4.254 5.077 2.392 0.00 0.00 O+0 HETATM 49 C UNK 0 3.447 3.914 0.462 0.00 0.00 C+0 HETATM 50 C UNK 0 3.256 4.797 -0.708 0.00 0.00 C+0 HETATM 51 C UNK 0 2.249 4.376 -1.720 0.00 0.00 C+0 HETATM 52 C UNK 0 3.048 6.261 -0.292 0.00 0.00 C+0 HETATM 53 N UNK 0 2.346 3.770 1.380 0.00 0.00 N+0 HETATM 54 C UNK 0 1.052 4.238 1.431 0.00 0.00 C+0 HETATM 55 O UNK 0 0.856 5.210 2.277 0.00 0.00 O+0 HETATM 56 C UNK 0 -0.187 3.870 0.727 0.00 0.00 C+0 HETATM 57 N UNK 0 -0.666 4.760 -0.273 0.00 0.00 N+0 HETATM 58 C UNK 0 -1.270 6.028 -0.124 0.00 0.00 C+0 HETATM 59 O UNK 0 -1.081 6.839 -1.074 0.00 0.00 O+0 HETATM 60 C UNK 0 -2.071 6.441 1.019 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.543 7.711 1.583 0.00 0.00 C+0 HETATM 62 C UNK 0 -1.506 8.880 0.704 0.00 0.00 C+0 HETATM 63 C UNK 0 -2.623 9.676 0.575 0.00 0.00 C+0 HETATM 64 C UNK 0 -2.561 10.792 -0.236 0.00 0.00 C+0 HETATM 65 C UNK 0 -1.415 11.136 -0.924 0.00 0.00 C+0 HETATM 66 C UNK 0 -0.278 10.345 -0.808 0.00 0.00 C+0 HETATM 67 C UNK 0 -0.377 9.251 0.003 0.00 0.00 C+0 HETATM 68 N UNK 0 -3.507 6.435 0.802 0.00 0.00 N+0 HETATM 69 C UNK 0 -4.343 6.856 1.946 0.00 0.00 C+0 HETATM 70 C UNK 0 -4.182 6.074 -0.377 0.00 0.00 C+0 HETATM 71 O UNK 0 -5.063 6.923 -0.775 0.00 0.00 O+0 HETATM 72 C UNK 0 -3.995 4.849 -1.194 0.00 0.00 C+0 HETATM 73 C UNK 0 -4.921 4.862 -2.370 0.00 0.00 C+0 HETATM 74 C UNK 0 -4.559 6.121 -3.183 0.00 0.00 C+0 HETATM 75 C UNK 0 -4.576 3.690 -3.278 0.00 0.00 C+0 HETATM 76 N UNK 0 -3.941 3.632 -0.446 0.00 0.00 N+0 HETATM 77 C UNK 0 -4.711 2.477 -0.460 0.00 0.00 C+0 HETATM 78 O UNK 0 -4.173 1.386 -0.908 0.00 0.00 O+0 HETATM 79 C UNK 0 -6.112 2.241 -0.032 0.00 0.00 C+0 HETATM 80 C UNK 0 -6.770 3.454 0.592 0.00 0.00 C+0 HETATM 81 O UNK 0 -6.086 3.918 1.686 0.00 0.00 O+0 HETATM 82 N UNK 0 -6.115 1.251 1.058 0.00 0.00 N+0 HETATM 83 C UNK 0 -7.016 0.193 1.227 0.00 0.00 C+0 HETATM 84 O UNK 0 -7.728 0.169 2.266 0.00 0.00 O+0 HETATM 85 C UNK 0 -7.212 -0.946 0.254 0.00 0.00 C+0 HETATM 86 C UNK 0 -8.499 -1.616 0.598 0.00 0.00 C+0 HETATM 87 C UNK 0 -9.674 -0.624 0.542 0.00 0.00 C+0 HETATM 88 C UNK 0 -8.581 -2.387 1.859 0.00 0.00 C+0 HETATM 89 C UNK 0 -10.013 -2.961 1.935 0.00 0.00 C+0 HETATM 90 N UNK 0 -6.041 -1.827 0.304 0.00 0.00 N+0 HETATM 91 C UNK 0 -5.428 -1.807 1.662 0.00 0.00 C+0 HETATM 92 C UNK 0 -5.453 -2.587 -0.711 0.00 0.00 C+0 HETATM 93 O UNK 0 -4.203 -2.228 -0.911 0.00 0.00 O+0 HETATM 94 C UNK 0 -5.917 -3.670 -1.574 0.00 0.00 C+0 HETATM 95 C UNK 0 -6.555 -3.302 -2.858 0.00 0.00 C+0 HETATM 96 O UNK 0 -7.877 -2.969 -2.704 0.00 0.00 O+0 HETATM 97 N UNK 0 -6.485 -4.813 -0.885 0.00 0.00 N+0 HETATM 98 C UNK 0 -7.860 -5.176 -1.139 0.00 0.00 C+0 HETATM 99 C UNK 0 -5.699 -5.594 0.036 0.00 0.00 C+0 HETATM 100 O UNK 0 -6.299 -5.873 1.132 0.00 0.00 O+0 HETATM 101 H UNK 0 -7.204 -7.937 -0.767 0.00 0.00 H+0 HETATM 102 H UNK 0 -6.759 -9.621 -0.553 0.00 0.00 H+0 HETATM 103 H UNK 0 -6.415 -8.557 0.801 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.585 -9.415 -0.943 0.00 0.00 H+0 HETATM 105 H UNK 0 -5.135 -8.015 -1.940 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.121 -7.720 -0.617 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.940 -8.436 1.456 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.253 -7.454 2.111 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.556 -9.126 1.385 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.048 -5.819 -1.236 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.586 -4.268 0.748 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.343 -6.561 1.769 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.097 -7.368 0.405 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.541 -4.479 -0.056 0.00 0.00 H+0 HETATM 115 H UNK 0 1.107 -7.563 0.435 0.00 0.00 H+0 HETATM 116 H UNK 0 1.389 -8.118 -2.030 0.00 0.00 H+0 HETATM 117 H UNK 0 3.154 -7.655 -1.765 0.00 0.00 H+0 HETATM 118 H UNK 0 2.372 -8.915 -0.774 0.00 0.00 H+0 HETATM 119 H UNK 0 3.957 -7.358 2.213 0.00 0.00 H+0 HETATM 120 H UNK 0 4.196 -8.137 0.624 0.00 0.00 H+0 HETATM 121 H UNK 0 2.683 -8.404 1.586 0.00 0.00 H+0 HETATM 122 H UNK 0 2.837 -3.872 -0.548 0.00 0.00 H+0 HETATM 123 H UNK 0 3.817 -5.399 -1.811 0.00 0.00 H+0 HETATM 124 H UNK 0 4.331 -3.647 -3.116 0.00 0.00 H+0 HETATM 125 H UNK 0 5.332 -2.807 -1.940 0.00 0.00 H+0 HETATM 126 H UNK 0 5.928 -4.324 -2.826 0.00 0.00 H+0 HETATM 127 H UNK 0 5.292 -6.860 -1.058 0.00 0.00 H+0 HETATM 128 H UNK 0 5.837 -5.736 0.228 0.00 0.00 H+0 HETATM 129 H UNK 0 6.573 -5.685 -1.403 0.00 0.00 H+0 HETATM 130 H UNK 0 3.864 -2.919 1.522 0.00 0.00 H+0 HETATM 131 H UNK 0 7.101 -3.691 0.218 0.00 0.00 H+0 HETATM 132 H UNK 0 7.481 -1.508 2.288 0.00 0.00 H+0 HETATM 133 H UNK 0 8.583 -4.311 1.996 0.00 0.00 H+0 HETATM 134 H UNK 0 9.473 -2.984 1.088 0.00 0.00 H+0 HETATM 135 H UNK 0 9.265 -2.894 2.904 0.00 0.00 H+0 HETATM 136 H UNK 0 6.739 -4.207 2.348 0.00 0.00 H+0 HETATM 137 H UNK 0 7.914 -3.737 -1.630 0.00 0.00 H+0 HETATM 138 H UNK 0 8.319 -2.334 -2.604 0.00 0.00 H+0 HETATM 139 H UNK 0 9.441 -2.931 -1.310 0.00 0.00 H+0 HETATM 140 H UNK 0 8.879 1.396 -0.757 0.00 0.00 H+0 HETATM 141 H UNK 0 9.488 -0.466 1.524 0.00 0.00 H+0 HETATM 142 H UNK 0 10.309 -0.484 -1.178 0.00 0.00 H+0 HETATM 143 H UNK 0 11.428 -1.043 0.174 0.00 0.00 H+0 HETATM 144 H UNK 0 11.505 0.613 -0.461 0.00 0.00 H+0 HETATM 145 H UNK 0 11.360 1.390 1.540 0.00 0.00 H+0 HETATM 146 H UNK 0 9.766 1.568 2.400 0.00 0.00 H+0 HETATM 147 H UNK 0 10.019 2.419 0.862 0.00 0.00 H+0 HETATM 148 H UNK 0 7.020 0.659 1.499 0.00 0.00 H+0 HETATM 149 H UNK 0 5.681 3.082 -0.546 0.00 0.00 H+0 HETATM 150 H UNK 0 6.669 5.129 -1.463 0.00 0.00 H+0 HETATM 151 H UNK 0 7.569 4.070 -3.157 0.00 0.00 H+0 HETATM 152 H UNK 0 7.081 2.586 -2.350 0.00 0.00 H+0 HETATM 153 H UNK 0 8.821 3.239 -2.244 0.00 0.00 H+0 HETATM 154 H UNK 0 9.119 4.394 -0.229 0.00 0.00 H+0 HETATM 155 H UNK 0 6.178 6.444 1.892 0.00 0.00 H+0 HETATM 156 H UNK 0 7.664 5.551 1.606 0.00 0.00 H+0 HETATM 157 H UNK 0 6.802 6.491 0.249 0.00 0.00 H+0 HETATM 158 H UNK 0 3.779 2.919 0.102 0.00 0.00 H+0 HETATM 159 H UNK 0 4.251 4.838 -1.246 0.00 0.00 H+0 HETATM 160 H UNK 0 2.707 4.128 -2.712 0.00 0.00 H+0 HETATM 161 H UNK 0 1.552 5.214 -1.934 0.00 0.00 H+0 HETATM 162 H UNK 0 1.648 3.491 -1.440 0.00 0.00 H+0 HETATM 163 H UNK 0 3.718 6.542 0.523 0.00 0.00 H+0 HETATM 164 H UNK 0 3.233 6.952 -1.139 0.00 0.00 H+0 HETATM 165 H UNK 0 1.971 6.412 -0.005 0.00 0.00 H+0 HETATM 166 H UNK 0 2.667 3.158 2.236 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.043 3.818 1.495 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.195 2.819 0.336 0.00 0.00 H+0 HETATM 169 H UNK 0 -0.561 4.386 -1.287 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.925 5.669 1.836 0.00 0.00 H+0 HETATM 171 H UNK 0 -0.448 7.490 1.815 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.925 7.964 2.615 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.558 9.469 1.086 0.00 0.00 H+0 HETATM 174 H UNK 0 -3.429 11.430 -0.350 0.00 0.00 H+0 HETATM 175 H UNK 0 -1.385 12.014 -1.556 0.00 0.00 H+0 HETATM 176 H UNK 0 0.635 10.604 -1.346 0.00 0.00 H+0 HETATM 177 H UNK 0 0.552 8.651 0.079 0.00 0.00 H+0 HETATM 178 H UNK 0 -3.853 7.588 2.588 0.00 0.00 H+0 HETATM 179 H UNK 0 -4.612 6.010 2.604 0.00 0.00 H+0 HETATM 180 H UNK 0 -5.328 7.250 1.547 0.00 0.00 H+0 HETATM 181 H UNK 0 -2.967 4.944 -1.692 0.00 0.00 H+0 HETATM 182 H UNK 0 -5.979 4.960 -2.165 0.00 0.00 H+0 HETATM 183 H UNK 0 -5.354 6.902 -3.095 0.00 0.00 H+0 HETATM 184 H UNK 0 -3.628 6.571 -2.846 0.00 0.00 H+0 HETATM 185 H UNK 0 -4.467 5.900 -4.256 0.00 0.00 H+0 HETATM 186 H UNK 0 -3.487 3.446 -3.179 0.00 0.00 H+0 HETATM 187 H UNK 0 -4.726 3.945 -4.347 0.00 0.00 H+0 HETATM 188 H UNK 0 -5.213 2.813 -3.074 0.00 0.00 H+0 HETATM 189 H UNK 0 -3.127 3.619 0.261 0.00 0.00 H+0 HETATM 190 H UNK 0 -6.712 1.885 -0.884 0.00 0.00 H+0 HETATM 191 H UNK 0 -7.805 3.103 0.888 0.00 0.00 H+0 HETATM 192 H UNK 0 -6.955 4.198 -0.196 0.00 0.00 H+0 HETATM 193 H UNK 0 -6.671 4.316 2.372 0.00 0.00 H+0 HETATM 194 H UNK 0 -5.351 1.393 1.774 0.00 0.00 H+0 HETATM 195 H UNK 0 -7.289 -0.394 -0.727 0.00 0.00 H+0 HETATM 196 H UNK 0 -8.781 -2.304 -0.288 0.00 0.00 H+0 HETATM 197 H UNK 0 -10.604 -1.109 0.181 0.00 0.00 H+0 HETATM 198 H UNK 0 -9.456 0.204 -0.176 0.00 0.00 H+0 HETATM 199 H UNK 0 -9.918 -0.236 1.561 0.00 0.00 H+0 HETATM 200 H UNK 0 -7.846 -3.218 1.926 0.00 0.00 H+0 HETATM 201 H UNK 0 -8.480 -1.801 2.780 0.00 0.00 H+0 HETATM 202 H UNK 0 -10.096 -3.721 2.717 0.00 0.00 H+0 HETATM 203 H UNK 0 -10.672 -2.075 2.173 0.00 0.00 H+0 HETATM 204 H UNK 0 -10.284 -3.322 0.935 0.00 0.00 H+0 HETATM 205 H UNK 0 -4.687 -0.950 1.566 0.00 0.00 H+0 HETATM 206 H UNK 0 -4.850 -2.667 1.925 0.00 0.00 H+0 HETATM 207 H UNK 0 -6.161 -1.611 2.444 0.00 0.00 H+0 HETATM 208 H UNK 0 -4.914 -4.155 -1.963 0.00 0.00 H+0 HETATM 209 H UNK 0 -5.995 -2.527 -3.427 0.00 0.00 H+0 HETATM 210 H UNK 0 -6.561 -4.175 -3.585 0.00 0.00 H+0 HETATM 211 H UNK 0 -8.494 -3.368 -3.348 0.00 0.00 H+0 HETATM 212 H UNK 0 -8.592 -4.395 -1.183 0.00 0.00 H+0 HETATM 213 H UNK 0 -7.928 -5.896 -2.012 0.00 0.00 H+0 HETATM 214 H UNK 0 -8.205 -5.840 -0.276 0.00 0.00 H+0 CONECT 1 2 101 102 103 CONECT 2 1 3 104 105 CONECT 3 2 4 5 106 CONECT 4 3 107 108 109 CONECT 5 3 6 99 110 CONECT 6 5 7 111 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 112 113 CONECT 10 9 11 114 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 15 115 CONECT 14 13 116 117 118 CONECT 15 13 16 17 CONECT 16 15 119 120 121 CONECT 17 15 18 19 CONECT 18 17 CONECT 19 17 20 23 122 CONECT 20 19 21 22 123 CONECT 21 20 124 125 126 CONECT 22 20 127 128 129 CONECT 23 19 24 130 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 30 131 CONECT 27 26 28 29 132 CONECT 28 27 133 134 135 CONECT 29 27 136 CONECT 30 26 31 32 CONECT 31 30 137 138 139 CONECT 32 30 33 34 CONECT 33 32 CONECT 34 32 35 38 140 CONECT 35 34 36 37 141 CONECT 36 35 142 143 144 CONECT 37 35 145 146 147 CONECT 38 34 39 148 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 45 149 CONECT 42 41 43 44 150 CONECT 43 42 151 152 153 CONECT 44 42 154 CONECT 45 41 46 47 CONECT 46 45 155 156 157 CONECT 47 45 48 49 CONECT 48 47 CONECT 49 47 50 53 158 CONECT 50 49 51 52 159 CONECT 51 50 160 161 162 CONECT 52 50 163 164 165 CONECT 53 49 54 166 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 167 168 CONECT 57 56 58 169 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 68 170 CONECT 61 60 62 171 172 CONECT 62 61 63 67 CONECT 63 62 64 173 CONECT 64 63 65 174 CONECT 65 64 66 175 CONECT 66 65 67 176 CONECT 67 66 62 177 CONECT 68 60 69 70 CONECT 69 68 178 179 180 CONECT 70 68 71 72 CONECT 71 70 CONECT 72 70 73 76 181 CONECT 73 72 74 75 182 CONECT 74 73 183 184 185 CONECT 75 73 186 187 188 CONECT 76 72 77 189 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 80 82 190 CONECT 80 79 81 191 192 CONECT 81 80 193 CONECT 82 79 83 194 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 86 90 195 CONECT 86 85 87 88 196 CONECT 87 86 197 198 199 CONECT 88 86 89 200 201 CONECT 89 88 202 203 204 CONECT 90 85 91 92 CONECT 91 90 205 206 207 CONECT 92 90 93 94 CONECT 93 92 CONECT 94 92 95 97 208 CONECT 95 94 96 209 210 CONECT 96 95 211 CONECT 97 94 98 99 CONECT 98 97 212 213 214 CONECT 99 97 100 5 CONECT 100 99 CONECT 101 1 CONECT 102 1 CONECT 103 1 CONECT 104 2 CONECT 105 2 CONECT 106 3 CONECT 107 4 CONECT 108 4 CONECT 109 4 CONECT 110 5 CONECT 111 6 CONECT 112 9 CONECT 113 9 CONECT 114 10 CONECT 115 13 CONECT 116 14 CONECT 117 14 CONECT 118 14 CONECT 119 16 CONECT 120 16 CONECT 121 16 CONECT 122 19 CONECT 123 20 CONECT 124 21 CONECT 125 21 CONECT 126 21 CONECT 127 22 CONECT 128 22 CONECT 129 22 CONECT 130 23 CONECT 131 26 CONECT 132 27 CONECT 133 28 CONECT 134 28 CONECT 135 28 CONECT 136 29 CONECT 137 31 CONECT 138 31 CONECT 139 31 CONECT 140 34 CONECT 141 35 CONECT 142 36 CONECT 143 36 CONECT 144 36 CONECT 145 37 CONECT 146 37 CONECT 147 37 CONECT 148 38 CONECT 149 41 CONECT 150 42 CONECT 151 43 CONECT 152 43 CONECT 153 43 CONECT 154 44 CONECT 155 46 CONECT 156 46 CONECT 157 46 CONECT 158 49 CONECT 159 50 CONECT 160 51 CONECT 161 51 CONECT 162 51 CONECT 163 52 CONECT 164 52 CONECT 165 52 CONECT 166 53 CONECT 167 56 CONECT 168 56 CONECT 169 57 CONECT 170 60 CONECT 171 61 CONECT 172 61 CONECT 173 63 CONECT 174 64 CONECT 175 65 CONECT 176 66 CONECT 177 67 CONECT 178 69 CONECT 179 69 CONECT 180 69 CONECT 181 72 CONECT 182 73 CONECT 183 74 CONECT 184 74 CONECT 185 74 CONECT 186 75 CONECT 187 75 CONECT 188 75 CONECT 189 76 CONECT 190 79 CONECT 191 80 CONECT 192 80 CONECT 193 81 CONECT 194 82 CONECT 195 85 CONECT 196 86 CONECT 197 87 CONECT 198 87 CONECT 199 87 CONECT 200 88 CONECT 201 88 CONECT 202 89 CONECT 203 89 CONECT 204 89 CONECT 205 91 CONECT 206 91 CONECT 207 91 CONECT 208 94 CONECT 209 95 CONECT 210 95 CONECT 211 96 CONECT 212 98 CONECT 213 98 CONECT 214 98 MASTER 0 0 0 0 0 0 0 0 214 0 430 0 END SMILES for NP0009995 (Verrucamide A)[H]OC([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N(C(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])(C([H])([H])[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])([H])[H])C([H])([H])O[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0009995 (Verrucamide A)InChI=1S/C68H114N14O18/c1-22-38(11)53-68(100)79(18)46(33-84)63(95)80(19)54(39(12)23-2)60(92)71-44(32-83)58(90)74-51(36(7)8)65(97)78(17)45(29-43-27-25-24-26-28-43)59(91)70-31-47(87)72-49(34(3)4)66(98)81(20)55(41(14)85)62(94)76-52(37(9)10)67(99)82(21)56(42(15)86)61(93)75-50(35(5)6)64(96)77(16)40(13)57(89)69-30-48(88)73-53/h24-28,34-42,44-46,49-56,83-86H,22-23,29-33H2,1-21H3,(H,69,89)(H,70,91)(H,71,92)(H,72,87)(H,73,88)(H,74,90)(H,75,93)(H,76,94)/t38-,39+,40+,41-,42-,44-,45+,46-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1 3D Structure for NP0009995 (Verrucamide A) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C68H114N14O18 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1415.7400 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1414.84355 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,6S,12R,15S,18S,21S,24S,27S,33R,36S,39S,42S)-33-benzyl-42-[(2R)-butan-2-yl]-6-[(2S)-butan-2-yl]-18,24-bis[(1S)-1-hydroxyethyl]-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36-tetrakis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecaazacyclodotetracontane-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecone | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,6S,12R,15S,18S,21S,24S,27S,33R,36S,39S,42S)-33-benzyl-42-[(2R)-butan-2-yl]-6-[(2S)-butan-2-yl]-18,24-bis[(1S)-1-hydroxyethyl]-3,39-bis(hydroxymethyl)-15,21,27,36-tetraisopropyl-1,4,12,13,19,25,34-heptamethyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecaazacyclodotetracontane-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecone | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)[C@@H]1NC(=O)CNC(=O)[C@@H](C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)O)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)O)N(C)C(=O)[C@@H](NC(=O)CNC(=O)[C@@H](CC2=CC=CC=C2)N(C)C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C(C)CC)N(C)C(=O)[C@H](CO)N(C)C1=O)C(C)C)C(C)C)C(C)C)C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C68H114N14O18/c1-22-38(11)53-68(100)79(18)46(33-84)63(95)80(19)54(39(12)23-2)60(92)71-44(32-83)58(90)74-51(36(7)8)65(97)78(17)45(29-43-27-25-24-26-28-43)59(91)70-31-47(87)72-49(34(3)4)66(98)81(20)55(41(14)85)62(94)76-52(37(9)10)67(99)82(21)56(42(15)86)61(93)75-50(35(5)6)64(96)77(16)40(13)57(89)69-30-48(88)73-53/h24-28,34-42,44-46,49-56,83-86H,22-23,29-33H2,1-21H3,(H,69,89)(H,70,91)(H,71,92)(H,72,87)(H,73,88)(H,74,90)(H,75,93)(H,76,94)/t38?,39?,40-,41?,42?,44+,45-,46+,49+,50+,51+,52+,53+,54+,55+,56+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BUPUBRBSFXCQCS-YKZDBECRSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligopeptides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aromatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA014072 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 28288805 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587009 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
