Showing NP-Card for Aureobasidin A (NP0008455)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:02:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:00:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008455 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Aureobasidin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Aureobasidin A belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Aureobasidin A is found in Aureobasidium and Aureobasidium pullulans. It was first documented in 1991 (PMID: 1938614). Based on a literature review very few articles have been published on Aureobasidin A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008455 (Aureobasidin A)
Mrv1652307012119553D
171174 0 0 0 0 999 V2000
-0.5349 7.6947 1.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7626 6.9357 1.4590 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8669 6.3416 0.1042 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7853 7.4827 -0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7779 5.3048 -0.2034 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5262 5.8970 -0.1584 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7775 5.3439 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7597 5.9185 -0.5721 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1678 4.1668 0.8718 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6932 4.2298 2.2842 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7116 5.0709 2.9794 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8476 5.2340 2.0021 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6138 4.1552 1.0313 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5356 3.3372 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4767 3.9655 -0.2959 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6128 1.8570 0.2818 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8638 1.3911 -0.9033 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4801 2.0499 -2.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9674 3.2450 -2.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4813 3.9059 -3.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5499 3.3528 -4.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0763 2.1663 -3.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5483 1.5092 -2.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2681 1.2517 1.5535 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7246 2.0247 2.7260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5587 0.0496 1.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5734 0.1451 2.6123 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7574 -1.2847 1.1965 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1499 -1.6758 0.8435 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0924 -1.7225 2.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1824 -2.8688 2.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0729 -2.8936 3.8236 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8663 -1.8031 4.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7712 -0.6686 3.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8758 -0.6309 2.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7548 -1.6801 0.2347 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5051 -2.9935 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4321 -3.1046 -1.4879 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3331 -4.1826 0.5841 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3046 -5.3106 0.2491 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1935 -5.8177 -1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1913 -6.4258 1.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9946 -4.6899 0.7454 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6135 -4.8514 2.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0361 -5.0689 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4033 -6.2809 -0.0511 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5851 -4.3178 -1.3170 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1726 -4.8657 -2.6794 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8072 -4.0045 -3.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5940 -6.3023 -2.8440 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0534 -6.5681 -2.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9901 -4.4534 -1.2873 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0599 -3.7274 -1.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5765 -3.3911 -2.6541 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8703 -3.1615 -0.3817 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0275 -4.1506 0.7319 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5531 -3.5107 2.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8749 -5.3414 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7633 -4.6759 1.1150 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0845 -2.5419 -0.8339 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1353 -3.3503 -1.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3721 -1.1451 -0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2840 -0.6409 -1.4952 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6790 -0.1775 0.1306 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6550 0.7159 0.7762 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6653 0.1041 1.6681 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5985 -0.8829 1.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0792 -0.4225 2.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5805 0.4438 -0.5648 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8945 1.6287 -0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7457 1.5290 0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9652 2.9857 -1.0061 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9809 3.5754 -1.8500 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3788 3.5833 -1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9348 3.2281 -3.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6613 3.3612 -1.6162 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0731 2.3301 -2.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0194 4.5706 -1.4528 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5578 5.1628 -2.5098 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3635 7.0695 2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7484 8.1487 2.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3063 8.5688 1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8787 6.1221 2.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6237 7.6651 1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8795 5.9274 -0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7161 7.1240 -1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0134 8.2219 -0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7577 8.0518 -0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8995 4.5722 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5167 6.9606 -0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7754 3.2221 0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6610 4.6246 2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6319 3.1858 2.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2390 6.0696 3.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0332 4.5863 3.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7805 6.2245 1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7734 5.1682 2.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7191 1.5864 0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9731 0.3025 -1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7938 1.6256 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1281 3.6669 -2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0077 4.8505 -3.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9531 3.8580 -5.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9109 1.7457 -4.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9628 0.5843 -2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8028 2.4253 3.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3201 1.4264 3.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4046 2.8546 2.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5223 -1.9941 2.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1312 -2.7020 0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6219 -0.9844 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5478 -3.6902 2.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1646 -3.7899 4.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5801 -1.8156 4.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4144 0.1875 3.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8671 0.2896 1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1389 -0.9096 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6965 -3.8617 1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3258 -4.9003 0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9012 -6.6813 -1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1398 -6.1572 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4420 -5.1030 -1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9303 -7.2453 1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5056 -6.0778 2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1987 -6.9170 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4753 -4.9647 2.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0337 -5.8174 2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0188 -4.0599 2.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2656 -3.2583 -1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9165 -4.8412 -2.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6671 -4.4792 -4.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9859 -3.0064 -3.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0058 -3.8117 -4.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2646 -6.6578 -3.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0449 -6.9422 -2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2105 -7.6014 -3.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4528 -6.6860 -1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7058 -5.9221 -3.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2025 -2.3513 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5467 -3.0862 1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5847 -4.3159 2.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8332 -2.7700 2.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0088 -5.6278 -0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9022 -5.2117 0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4807 -6.2414 1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1847 -3.9315 1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8365 -3.7809 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8209 -2.6965 -2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7051 -4.0485 -2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2912 -0.8555 0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2693 1.2783 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1290 1.5163 1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3304 0.9728 2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3419 -1.1397 1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2028 -1.8422 0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2723 -0.3852 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0368 -0.7564 2.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1950 0.3207 3.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6775 -1.3089 3.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1902 -0.2746 -1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9607 3.6203 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7137 4.6863 -1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2972 3.3980 -0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0139 2.7954 -1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8758 4.5859 -1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1074 3.7621 -3.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8712 3.6076 -3.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8519 2.1775 -3.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7916 2.8227 -3.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7482 1.4705 -2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1340 1.9117 -2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
16 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
28 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
39 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
45 46 2 0 0 0 0
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50 51 1 0 0 0 0
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55 60 1 0 0 0 0
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66 67 1 0 0 0 0
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64 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
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
76 78 1 0 0 0 0
78 79 2 0 0 0 0
78 5 1 0 0 0 0
13 9 1 0 0 0 0
23 18 1 0 0 0 0
35 30 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
2 83 1 0 0 0 0
2 84 1 0 0 0 0
3 85 1 1 0 0 0
4 86 1 0 0 0 0
4 87 1 0 0 0 0
4 88 1 0 0 0 0
5 89 1 1 0 0 0
6 90 1 0 0 0 0
9 91 1 6 0 0 0
10 92 1 0 0 0 0
10 93 1 0 0 0 0
11 94 1 0 0 0 0
11 95 1 0 0 0 0
12 96 1 0 0 0 0
12 97 1 0 0 0 0
16 98 1 6 0 0 0
17 99 1 0 0 0 0
17100 1 0 0 0 0
19101 1 0 0 0 0
20102 1 0 0 0 0
21103 1 0 0 0 0
22104 1 0 0 0 0
23105 1 0 0 0 0
25106 1 0 0 0 0
25107 1 0 0 0 0
25108 1 0 0 0 0
28109 1 1 0 0 0
29110 1 0 0 0 0
29111 1 0 0 0 0
31112 1 0 0 0 0
32113 1 0 0 0 0
33114 1 0 0 0 0
34115 1 0 0 0 0
35116 1 0 0 0 0
36117 1 0 0 0 0
39118 1 1 0 0 0
40119 1 6 0 0 0
41120 1 0 0 0 0
41121 1 0 0 0 0
41122 1 0 0 0 0
42123 1 0 0 0 0
42124 1 0 0 0 0
42125 1 0 0 0 0
44126 1 0 0 0 0
44127 1 0 0 0 0
44128 1 0 0 0 0
47129 1 6 0 0 0
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49132 1 0 0 0 0
49133 1 0 0 0 0
50134 1 0 0 0 0
50135 1 0 0 0 0
51136 1 0 0 0 0
51137 1 0 0 0 0
51138 1 0 0 0 0
55139 1 1 0 0 0
57140 1 0 0 0 0
57141 1 0 0 0 0
57142 1 0 0 0 0
58143 1 0 0 0 0
58144 1 0 0 0 0
58145 1 0 0 0 0
59146 1 0 0 0 0
61147 1 0 0 0 0
61148 1 0 0 0 0
61149 1 0 0 0 0
64150 1 1 0 0 0
65151 1 0 0 0 0
65152 1 0 0 0 0
66153 1 1 0 0 0
67154 1 0 0 0 0
67155 1 0 0 0 0
67156 1 0 0 0 0
68157 1 0 0 0 0
68158 1 0 0 0 0
68159 1 0 0 0 0
69160 1 0 0 0 0
72161 1 1 0 0 0
73162 1 6 0 0 0
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74164 1 0 0 0 0
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75166 1 0 0 0 0
75167 1 0 0 0 0
75168 1 0 0 0 0
77169 1 0 0 0 0
77170 1 0 0 0 0
77171 1 0 0 0 0
M END
3D MOL for NP0008455 (Aureobasidin A)
RDKit 3D
171174 0 0 0 0 0 0 0 0999 V2000
-0.5349 7.6947 1.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7626 6.9357 1.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8669 6.3416 0.1042 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7853 7.4827 -0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7779 5.3048 -0.2034 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5262 5.8970 -0.1584 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7775 5.3439 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7597 5.9185 -0.5721 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1678 4.1668 0.8718 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6932 4.2298 2.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7116 5.0709 2.9794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8476 5.2340 2.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6138 4.1552 1.0313 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5356 3.3372 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4767 3.9655 -0.2959 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6128 1.8570 0.2818 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8638 1.3911 -0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4801 2.0499 -2.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9674 3.2450 -2.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4813 3.9059 -3.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5499 3.3528 -4.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0763 2.1663 -3.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5483 1.5092 -2.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2681 1.2517 1.5535 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7246 2.0247 2.7260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5587 0.0496 1.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5734 0.1451 2.6123 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7574 -1.2847 1.1965 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1499 -1.6758 0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0924 -1.7225 2.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1824 -2.8688 2.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0729 -2.8936 3.8236 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8663 -1.8031 4.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7712 -0.6686 3.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8758 -0.6309 2.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7548 -1.6801 0.2347 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5051 -2.9935 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4321 -3.1046 -1.4879 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.8028 2.4253 3.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
2 3 1 0
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11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
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19 20 1 0
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21 22 1 0
22 23 2 0
16 24 1 0
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56 59 1 1
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35 30 1 0
1 80 1 0
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16 98 1 6
17 99 1 0
17100 1 0
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51137 1 0
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55139 1 1
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74165 1 0
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75168 1 0
77169 1 0
77170 1 0
77171 1 0
M END
3D SDF for NP0008455 (Aureobasidin A)
Mrv1652307012119553D
171174 0 0 0 0 999 V2000
-0.5349 7.6947 1.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7626 6.9357 1.4590 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8669 6.3416 0.1042 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7853 7.4827 -0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7779 5.3048 -0.2034 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5262 5.8970 -0.1584 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7775 5.3439 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7597 5.9185 -0.5721 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1678 4.1668 0.8718 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6932 4.2298 2.2842 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7116 5.0709 2.9794 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8476 5.2340 2.0021 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6138 4.1552 1.0313 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5356 3.3372 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4767 3.9655 -0.2959 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6128 1.8570 0.2818 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8638 1.3911 -0.9033 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4801 2.0499 -2.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9674 3.2450 -2.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4813 3.9059 -3.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5499 3.3528 -4.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0763 2.1663 -3.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5483 1.5092 -2.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2681 1.2517 1.5535 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7246 2.0247 2.7260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5587 0.0496 1.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5734 0.1451 2.6123 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7574 -1.2847 1.1965 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1499 -1.6758 0.8435 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0924 -1.7225 2.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1824 -2.8688 2.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0729 -2.8936 3.8236 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8663 -1.8031 4.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7712 -0.6686 3.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8758 -0.6309 2.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7548 -1.6801 0.2347 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.3331 -4.1826 0.5841 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3046 -5.3106 0.2491 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1935 -5.8177 -1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1913 -6.4258 1.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9946 -4.6899 0.7454 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6135 -4.8514 2.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0361 -5.0689 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4033 -6.2809 -0.0511 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5851 -4.3178 -1.3170 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1726 -4.8657 -2.6794 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8072 -4.0045 -3.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6790 -0.1775 0.1306 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6550 0.7159 0.7762 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6653 0.1041 1.6681 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5985 -0.8829 1.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0792 -0.4225 2.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5805 0.4438 -0.5648 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8945 1.6287 -0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7457 1.5290 0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9652 2.9857 -1.0061 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9809 3.5754 -1.8500 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3788 3.5833 -1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9348 3.2281 -3.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3635 7.0695 2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5167 6.9606 -0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7754 3.2221 0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6610 4.6246 2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6319 3.1858 2.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2390 6.0696 3.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0332 4.5863 3.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7805 6.2245 1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7734 5.1682 2.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7191 1.5864 0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9731 0.3025 -1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7938 1.6256 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1281 3.6669 -2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0077 4.8505 -3.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9531 3.8580 -5.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9109 1.7457 -4.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9628 0.5843 -2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8028 2.4253 3.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3201 1.4264 3.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4046 2.8546 2.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5223 -1.9941 2.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1312 -2.7020 0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6219 -0.9844 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5478 -3.6902 2.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1646 -3.7899 4.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5801 -1.8156 4.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4144 0.1875 3.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8671 0.2896 1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6965 -3.8617 1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3258 -4.9003 0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
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56 59 1 1 0 0 0
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60 61 1 0 0 0 0
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66 68 1 0 0 0 0
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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
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35 30 1 0 0 0 0
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2 83 1 0 0 0 0
2 84 1 0 0 0 0
3 85 1 1 0 0 0
4 86 1 0 0 0 0
4 87 1 0 0 0 0
4 88 1 0 0 0 0
5 89 1 1 0 0 0
6 90 1 0 0 0 0
9 91 1 6 0 0 0
10 92 1 0 0 0 0
10 93 1 0 0 0 0
11 94 1 0 0 0 0
11 95 1 0 0 0 0
12 96 1 0 0 0 0
12 97 1 0 0 0 0
16 98 1 6 0 0 0
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19101 1 0 0 0 0
20102 1 0 0 0 0
21103 1 0 0 0 0
22104 1 0 0 0 0
23105 1 0 0 0 0
25106 1 0 0 0 0
25107 1 0 0 0 0
25108 1 0 0 0 0
28109 1 1 0 0 0
29110 1 0 0 0 0
29111 1 0 0 0 0
31112 1 0 0 0 0
32113 1 0 0 0 0
33114 1 0 0 0 0
34115 1 0 0 0 0
35116 1 0 0 0 0
36117 1 0 0 0 0
39118 1 1 0 0 0
40119 1 6 0 0 0
41120 1 0 0 0 0
41121 1 0 0 0 0
41122 1 0 0 0 0
42123 1 0 0 0 0
42124 1 0 0 0 0
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44126 1 0 0 0 0
44127 1 0 0 0 0
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47129 1 6 0 0 0
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51136 1 0 0 0 0
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51138 1 0 0 0 0
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61149 1 0 0 0 0
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75166 1 0 0 0 0
75167 1 0 0 0 0
75168 1 0 0 0 0
77169 1 0 0 0 0
77170 1 0 0 0 0
77171 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008455
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([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(C(=O)[C@]([H])(OC1=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H92N8O11/c1-17-38(9)46-57(75)65(14)47(36(5)6)52(70)61-42(32-35(3)4)55(73)67(16)50(60(11,12)78)59(77)79-49(39(10)18-2)58(76)66(15)48(37(7)8)53(71)62-43(33-40-26-21-19-22-27-40)54(72)64(13)45(34-41-28-23-20-24-29-41)56(74)68-31-25-30-44(68)51(69)63-46/h19-24,26-29,35-39,42-50,78H,17-18,25,30-34H2,1-16H3,(H,61,70)(H,62,71)(H,63,69)/t38-,39-,42+,43+,44+,45+,46+,47+,48+,49-,50-/m1/s1
> <INCHI_KEY>
RLMLFADXHJLPSQ-QKCBWMAHSA-N
> <FORMULA>
C60H92N8O11
> <MOLECULAR_WEIGHT>
1101.441
> <EXACT_MASS>
1100.688555814
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
171
> <JCHEM_AVERAGE_POLARIZABILITY>
121.12585198008112
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,6S,9S,12S,15R,18S,21S,24S,29aS)-21,24-dibenzyl-3,15-bis[(2R)-butan-2-yl]-12-(2-hydroxypropan-2-yl)-5,11,17,23-tetramethyl-9-(2-methylpropyl)-6,18-bis(propan-2-yl)-octacosahydropyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone
> <ALOGPS_LOGP>
4.91
> <JCHEM_LOGP>
5.723982301666669
> <ALOGPS_LOGS>
-5.22
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.329700938438258
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.877813881390097
> <JCHEM_PKA_STRONGEST_BASIC>
-2.5072065096225393
> <JCHEM_POLAR_SURFACE_AREA>
235.37999999999997
> <JCHEM_REFRACTIVITY>
299.6994000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.65e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,15R,18S,21S,24S,29aS)-21,24-dibenzyl-3,15-bis[(2R)-butan-2-yl]-12-(2-hydroxypropan-2-yl)-6,18-diisopropyl-5,11,17,23-tetramethyl-9-(2-methylpropyl)-tetradecahydro-2H-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008455 (Aureobasidin A)
RDKit 3D
171174 0 0 0 0 0 0 0 0999 V2000
-0.5349 7.6947 1.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7626 6.9357 1.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8669 6.3416 0.1042 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7853 7.4827 -0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7779 5.3048 -0.2034 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5262 5.8970 -0.1584 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7775 5.3439 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7597 5.9185 -0.5721 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1678 4.1668 0.8718 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6932 4.2298 2.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7116 5.0709 2.9794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8476 5.2340 2.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6138 4.1552 1.0313 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5356 3.3372 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4767 3.9655 -0.2959 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6128 1.8570 0.2818 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8638 1.3911 -0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4801 2.0499 -2.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9674 3.2450 -2.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4813 3.9059 -3.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5499 3.3528 -4.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0763 2.1663 -3.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5483 1.5092 -2.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2681 1.2517 1.5535 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7246 2.0247 2.7260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5587 0.0496 1.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5734 0.1451 2.6123 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7574 -1.2847 1.1965 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1499 -1.6758 0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0924 -1.7225 2.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1824 -2.8688 2.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0729 -2.8936 3.8236 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8663 -1.8031 4.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7712 -0.6686 3.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8758 -0.6309 2.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7548 -1.6801 0.2347 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5051 -2.9935 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4321 -3.1046 -1.4879 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3331 -4.1826 0.5841 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3046 -5.3106 0.2491 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1935 -5.8177 -1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1913 -6.4258 1.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9946 -4.6899 0.7454 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6135 -4.8514 2.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0361 -5.0689 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4033 -6.2809 -0.0511 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5851 -4.3178 -1.3170 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1726 -4.8657 -2.6794 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8072 -4.0045 -3.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5940 -6.3023 -2.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0534 -6.5681 -2.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5765 -3.3911 -2.6541 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8703 -3.1615 -0.3817 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0275 -4.1506 0.7319 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5531 -3.5107 2.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8749 -5.3414 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7633 -4.6759 1.1150 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0845 -2.5419 -0.8339 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1353 -3.3503 -1.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3721 -1.1451 -0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2840 -0.6409 -1.4952 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6790 -0.1775 0.1306 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6550 0.7159 0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6653 0.1041 1.6681 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5985 -0.8829 1.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0792 -0.4225 2.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5805 0.4438 -0.5648 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8945 1.6287 -0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7457 1.5290 0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9652 2.9857 -1.0061 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9809 3.5754 -1.8500 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3788 3.5833 -1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9348 3.2281 -3.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6613 3.3612 -1.6162 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0731 2.3301 -2.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0194 4.5706 -1.4528 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5578 5.1628 -2.5098 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3635 7.0695 2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7484 8.1487 2.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3063 8.5688 1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8787 6.1221 2.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6237 7.6651 1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8795 5.9274 -0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7161 7.1240 -1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0134 8.2219 -0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7577 8.0518 -0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8995 4.5722 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5167 6.9606 -0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7754 3.2221 0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6610 4.6246 2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6319 3.1858 2.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2390 6.0696 3.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0332 4.5863 3.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7805 6.2245 1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7734 5.1682 2.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7191 1.5864 0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9731 0.3025 -1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7938 1.6256 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1281 3.6669 -2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0077 4.8505 -3.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9531 3.8580 -5.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9109 1.7457 -4.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9628 0.5843 -2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8028 2.4253 3.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3201 1.4264 3.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4046 2.8546 2.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5223 -1.9941 2.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1312 -2.7020 0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6219 -0.9844 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5478 -3.6902 2.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1646 -3.7899 4.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5801 -1.8156 4.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4144 0.1875 3.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8671 0.2896 1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6965 -3.8617 1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1340 1.9117 -2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
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14 15 2 0
14 16 1 0
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17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
16 24 1 0
24 25 1 0
24 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 2 0
33 34 1 0
34 35 2 0
28 36 1 0
36 37 1 0
37 38 2 0
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39 40 1 0
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45 47 1 0
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9 91 1 6
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16 98 1 6
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20102 1 0
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41120 1 0
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42123 1 0
42124 1 0
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49131 1 0
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77170 1 0
77171 1 0
M END
PDB for NP0008455 (Aureobasidin 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 -0.535 7.695 1.802 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.763 6.936 1.459 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.867 6.342 0.104 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.785 7.483 -0.921 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.778 5.305 -0.203 0.00 0.00 C+0 HETATM 6 N UNK 0 0.526 5.897 -0.158 0.00 0.00 N+0 HETATM 7 C UNK 0 1.778 5.344 0.042 0.00 0.00 C+0 HETATM 8 O UNK 0 2.760 5.918 -0.572 0.00 0.00 O+0 HETATM 9 C UNK 0 2.168 4.167 0.872 0.00 0.00 C+0 HETATM 10 C UNK 0 1.693 4.230 2.284 0.00 0.00 C+0 HETATM 11 C UNK 0 2.712 5.071 2.979 0.00 0.00 C+0 HETATM 12 C UNK 0 3.848 5.234 2.002 0.00 0.00 C+0 HETATM 13 N UNK 0 3.614 4.155 1.031 0.00 0.00 N+0 HETATM 14 C UNK 0 4.536 3.337 0.362 0.00 0.00 C+0 HETATM 15 O UNK 0 5.477 3.966 -0.296 0.00 0.00 O+0 HETATM 16 C UNK 0 4.613 1.857 0.282 0.00 0.00 C+0 HETATM 17 C UNK 0 3.864 1.391 -0.903 0.00 0.00 C+0 HETATM 18 C UNK 0 4.480 2.050 -2.120 0.00 0.00 C+0 HETATM 19 C UNK 0 3.967 3.245 -2.589 0.00 0.00 C+0 HETATM 20 C UNK 0 4.481 3.906 -3.696 0.00 0.00 C+0 HETATM 21 C UNK 0 5.550 3.353 -4.361 0.00 0.00 C+0 HETATM 22 C UNK 0 6.076 2.166 -3.913 0.00 0.00 C+0 HETATM 23 C UNK 0 5.548 1.509 -2.796 0.00 0.00 C+0 HETATM 24 N UNK 0 4.268 1.252 1.554 0.00 0.00 N+0 HETATM 25 C UNK 0 4.725 2.025 2.726 0.00 0.00 C+0 HETATM 26 C UNK 0 3.559 0.050 1.770 0.00 0.00 C+0 HETATM 27 O UNK 0 2.573 0.145 2.612 0.00 0.00 O+0 HETATM 28 C UNK 0 3.757 -1.285 1.196 0.00 0.00 C+0 HETATM 29 C UNK 0 5.150 -1.676 0.844 0.00 0.00 C+0 HETATM 30 C UNK 0 6.092 -1.722 2.002 0.00 0.00 C+0 HETATM 31 C UNK 0 6.182 -2.869 2.781 0.00 0.00 C+0 HETATM 32 C UNK 0 7.073 -2.894 3.824 0.00 0.00 C+0 HETATM 33 C UNK 0 7.866 -1.803 4.098 0.00 0.00 C+0 HETATM 34 C UNK 0 7.771 -0.669 3.319 0.00 0.00 C+0 HETATM 35 C UNK 0 6.876 -0.631 2.262 0.00 0.00 C+0 HETATM 36 N UNK 0 2.755 -1.680 0.235 0.00 0.00 N+0 HETATM 37 C UNK 0 2.505 -2.994 -0.235 0.00 0.00 C+0 HETATM 38 O UNK 0 2.432 -3.105 -1.488 0.00 0.00 O+0 HETATM 39 C UNK 0 2.333 -4.183 0.584 0.00 0.00 C+0 HETATM 40 C UNK 0 3.305 -5.311 0.249 0.00 0.00 C+0 HETATM 41 C UNK 0 3.193 -5.818 -1.142 0.00 0.00 C+0 HETATM 42 C UNK 0 3.191 -6.426 1.280 0.00 0.00 C+0 HETATM 43 N UNK 0 0.995 -4.690 0.745 0.00 0.00 N+0 HETATM 44 C UNK 0 0.614 -4.851 2.177 0.00 0.00 C+0 HETATM 45 C UNK 0 0.036 -5.069 -0.184 0.00 0.00 C+0 HETATM 46 O UNK 0 -0.403 -6.281 -0.051 0.00 0.00 O+0 HETATM 47 C UNK 0 -0.585 -4.318 -1.317 0.00 0.00 C+0 HETATM 48 C UNK 0 -0.173 -4.866 -2.679 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.807 -4.005 -3.765 0.00 0.00 C+0 HETATM 50 C UNK 0 -0.594 -6.302 -2.844 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.053 -6.568 -2.743 0.00 0.00 C+0 HETATM 52 O UNK 0 -1.990 -4.453 -1.287 0.00 0.00 O+0 HETATM 53 C UNK 0 -3.060 -3.727 -1.521 0.00 0.00 C+0 HETATM 54 O UNK 0 -3.576 -3.391 -2.654 0.00 0.00 O+0 HETATM 55 C UNK 0 -3.870 -3.162 -0.382 0.00 0.00 C+0 HETATM 56 C UNK 0 -4.027 -4.151 0.732 0.00 0.00 C+0 HETATM 57 C UNK 0 -4.553 -3.511 2.021 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.875 -5.341 0.448 0.00 0.00 C+0 HETATM 59 O UNK 0 -2.763 -4.676 1.115 0.00 0.00 O+0 HETATM 60 N UNK 0 -5.085 -2.542 -0.834 0.00 0.00 N+0 HETATM 61 C UNK 0 -6.135 -3.350 -1.438 0.00 0.00 C+0 HETATM 62 C UNK 0 -5.372 -1.145 -0.760 0.00 0.00 C+0 HETATM 63 O UNK 0 -6.284 -0.641 -1.495 0.00 0.00 O+0 HETATM 64 C UNK 0 -4.679 -0.178 0.131 0.00 0.00 C+0 HETATM 65 C UNK 0 -5.655 0.716 0.776 0.00 0.00 C+0 HETATM 66 C UNK 0 -6.665 0.104 1.668 0.00 0.00 C+0 HETATM 67 C UNK 0 -7.598 -0.883 1.070 0.00 0.00 C+0 HETATM 68 C UNK 0 -6.079 -0.423 2.964 0.00 0.00 C+0 HETATM 69 N UNK 0 -3.580 0.444 -0.565 0.00 0.00 N+0 HETATM 70 C UNK 0 -2.894 1.629 -0.544 0.00 0.00 C+0 HETATM 71 O UNK 0 -1.746 1.529 0.133 0.00 0.00 O+0 HETATM 72 C UNK 0 -2.965 2.986 -1.006 0.00 0.00 C+0 HETATM 73 C UNK 0 -3.981 3.575 -1.850 0.00 0.00 C+0 HETATM 74 C UNK 0 -5.379 3.583 -1.306 0.00 0.00 C+0 HETATM 75 C UNK 0 -3.935 3.228 -3.317 0.00 0.00 C+0 HETATM 76 N UNK 0 -1.661 3.361 -1.616 0.00 0.00 N+0 HETATM 77 C UNK 0 -1.073 2.330 -2.474 0.00 0.00 C+0 HETATM 78 C UNK 0 -1.019 4.571 -1.453 0.00 0.00 C+0 HETATM 79 O UNK 0 -0.558 5.163 -2.510 0.00 0.00 O+0 HETATM 80 H UNK 0 0.364 7.069 2.009 0.00 0.00 H+0 HETATM 81 H UNK 0 -0.748 8.149 2.833 0.00 0.00 H+0 HETATM 82 H UNK 0 -0.306 8.569 1.187 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.879 6.122 2.217 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.624 7.665 1.564 0.00 0.00 H+0 HETATM 85 H UNK 0 -2.880 5.927 -0.024 0.00 0.00 H+0 HETATM 86 H UNK 0 -1.716 7.124 -1.945 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.013 8.222 -0.652 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.758 8.052 -0.814 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.900 4.572 0.648 0.00 0.00 H+0 HETATM 90 H UNK 0 0.517 6.961 -0.330 0.00 0.00 H+0 HETATM 91 H UNK 0 1.775 3.222 0.438 0.00 0.00 H+0 HETATM 92 H UNK 0 0.661 4.625 2.401 0.00 0.00 H+0 HETATM 93 H UNK 0 1.632 3.186 2.679 0.00 0.00 H+0 HETATM 94 H UNK 0 2.239 6.070 3.186 0.00 0.00 H+0 HETATM 95 H UNK 0 3.033 4.586 3.922 0.00 0.00 H+0 HETATM 96 H UNK 0 3.781 6.224 1.497 0.00 0.00 H+0 HETATM 97 H UNK 0 4.773 5.168 2.557 0.00 0.00 H+0 HETATM 98 H UNK 0 5.719 1.586 0.121 0.00 0.00 H+0 HETATM 99 H UNK 0 3.973 0.303 -1.109 0.00 0.00 H+0 HETATM 100 H UNK 0 2.794 1.626 -0.942 0.00 0.00 H+0 HETATM 101 H UNK 0 3.128 3.667 -2.063 0.00 0.00 H+0 HETATM 102 H UNK 0 4.008 4.851 -3.992 0.00 0.00 H+0 HETATM 103 H UNK 0 5.953 3.858 -5.219 0.00 0.00 H+0 HETATM 104 H UNK 0 6.911 1.746 -4.443 0.00 0.00 H+0 HETATM 105 H UNK 0 5.963 0.584 -2.448 0.00 0.00 H+0 HETATM 106 H UNK 0 3.803 2.425 3.202 0.00 0.00 H+0 HETATM 107 H UNK 0 5.320 1.426 3.442 0.00 0.00 H+0 HETATM 108 H UNK 0 5.405 2.855 2.445 0.00 0.00 H+0 HETATM 109 H UNK 0 3.522 -1.994 2.091 0.00 0.00 H+0 HETATM 110 H UNK 0 5.131 -2.702 0.433 0.00 0.00 H+0 HETATM 111 H UNK 0 5.622 -0.984 0.104 0.00 0.00 H+0 HETATM 112 H UNK 0 5.548 -3.690 2.534 0.00 0.00 H+0 HETATM 113 H UNK 0 7.165 -3.790 4.460 0.00 0.00 H+0 HETATM 114 H UNK 0 8.580 -1.816 4.932 0.00 0.00 H+0 HETATM 115 H UNK 0 8.414 0.188 3.554 0.00 0.00 H+0 HETATM 116 H UNK 0 6.867 0.290 1.700 0.00 0.00 H+0 HETATM 117 H UNK 0 2.139 -0.910 -0.168 0.00 0.00 H+0 HETATM 118 H UNK 0 2.696 -3.862 1.625 0.00 0.00 H+0 HETATM 119 H UNK 0 4.326 -4.900 0.376 0.00 0.00 H+0 HETATM 120 H UNK 0 3.901 -6.681 -1.311 0.00 0.00 H+0 HETATM 121 H UNK 0 2.140 -6.157 -1.320 0.00 0.00 H+0 HETATM 122 H UNK 0 3.442 -5.103 -1.942 0.00 0.00 H+0 HETATM 123 H UNK 0 3.930 -7.245 1.036 0.00 0.00 H+0 HETATM 124 H UNK 0 3.506 -6.078 2.284 0.00 0.00 H+0 HETATM 125 H UNK 0 2.199 -6.917 1.262 0.00 0.00 H+0 HETATM 126 H UNK 0 1.475 -4.965 2.827 0.00 0.00 H+0 HETATM 127 H UNK 0 0.034 -5.817 2.266 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.019 -4.060 2.548 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.266 -3.258 -1.209 0.00 0.00 H+0 HETATM 130 H UNK 0 0.917 -4.841 -2.841 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.667 -4.479 -4.239 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.986 -3.006 -3.322 0.00 0.00 H+0 HETATM 133 H UNK 0 0.006 -3.812 -4.535 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.265 -6.658 -3.871 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.045 -6.942 -2.148 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.211 -7.601 -3.201 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.453 -6.686 -1.721 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.706 -5.922 -3.360 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.203 -2.351 0.027 0.00 0.00 H+0 HETATM 140 H UNK 0 -5.547 -3.086 1.884 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.585 -4.316 2.811 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.833 -2.770 2.410 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.009 -5.628 -0.588 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.902 -5.212 0.901 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.481 -6.241 1.024 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.185 -3.932 1.418 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.837 -3.781 -0.697 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.821 -2.696 -2.078 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.705 -4.048 -2.154 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.291 -0.856 0.965 0.00 0.00 H+0 HETATM 151 H UNK 0 -6.269 1.278 -0.004 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.129 1.516 1.342 0.00 0.00 H+0 HETATM 153 H UNK 0 -7.330 0.973 2.005 0.00 0.00 H+0 HETATM 154 H UNK 0 -8.342 -1.140 1.903 0.00 0.00 H+0 HETATM 155 H UNK 0 -7.203 -1.842 0.767 0.00 0.00 H+0 HETATM 156 H UNK 0 -8.272 -0.385 0.318 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.037 -0.756 2.853 0.00 0.00 H+0 HETATM 158 H UNK 0 -6.195 0.321 3.786 0.00 0.00 H+0 HETATM 159 H UNK 0 -6.678 -1.309 3.255 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.190 -0.275 -1.304 0.00 0.00 H+0 HETATM 161 H UNK 0 -2.961 3.620 -0.052 0.00 0.00 H+0 HETATM 162 H UNK 0 -3.714 4.686 -1.883 0.00 0.00 H+0 HETATM 163 H UNK 0 -5.297 3.398 -0.220 0.00 0.00 H+0 HETATM 164 H UNK 0 -6.014 2.795 -1.757 0.00 0.00 H+0 HETATM 165 H UNK 0 -5.876 4.586 -1.383 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.107 3.762 -3.847 0.00 0.00 H+0 HETATM 167 H UNK 0 -4.871 3.608 -3.776 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.852 2.178 -3.543 0.00 0.00 H+0 HETATM 169 H UNK 0 -0.792 2.823 -3.440 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.748 1.470 -2.637 0.00 0.00 H+0 HETATM 171 H UNK 0 -0.134 1.912 -2.059 0.00 0.00 H+0 CONECT 1 2 80 81 82 CONECT 2 1 3 83 84 CONECT 3 2 4 5 85 CONECT 4 3 86 87 88 CONECT 5 3 6 78 89 CONECT 6 5 7 90 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 13 91 CONECT 10 9 11 92 93 CONECT 11 10 12 94 95 CONECT 12 11 13 96 97 CONECT 13 12 14 9 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 24 98 CONECT 17 16 18 99 100 CONECT 18 17 19 23 CONECT 19 18 20 101 CONECT 20 19 21 102 CONECT 21 20 22 103 CONECT 22 21 23 104 CONECT 23 22 18 105 CONECT 24 16 25 26 CONECT 25 24 106 107 108 CONECT 26 24 27 28 CONECT 27 26 CONECT 28 26 29 36 109 CONECT 29 28 30 110 111 CONECT 30 29 31 35 CONECT 31 30 32 112 CONECT 32 31 33 113 CONECT 33 32 34 114 CONECT 34 33 35 115 CONECT 35 34 30 116 CONECT 36 28 37 117 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 43 118 CONECT 40 39 41 42 119 CONECT 41 40 120 121 122 CONECT 42 40 123 124 125 CONECT 43 39 44 45 CONECT 44 43 126 127 128 CONECT 45 43 46 47 CONECT 46 45 CONECT 47 45 48 52 129 CONECT 48 47 49 50 130 CONECT 49 48 131 132 133 CONECT 50 48 51 134 135 CONECT 51 50 136 137 138 CONECT 52 47 53 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 60 139 CONECT 56 55 57 58 59 CONECT 57 56 140 141 142 CONECT 58 56 143 144 145 CONECT 59 56 146 CONECT 60 55 61 62 CONECT 61 60 147 148 149 CONECT 62 60 63 64 CONECT 63 62 CONECT 64 62 65 69 150 CONECT 65 64 66 151 152 CONECT 66 65 67 68 153 CONECT 67 66 154 155 156 CONECT 68 66 157 158 159 CONECT 69 64 70 160 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 76 161 CONECT 73 72 74 75 162 CONECT 74 73 163 164 165 CONECT 75 73 166 167 168 CONECT 76 72 77 78 CONECT 77 76 169 170 171 CONECT 78 76 79 5 CONECT 79 78 CONECT 80 1 CONECT 81 1 CONECT 82 1 CONECT 83 2 CONECT 84 2 CONECT 85 3 CONECT 86 4 CONECT 87 4 CONECT 88 4 CONECT 89 5 CONECT 90 6 CONECT 91 9 CONECT 92 10 CONECT 93 10 CONECT 94 11 CONECT 95 11 CONECT 96 12 CONECT 97 12 CONECT 98 16 CONECT 99 17 CONECT 100 17 CONECT 101 19 CONECT 102 20 CONECT 103 21 CONECT 104 22 CONECT 105 23 CONECT 106 25 CONECT 107 25 CONECT 108 25 CONECT 109 28 CONECT 110 29 CONECT 111 29 CONECT 112 31 CONECT 113 32 CONECT 114 33 CONECT 115 34 CONECT 116 35 CONECT 117 36 CONECT 118 39 CONECT 119 40 CONECT 120 41 CONECT 121 41 CONECT 122 41 CONECT 123 42 CONECT 124 42 CONECT 125 42 CONECT 126 44 CONECT 127 44 CONECT 128 44 CONECT 129 47 CONECT 130 48 CONECT 131 49 CONECT 132 49 CONECT 133 49 CONECT 134 50 CONECT 135 50 CONECT 136 51 CONECT 137 51 CONECT 138 51 CONECT 139 55 CONECT 140 57 CONECT 141 57 CONECT 142 57 CONECT 143 58 CONECT 144 58 CONECT 145 58 CONECT 146 59 CONECT 147 61 CONECT 148 61 CONECT 149 61 CONECT 150 64 CONECT 151 65 CONECT 152 65 CONECT 153 66 CONECT 154 67 CONECT 155 67 CONECT 156 67 CONECT 157 68 CONECT 158 68 CONECT 159 68 CONECT 160 69 CONECT 161 72 CONECT 162 73 CONECT 163 74 CONECT 164 74 CONECT 165 74 CONECT 166 75 CONECT 167 75 CONECT 168 75 CONECT 169 77 CONECT 170 77 CONECT 171 77 MASTER 0 0 0 0 0 0 0 0 171 0 348 0 END SMILES for NP0008455 (Aureobasidin A)[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([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(C(=O)[C@]([H])(OC1=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0008455 (Aureobasidin A)InChI=1S/C60H92N8O11/c1-17-38(9)46-57(75)65(14)47(36(5)6)52(70)61-42(32-35(3)4)55(73)67(16)50(60(11,12)78)59(77)79-49(39(10)18-2)58(76)66(15)48(37(7)8)53(71)62-43(33-40-26-21-19-22-27-40)54(72)64(13)45(34-41-28-23-20-24-29-41)56(74)68-31-25-30-44(68)51(69)63-46/h19-24,26-29,35-39,42-50,78H,17-18,25,30-34H2,1-16H3,(H,61,70)(H,62,71)(H,63,69)/t38-,39-,42+,43+,44+,45+,46+,47+,48+,49-,50-/m1/s1 3D Structure for NP0008455 (Aureobasidin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H92N8O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1101.4410 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1100.68856 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,6S,9S,12S,15R,18S,21S,24S,29aS)-21,24-dibenzyl-3,15-bis[(2R)-butan-2-yl]-12-(2-hydroxypropan-2-yl)-5,11,17,23-tetramethyl-9-(2-methylpropyl)-6,18-bis(propan-2-yl)-octacosahydropyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,6S,9S,12S,15R,18S,21S,24S,29aS)-21,24-dibenzyl-3,15-bis[(2R)-butan-2-yl]-12-(2-hydroxypropan-2-yl)-6,18-diisopropyl-5,11,17,23-tetramethyl-9-(2-methylpropyl)-tetradecahydro-2H-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@@H](N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O)C(C)(C)O)[C@H](C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H92N8O11/c1-17-38(9)46-57(75)65(14)47(36(5)6)52(70)61-42(32-35(3)4)55(73)67(16)50(60(11,12)78)59(77)79-49(39(10)18-2)58(76)66(15)48(37(7)8)53(71)62-43(33-40-26-21-19-22-27-40)54(72)64(13)45(34-41-28-23-20-24-29-41)56(74)68-31-25-30-44(68)51(69)63-46/h19-24,26-29,35-39,42-50,78H,17-18,25,30-34H2,1-16H3,(H,61,70)(H,62,71)(H,63,69)/t38-,39-,42+,43+,44+,45+,46+,47+,48+,49-,50-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RLMLFADXHJLPSQ-QKCBWMAHSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Species Where Detected |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA024603 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00017134 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 8095455 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 9919816 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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