Showing NP-Card for Aspereline E (NP0008511)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:04:58 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:00:38 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008511 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Aspereline E | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Aspereline E is found in Trichoderma asperellum. Based on a literature review very few articles have been published on (2S,3S)-N-{1-[(1-{[(1S)-2-hydroxy-1-({1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-2-[(1-hydroxy-2-{[(2S)-1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-2-methylpropylidene}amino)-2-methylpropylidene]amino}-3-methylbutylidene]amino}-2-methylpropylidene)amino]-3-methylpentanimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008511 (Aspereline E)
Mrv1652307012119563D
147147 0 0 0 0 999 V2000
-0.0240 4.7481 -0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3334 4.4712 -0.1989 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5491 3.1899 0.5119 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9889 3.1092 0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2087 1.9412 -0.2666 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9552 1.8323 -1.4831 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1417 1.1025 -1.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6347 0.4972 -0.6510 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8215 1.0557 -2.9347 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2898 2.1397 -3.8588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3848 -0.2637 -3.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2236 1.1471 -2.7951 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1093 0.2582 -2.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6761 -0.7670 -1.5934 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5666 0.5412 -2.1042 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3487 -0.4354 -1.4069 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1249 -0.1254 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1044 1.0680 0.1603 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9191 -1.1610 0.4034 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9621 -1.6846 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0037 -2.2940 0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6209 -0.6767 1.5598 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4729 -1.5317 2.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6206 -2.7204 1.9239 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2159 -1.0531 3.4965 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0268 0.1479 3.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2501 -0.6473 4.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0632 -2.0895 3.9869 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8735 -1.8923 5.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7758 -2.9516 5.6621 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8482 -0.7996 5.7175 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0608 0.7676 -3.5200 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5565 1.0603 -3.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8225 -0.3995 -4.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2318 1.7266 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6078 1.4437 -1.6330 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2344 1.8105 0.5394 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6013 1.5910 0.2223 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4110 1.8334 1.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1339 2.5110 -0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9387 0.1855 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1512 -0.7647 -0.1515 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2627 -0.0017 -0.6291 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8009 -1.2561 -1.0467 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9533 -1.8655 -2.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9214 -2.2114 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1532 -1.0721 -1.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3570 -0.0449 -2.3560 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2100 -1.9832 -1.4872 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5155 -1.7761 -2.0989 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0889 -3.0068 -2.7006 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2507 -4.0012 -1.7355 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4159 -1.1022 -1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9672 -0.8161 0.0075 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7587 -0.7796 -1.4336 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.6317 -0.1179 -0.4947 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.0692 1.2391 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9654 0.1434 -1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7773 -0.9322 0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1385 -2.0219 0.7939 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6156 -0.5190 1.8228 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.4457 0.6415 1.9700 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.4937 0.9595 3.4691 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.2250 -0.3682 4.1227 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.7369 -1.2843 3.0467 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.6245 -2.4874 2.9099 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.9115 -2.1616 2.5487 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2418 4.2692 -1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0956 5.8514 -0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8409 4.5315 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5674 5.2944 0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0633 4.6399 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9525 3.1308 1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6507 3.1439 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2048 2.1438 1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2762 3.9783 1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5807 1.0990 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5646 2.3424 -2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9978 2.3421 -4.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3199 1.8413 -4.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1829 3.0899 -3.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2944 -0.2664 -3.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7654 -1.0865 -2.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9237 -0.3348 -4.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7008 2.0088 -3.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7259 1.5286 -1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3607 -1.4408 -1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8805 -1.0785 -0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1103 -2.7563 -0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5937 -1.4529 -1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1178 -2.4920 1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9536 -1.9923 0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1660 -3.2055 0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5019 0.3050 1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9091 -0.1568 2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3003 0.7960 3.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4068 0.7828 2.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2076 -0.6692 4.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3969 -1.2717 5.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4837 0.3941 4.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0879 -3.0118 3.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3190 -3.3388 6.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9101 -3.7909 4.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7799 -2.5363 5.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5801 1.6669 -3.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7694 1.5121 -4.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8627 1.7085 -2.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0638 0.0729 -3.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7574 -0.7295 -4.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5031 -1.2681 -3.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0134 -0.1651 -5.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9361 2.0388 1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2960 0.8652 2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4639 1.9799 1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0094 2.6482 2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9335 3.1813 -0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2948 3.0878 -1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5128 1.8846 -1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9200 0.8292 -0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5980 -2.6343 -2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.2768 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7825 -1.0539 -2.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1131 -3.2274 -0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0343 -2.2048 0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8314 -1.9229 0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0738 -2.8329 -0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3377 -0.9979 -2.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1028 -2.7647 -3.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4650 -3.3422 -3.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2223 -4.1629 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1202 -1.0307 -2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1194 1.4088 -0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7923 1.3173 0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7194 2.0836 -0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3487 1.1561 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8538 0.1588 -2.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6983 -0.6488 -0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1060 1.5471 1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5128 0.3940 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7137 1.6773 3.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5090 1.3391 3.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4838 -0.2549 4.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1369 -0.8010 4.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7376 -1.6635 3.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1410 -3.2054 2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6383 -2.9962 3.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9991 -1.9496 1.5792 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
9 7 1 1 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
19 17 1 6 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
25 23 1 6 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
15 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
5 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
38 41 1 6 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
44 47 1 6 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
51 52 1 0 0 0 0
50 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
56 59 1 1 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
65 61 1 0 0 0 0
1 68 1 0 0 0 0
1 69 1 0 0 0 0
1 70 1 0 0 0 0
2 71 1 0 0 0 0
2 72 1 0 0 0 0
3 73 1 1 0 0 0
4 74 1 0 0 0 0
4 75 1 0 0 0 0
4 76 1 0 0 0 0
5 77 1 1 0 0 0
6 78 1 0 0 0 0
10 79 1 0 0 0 0
10 80 1 0 0 0 0
10 81 1 0 0 0 0
11 82 1 0 0 0 0
11 83 1 0 0 0 0
11 84 1 0 0 0 0
12 85 1 0 0 0 0
15 86 1 1 0 0 0
16 87 1 0 0 0 0
20 88 1 0 0 0 0
20 89 1 0 0 0 0
20 90 1 0 0 0 0
21 91 1 0 0 0 0
21 92 1 0 0 0 0
21 93 1 0 0 0 0
22 94 1 0 0 0 0
26 95 1 0 0 0 0
26 96 1 0 0 0 0
26 97 1 0 0 0 0
27 98 1 0 0 0 0
27 99 1 0 0 0 0
27100 1 0 0 0 0
28101 1 0 0 0 0
30102 1 0 0 0 0
30103 1 0 0 0 0
30104 1 0 0 0 0
32105 1 6 0 0 0
33106 1 0 0 0 0
33107 1 0 0 0 0
33108 1 0 0 0 0
34109 1 0 0 0 0
34110 1 0 0 0 0
34111 1 0 0 0 0
37112 1 0 0 0 0
39113 1 0 0 0 0
39114 1 0 0 0 0
39115 1 0 0 0 0
40116 1 0 0 0 0
40117 1 0 0 0 0
40118 1 0 0 0 0
43119 1 0 0 0 0
45120 1 0 0 0 0
45121 1 0 0 0 0
45122 1 0 0 0 0
46123 1 0 0 0 0
46124 1 0 0 0 0
46125 1 0 0 0 0
49126 1 0 0 0 0
50127 1 6 0 0 0
51128 1 0 0 0 0
51129 1 0 0 0 0
52130 1 0 0 0 0
55131 1 0 0 0 0
57132 1 0 0 0 0
57133 1 0 0 0 0
57134 1 0 0 0 0
58135 1 0 0 0 0
58136 1 0 0 0 0
58137 1 0 0 0 0
62138 1 0 0 0 0
62139 1 0 0 0 0
63140 1 0 0 0 0
63141 1 0 0 0 0
64142 1 0 0 0 0
64143 1 0 0 0 0
65144 1 1 0 0 0
66145 1 0 0 0 0
66146 1 0 0 0 0
67147 1 0 0 0 0
M END
3D MOL for NP0008511 (Aspereline E)
RDKit 3D
147147 0 0 0 0 0 0 0 0999 V2000
-0.0240 4.7481 -0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3334 4.4712 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5491 3.1899 0.5119 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9889 3.1092 0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2087 1.9412 -0.2666 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9552 1.8323 -1.4831 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1417 1.1025 -1.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6347 0.4972 -0.6510 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8215 1.0557 -2.9347 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2898 2.1397 -3.8588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3848 -0.2637 -3.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2236 1.1471 -2.7951 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1093 0.2582 -2.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6761 -0.7670 -1.5934 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5666 0.5412 -2.1042 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3487 -0.4354 -1.4069 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1249 -0.1254 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1044 1.0680 0.1603 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9191 -1.1610 0.4034 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9621 -1.6846 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0037 -2.2940 0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6209 -0.6767 1.5598 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4729 -1.5317 2.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6206 -2.7204 1.9239 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2159 -1.0531 3.4965 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0268 0.1479 3.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2501 -0.6473 4.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0632 -2.0895 3.9869 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8735 -1.8923 5.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7758 -2.9516 5.6621 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8482 -0.7996 5.7175 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0608 0.7676 -3.5200 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5565 1.0603 -3.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8225 -0.3995 -4.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2318 1.7266 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6078 1.4437 -1.6330 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2344 1.8105 0.5394 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6013 1.5910 0.2223 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4110 1.8334 1.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1339 2.5110 -0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9387 0.1855 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1512 -0.7647 -0.1515 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2627 -0.0017 -0.6291 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8009 -1.2561 -1.0467 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9533 -1.8655 -2.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9214 -2.2114 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1532 -1.0721 -1.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3570 -0.0449 -2.3560 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2100 -1.9832 -1.4872 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5155 -1.7761 -2.0989 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0889 -3.0068 -2.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2507 -4.0012 -1.7355 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4159 -1.1022 -1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9672 -0.8161 0.0075 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7587 -0.7796 -1.4336 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.6317 -0.1179 -0.4947 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.0692 1.2391 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9654 0.1434 -1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7773 -0.9322 0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1385 -2.0219 0.7939 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6156 -0.5190 1.8228 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.4457 0.6415 1.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4937 0.9595 3.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2250 -0.3682 4.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7369 -1.2843 3.0467 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.6245 -2.4874 2.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9115 -2.1616 2.5487 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.5674 5.2944 0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0633 4.6399 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9525 3.1308 1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6507 3.1439 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2048 2.1438 1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2762 3.9783 1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5807 1.0990 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5646 2.3424 -2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9978 2.3421 -4.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3199 1.8413 -4.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1829 3.0899 -3.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2944 -0.2664 -3.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7654 -1.0865 -2.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9237 -0.3348 -4.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7008 2.0088 -3.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7259 1.5286 -1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3607 -1.4408 -1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8805 -1.0785 -0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1103 -2.7563 -0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5937 -1.4529 -1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1178 -2.4920 1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.1660 -3.2055 0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5019 0.3050 1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9091 -0.1568 2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3003 0.7960 3.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4068 0.7828 2.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2076 -0.6692 4.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3969 -1.2717 5.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4837 0.3941 4.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0879 -3.0118 3.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3190 -3.3388 6.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9101 -3.7909 4.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7799 -2.5363 5.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5801 1.6669 -3.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7694 1.5121 -4.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8627 1.7085 -2.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0638 0.0729 -3.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7574 -0.7295 -4.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5031 -1.2681 -3.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0134 -0.1651 -5.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9361 2.0388 1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
9 7 1 1
9 10 1 0
9 11 1 0
9 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
19 17 1 6
19 20 1 0
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22 23 1 0
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25 23 1 6
25 26 1 0
25 27 1 0
25 28 1 0
28 29 1 0
29 30 1 0
29 31 2 0
15 32 1 0
32 33 1 0
32 34 1 0
5 35 1 0
35 36 2 0
35 37 1 0
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41 42 2 0
41 43 1 0
43 44 1 0
44 45 1 0
44 46 1 0
44 47 1 6
47 48 2 0
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55 56 1 0
56 57 1 0
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56 59 1 1
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3 73 1 1
4 74 1 0
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12 85 1 0
15 86 1 1
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22 94 1 0
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27100 1 0
28101 1 0
30102 1 0
30103 1 0
30104 1 0
32105 1 6
33106 1 0
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34111 1 0
37112 1 0
39113 1 0
39114 1 0
39115 1 0
40116 1 0
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63140 1 0
63141 1 0
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65144 1 1
66145 1 0
66146 1 0
67147 1 0
M END
3D SDF for NP0008511 (Aspereline E)
Mrv1652307012119563D
147147 0 0 0 0 999 V2000
-0.0240 4.7481 -0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3334 4.4712 -0.1989 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5491 3.1899 0.5119 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9889 3.1092 0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2087 1.9412 -0.2666 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9552 1.8323 -1.4831 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1417 1.1025 -1.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6347 0.4972 -0.6510 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8215 1.0557 -2.9347 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2898 2.1397 -3.8588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3848 -0.2637 -3.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2236 1.1471 -2.7951 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1093 0.2582 -2.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6761 -0.7670 -1.5934 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5666 0.5412 -2.1042 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3487 -0.4354 -1.4069 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1249 -0.1254 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1044 1.0680 0.1603 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9191 -1.1610 0.4034 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9621 -1.6846 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0037 -2.2940 0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6209 -0.6767 1.5598 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4729 -1.5317 2.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6206 -2.7204 1.9239 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2159 -1.0531 3.4965 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0268 0.1479 3.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2501 -0.6473 4.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0632 -2.0895 3.9869 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8735 -1.8923 5.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7758 -2.9516 5.6621 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8482 -0.7996 5.7175 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0608 0.7676 -3.5200 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5565 1.0603 -3.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8225 -0.3995 -4.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2318 1.7266 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6013 1.5910 0.2223 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.1512 -0.7647 -0.1515 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2627 -0.0017 -0.6291 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8009 -1.2561 -1.0467 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9533 -1.8655 -2.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9214 -2.2114 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1532 -1.0721 -1.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3570 -0.0449 -2.3560 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2100 -1.9832 -1.4872 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5155 -1.7761 -2.0989 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0889 -3.0068 -2.7006 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2507 -4.0012 -1.7355 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4159 -1.1022 -1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9672 -0.8161 0.0075 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7587 -0.7796 -1.4336 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.6317 -0.1179 -0.4947 C 0 0 1 0 0 0 0 0 0 0 0 0
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-13.4457 0.6415 1.9700 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.4937 0.9595 3.4691 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.2250 -0.3682 4.1227 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.7369 -1.2843 3.0467 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.6245 -2.4874 2.9099 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.9115 -2.1616 2.5487 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2418 4.2692 -1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0956 5.8514 -0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8409 4.5315 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5674 5.2944 0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0633 4.6399 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9525 3.1308 1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6507 3.1439 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2048 2.1438 1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2762 3.9783 1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5807 1.0990 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5646 2.3424 -2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9978 2.3421 -4.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3199 1.8413 -4.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1829 3.0899 -3.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2944 -0.2664 -3.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7654 -1.0865 -2.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9237 -0.3348 -4.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7008 2.0088 -3.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7259 1.5286 -1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3607 -1.4408 -1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8805 -1.0785 -0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1103 -2.7563 -0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5937 -1.4529 -1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1178 -2.4920 1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9536 -1.9923 0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1660 -3.2055 0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5019 0.3050 1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9091 -0.1568 2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3003 0.7960 3.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4068 0.7828 2.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2076 -0.6692 4.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3969 -1.2717 5.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4837 0.3941 4.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0879 -3.0118 3.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3190 -3.3388 6.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9101 -3.7909 4.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7799 -2.5363 5.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5801 1.6669 -3.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7694 1.5121 -4.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8627 1.7085 -2.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0638 0.0729 -3.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7574 -0.7295 -4.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5031 -1.2681 -3.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0134 -0.1651 -5.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 81 1 0 0 0 0
11 82 1 0 0 0 0
11 83 1 0 0 0 0
11 84 1 0 0 0 0
12 85 1 0 0 0 0
15 86 1 1 0 0 0
16 87 1 0 0 0 0
20 88 1 0 0 0 0
20 89 1 0 0 0 0
20 90 1 0 0 0 0
21 91 1 0 0 0 0
21 92 1 0 0 0 0
21 93 1 0 0 0 0
22 94 1 0 0 0 0
26 95 1 0 0 0 0
26 96 1 0 0 0 0
26 97 1 0 0 0 0
27 98 1 0 0 0 0
27 99 1 0 0 0 0
27100 1 0 0 0 0
28101 1 0 0 0 0
30102 1 0 0 0 0
30103 1 0 0 0 0
30104 1 0 0 0 0
32105 1 6 0 0 0
33106 1 0 0 0 0
33107 1 0 0 0 0
33108 1 0 0 0 0
34109 1 0 0 0 0
34110 1 0 0 0 0
34111 1 0 0 0 0
37112 1 0 0 0 0
39113 1 0 0 0 0
39114 1 0 0 0 0
39115 1 0 0 0 0
40116 1 0 0 0 0
40117 1 0 0 0 0
40118 1 0 0 0 0
43119 1 0 0 0 0
45120 1 0 0 0 0
45121 1 0 0 0 0
45122 1 0 0 0 0
46123 1 0 0 0 0
46124 1 0 0 0 0
46125 1 0 0 0 0
49126 1 0 0 0 0
50127 1 6 0 0 0
51128 1 0 0 0 0
51129 1 0 0 0 0
52130 1 0 0 0 0
55131 1 0 0 0 0
57132 1 0 0 0 0
57133 1 0 0 0 0
57134 1 0 0 0 0
58135 1 0 0 0 0
58136 1 0 0 0 0
58137 1 0 0 0 0
62138 1 0 0 0 0
62139 1 0 0 0 0
63140 1 0 0 0 0
63141 1 0 0 0 0
64142 1 0 0 0 0
64143 1 0 0 0 0
65144 1 1 0 0 0
66145 1 0 0 0 0
66146 1 0 0 0 0
67147 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008511
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)C([H])([H])[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])[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])[H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])C(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])O[H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C45H80N10O12/c1-18-25(4)30(48-35(63)40(6,7)51-32(60)29(24(2)3)47-36(64)42(10,11)53-37(65)43(12,13)49-26(5)58)33(61)52-44(14,15)38(66)54-41(8,9)34(62)46-28(23-57)31(59)50-45(16,17)39(67)55-21-19-20-27(55)22-56/h24-25,27-30,56-57H,18-23H2,1-17H3,(H,46,62)(H,47,64)(H,48,63)(H,49,58)(H,50,59)(H,51,60)(H,52,61)(H,53,65)(H,54,66)/t25-,27-,28-,29-,30-/m0/s1
> <INCHI_KEY>
RSDUGRUZONMYBE-BJNPORTCSA-N
> <FORMULA>
C45H80N10O12
> <MOLECULAR_WEIGHT>
953.193
> <EXACT_MASS>
952.595718056
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
147
> <JCHEM_AVERAGE_POLARIZABILITY>
104.18377538731701
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S)-2-{2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)-2-methylpropanamido]-3-methylbutanamido]-2-methylpropanamido}-N-{1-[(1-{[(1S)-2-hydroxy-1-({1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)ethyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}-3-methylpentanamide
> <ALOGPS_LOGP>
1.56
> <JCHEM_LOGP>
-1.8669001909999987
> <ALOGPS_LOGS>
-4.73
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.797578615110194
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.425659428943291
> <JCHEM_POLAR_SURFACE_AREA>
322.66999999999996
> <JCHEM_REFRACTIVITY>
245.85510000000016
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.79e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-{2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)-2-methylpropanamido]-3-methylbutanamido]-2-methylpropanamido}-N-{1-[(1-{[(1S)-2-hydroxy-1-({1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)ethyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}-3-methylpentanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008511 (Aspereline E)
RDKit 3D
147147 0 0 0 0 0 0 0 0999 V2000
-0.0240 4.7481 -0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3334 4.4712 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5491 3.1899 0.5119 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9889 3.1092 0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2087 1.9412 -0.2666 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9552 1.8323 -1.4831 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1417 1.1025 -1.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6347 0.4972 -0.6510 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8215 1.0557 -2.9347 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2898 2.1397 -3.8588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3848 -0.2637 -3.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2236 1.1471 -2.7951 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1093 0.2582 -2.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6761 -0.7670 -1.5934 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5666 0.5412 -2.1042 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3487 -0.4354 -1.4069 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1249 -0.1254 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1044 1.0680 0.1603 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9191 -1.1610 0.4034 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9621 -1.6846 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0037 -2.2940 0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6209 -0.6767 1.5598 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4729 -1.5317 2.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6206 -2.7204 1.9239 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2159 -1.0531 3.4965 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0268 0.1479 3.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2501 -0.6473 4.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0632 -2.0895 3.9869 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8735 -1.8923 5.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7758 -2.9516 5.6621 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8482 -0.7996 5.7175 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0608 0.7676 -3.5200 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5565 1.0603 -3.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8225 -0.3995 -4.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2318 1.7266 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6078 1.4437 -1.6330 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2344 1.8105 0.5394 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6013 1.5910 0.2223 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4110 1.8334 1.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1339 2.5110 -0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9387 0.1855 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1512 -0.7647 -0.1515 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2627 -0.0017 -0.6291 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8009 -1.2561 -1.0467 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9533 -1.8655 -2.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9214 -2.2114 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1532 -1.0721 -1.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3570 -0.0449 -2.3560 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2100 -1.9832 -1.4872 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5155 -1.7761 -2.0989 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0889 -3.0068 -2.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2507 -4.0012 -1.7355 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4159 -1.1022 -1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9672 -0.8161 0.0075 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7587 -0.7796 -1.4336 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.6317 -0.1179 -0.4947 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.0692 1.2391 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9654 0.1434 -1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7773 -0.9322 0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1385 -2.0219 0.7939 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6156 -0.5190 1.8228 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.4457 0.6415 1.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4937 0.9595 3.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2250 -0.3682 4.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7369 -1.2843 3.0467 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.6245 -2.4874 2.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9115 -2.1616 2.5487 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2418 4.2692 -1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0956 5.8514 -0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8409 4.5315 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5674 5.2944 0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0633 4.6399 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9525 3.1308 1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6507 3.1439 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2048 2.1438 1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2762 3.9783 1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5807 1.0990 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5646 2.3424 -2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9978 2.3421 -4.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3199 1.8413 -4.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1829 3.0899 -3.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2944 -0.2664 -3.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7654 -1.0865 -2.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9237 -0.3348 -4.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7008 2.0088 -3.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7259 1.5286 -1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3607 -1.4408 -1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8805 -1.0785 -0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1103 -2.7563 -0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5937 -1.4529 -1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1178 -2.4920 1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9536 -1.9923 0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1660 -3.2055 0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5019 0.3050 1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9091 -0.1568 2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3003 0.7960 3.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4068 0.7828 2.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2076 -0.6692 4.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3969 -1.2717 5.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4837 0.3941 4.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0879 -3.0118 3.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3190 -3.3388 6.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9101 -3.7909 4.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7799 -2.5363 5.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5801 1.6669 -3.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7694 1.5121 -4.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8627 1.7085 -2.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0638 0.0729 -3.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7574 -0.7295 -4.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5031 -1.2681 -3.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0134 -0.1651 -5.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9361 2.0388 1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2960 0.8652 2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4639 1.9799 1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0094 2.6482 2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9335 3.1813 -0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2948 3.0878 -1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5128 1.8846 -1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9200 0.8292 -0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5980 -2.6343 -2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.2768 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7825 -1.0539 -2.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1131 -3.2274 -0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0343 -2.2048 0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8314 -1.9229 0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0738 -2.8329 -0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3377 -0.9979 -2.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1028 -2.7647 -3.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4650 -3.3422 -3.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2223 -4.1629 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1202 -1.0307 -2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1194 1.4088 -0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7923 1.3173 0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7194 2.0836 -0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3487 1.1561 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8538 0.1588 -2.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6983 -0.6488 -0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1060 1.5471 1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5128 0.3940 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7137 1.6773 3.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5090 1.3391 3.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4838 -0.2549 4.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1369 -0.8010 4.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7376 -1.6635 3.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1410 -3.2054 2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6383 -2.9962 3.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9991 -1.9496 1.5792 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
9 7 1 1
9 10 1 0
9 11 1 0
9 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
19 17 1 6
19 20 1 0
19 21 1 0
19 22 1 0
22 23 1 0
23 24 2 0
25 23 1 6
25 26 1 0
25 27 1 0
25 28 1 0
28 29 1 0
29 30 1 0
29 31 2 0
15 32 1 0
32 33 1 0
32 34 1 0
5 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
38 40 1 0
38 41 1 6
41 42 2 0
41 43 1 0
43 44 1 0
44 45 1 0
44 46 1 0
44 47 1 6
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
50 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 1 0
56 58 1 0
56 59 1 1
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
65 61 1 0
1 68 1 0
1 69 1 0
1 70 1 0
2 71 1 0
2 72 1 0
3 73 1 1
4 74 1 0
4 75 1 0
4 76 1 0
5 77 1 1
6 78 1 0
10 79 1 0
10 80 1 0
10 81 1 0
11 82 1 0
11 83 1 0
11 84 1 0
12 85 1 0
15 86 1 1
16 87 1 0
20 88 1 0
20 89 1 0
20 90 1 0
21 91 1 0
21 92 1 0
21 93 1 0
22 94 1 0
26 95 1 0
26 96 1 0
26 97 1 0
27 98 1 0
27 99 1 0
27100 1 0
28101 1 0
30102 1 0
30103 1 0
30104 1 0
32105 1 6
33106 1 0
33107 1 0
33108 1 0
34109 1 0
34110 1 0
34111 1 0
37112 1 0
39113 1 0
39114 1 0
39115 1 0
40116 1 0
40117 1 0
40118 1 0
43119 1 0
45120 1 0
45121 1 0
45122 1 0
46123 1 0
46124 1 0
46125 1 0
49126 1 0
50127 1 6
51128 1 0
51129 1 0
52130 1 0
55131 1 0
57132 1 0
57133 1 0
57134 1 0
58135 1 0
58136 1 0
58137 1 0
62138 1 0
62139 1 0
63140 1 0
63141 1 0
64142 1 0
64143 1 0
65144 1 1
66145 1 0
66146 1 0
67147 1 0
M END
PDB for NP0008511 (Aspereline E)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 -0.024 4.748 -0.721 0.00 0.00 C+0 HETATM 2 C UNK 0 1.333 4.471 -0.199 0.00 0.00 C+0 HETATM 3 C UNK 0 1.549 3.190 0.512 0.00 0.00 C+0 HETATM 4 C UNK 0 2.989 3.109 0.950 0.00 0.00 C+0 HETATM 5 C UNK 0 1.209 1.941 -0.267 0.00 0.00 C+0 HETATM 6 N UNK 0 1.955 1.832 -1.483 0.00 0.00 N+0 HETATM 7 C UNK 0 3.142 1.103 -1.615 0.00 0.00 C+0 HETATM 8 O UNK 0 3.635 0.497 -0.651 0.00 0.00 O+0 HETATM 9 C UNK 0 3.821 1.056 -2.935 0.00 0.00 C+0 HETATM 10 C UNK 0 3.290 2.140 -3.859 0.00 0.00 C+0 HETATM 11 C UNK 0 3.385 -0.264 -3.573 0.00 0.00 C+0 HETATM 12 N UNK 0 5.224 1.147 -2.795 0.00 0.00 N+0 HETATM 13 C UNK 0 6.109 0.258 -2.142 0.00 0.00 C+0 HETATM 14 O UNK 0 5.676 -0.767 -1.593 0.00 0.00 O+0 HETATM 15 C UNK 0 7.567 0.541 -2.104 0.00 0.00 C+0 HETATM 16 N UNK 0 8.349 -0.435 -1.407 0.00 0.00 N+0 HETATM 17 C UNK 0 9.125 -0.125 -0.259 0.00 0.00 C+0 HETATM 18 O UNK 0 9.104 1.068 0.160 0.00 0.00 O+0 HETATM 19 C UNK 0 9.919 -1.161 0.403 0.00 0.00 C+0 HETATM 20 C UNK 0 10.962 -1.685 -0.569 0.00 0.00 C+0 HETATM 21 C UNK 0 9.004 -2.294 0.860 0.00 0.00 C+0 HETATM 22 N UNK 0 10.621 -0.677 1.560 0.00 0.00 N+0 HETATM 23 C UNK 0 11.473 -1.532 2.289 0.00 0.00 C+0 HETATM 24 O UNK 0 11.621 -2.720 1.924 0.00 0.00 O+0 HETATM 25 C UNK 0 12.216 -1.053 3.497 0.00 0.00 C+0 HETATM 26 C UNK 0 13.027 0.148 3.070 0.00 0.00 C+0 HETATM 27 C UNK 0 11.250 -0.647 4.592 0.00 0.00 C+0 HETATM 28 N UNK 0 13.063 -2.090 3.987 0.00 0.00 N+0 HETATM 29 C UNK 0 13.874 -1.892 5.125 0.00 0.00 C+0 HETATM 30 C UNK 0 14.776 -2.952 5.662 0.00 0.00 C+0 HETATM 31 O UNK 0 13.848 -0.800 5.718 0.00 0.00 O+0 HETATM 32 C UNK 0 8.061 0.768 -3.520 0.00 0.00 C+0 HETATM 33 C UNK 0 9.556 1.060 -3.525 0.00 0.00 C+0 HETATM 34 C UNK 0 7.822 -0.400 -4.426 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.232 1.727 -0.459 0.00 0.00 C+0 HETATM 36 O UNK 0 -0.608 1.444 -1.633 0.00 0.00 O+0 HETATM 37 N UNK 0 -1.234 1.811 0.539 0.00 0.00 N+0 HETATM 38 C UNK 0 -2.601 1.591 0.222 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.411 1.833 1.518 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.134 2.511 -0.833 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.939 0.186 -0.185 0.00 0.00 C+0 HETATM 42 O UNK 0 -2.151 -0.765 -0.152 0.00 0.00 O+0 HETATM 43 N UNK 0 -4.263 -0.002 -0.629 0.00 0.00 N+0 HETATM 44 C UNK 0 -4.801 -1.256 -1.047 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.953 -1.865 -2.177 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.921 -2.211 0.097 0.00 0.00 C+0 HETATM 47 C UNK 0 -6.153 -1.072 -1.657 0.00 0.00 C+0 HETATM 48 O UNK 0 -6.357 -0.045 -2.356 0.00 0.00 O+0 HETATM 49 N UNK 0 -7.210 -1.983 -1.487 0.00 0.00 N+0 HETATM 50 C UNK 0 -8.515 -1.776 -2.099 0.00 0.00 C+0 HETATM 51 C UNK 0 -9.089 -3.007 -2.701 0.00 0.00 C+0 HETATM 52 O UNK 0 -9.251 -4.001 -1.736 0.00 0.00 O+0 HETATM 53 C UNK 0 -9.416 -1.102 -1.117 0.00 0.00 C+0 HETATM 54 O UNK 0 -8.967 -0.816 0.008 0.00 0.00 O+0 HETATM 55 N UNK 0 -10.759 -0.780 -1.434 0.00 0.00 N+0 HETATM 56 C UNK 0 -11.632 -0.118 -0.495 0.00 0.00 C+0 HETATM 57 C UNK 0 -11.069 1.239 -0.099 0.00 0.00 C+0 HETATM 58 C UNK 0 -12.965 0.143 -1.163 0.00 0.00 C+0 HETATM 59 C UNK 0 -11.777 -0.932 0.726 0.00 0.00 C+0 HETATM 60 O UNK 0 -11.139 -2.022 0.794 0.00 0.00 O+0 HETATM 61 N UNK 0 -12.616 -0.519 1.823 0.00 0.00 N+0 HETATM 62 C UNK 0 -13.446 0.642 1.970 0.00 0.00 C+0 HETATM 63 C UNK 0 -13.494 0.960 3.469 0.00 0.00 C+0 HETATM 64 C UNK 0 -13.225 -0.368 4.123 0.00 0.00 C+0 HETATM 65 C UNK 0 -12.737 -1.284 3.047 0.00 0.00 C+0 HETATM 66 C UNK 0 -13.624 -2.487 2.910 0.00 0.00 C+0 HETATM 67 O UNK 0 -14.912 -2.162 2.549 0.00 0.00 O+0 HETATM 68 H UNK 0 -0.242 4.269 -1.706 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.096 5.851 -0.921 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.841 4.532 0.006 0.00 0.00 H+0 HETATM 71 H UNK 0 1.567 5.294 0.543 0.00 0.00 H+0 HETATM 72 H UNK 0 2.063 4.640 -1.018 0.00 0.00 H+0 HETATM 73 H UNK 0 0.953 3.131 1.457 0.00 0.00 H+0 HETATM 74 H UNK 0 3.651 3.144 0.065 0.00 0.00 H+0 HETATM 75 H UNK 0 3.205 2.144 1.473 0.00 0.00 H+0 HETATM 76 H UNK 0 3.276 3.978 1.586 0.00 0.00 H+0 HETATM 77 H UNK 0 1.581 1.099 0.396 0.00 0.00 H+0 HETATM 78 H UNK 0 1.565 2.342 -2.314 0.00 0.00 H+0 HETATM 79 H UNK 0 3.998 2.342 -4.680 0.00 0.00 H+0 HETATM 80 H UNK 0 2.320 1.841 -4.304 0.00 0.00 H+0 HETATM 81 H UNK 0 3.183 3.090 -3.295 0.00 0.00 H+0 HETATM 82 H UNK 0 2.294 -0.266 -3.655 0.00 0.00 H+0 HETATM 83 H UNK 0 3.765 -1.087 -2.944 0.00 0.00 H+0 HETATM 84 H UNK 0 3.924 -0.335 -4.543 0.00 0.00 H+0 HETATM 85 H UNK 0 5.701 2.009 -3.242 0.00 0.00 H+0 HETATM 86 H UNK 0 7.726 1.529 -1.577 0.00 0.00 H+0 HETATM 87 H UNK 0 8.361 -1.441 -1.744 0.00 0.00 H+0 HETATM 88 H UNK 0 11.880 -1.079 -0.421 0.00 0.00 H+0 HETATM 89 H UNK 0 11.110 -2.756 -0.379 0.00 0.00 H+0 HETATM 90 H UNK 0 10.594 -1.453 -1.599 0.00 0.00 H+0 HETATM 91 H UNK 0 9.118 -2.492 1.944 0.00 0.00 H+0 HETATM 92 H UNK 0 7.954 -1.992 0.692 0.00 0.00 H+0 HETATM 93 H UNK 0 9.166 -3.205 0.239 0.00 0.00 H+0 HETATM 94 H UNK 0 10.502 0.305 1.858 0.00 0.00 H+0 HETATM 95 H UNK 0 13.909 -0.157 2.476 0.00 0.00 H+0 HETATM 96 H UNK 0 13.300 0.796 3.932 0.00 0.00 H+0 HETATM 97 H UNK 0 12.407 0.783 2.384 0.00 0.00 H+0 HETATM 98 H UNK 0 10.208 -0.669 4.263 0.00 0.00 H+0 HETATM 99 H UNK 0 11.397 -1.272 5.521 0.00 0.00 H+0 HETATM 100 H UNK 0 11.484 0.394 4.880 0.00 0.00 H+0 HETATM 101 H UNK 0 13.088 -3.012 3.494 0.00 0.00 H+0 HETATM 102 H UNK 0 14.319 -3.339 6.585 0.00 0.00 H+0 HETATM 103 H UNK 0 14.910 -3.791 4.960 0.00 0.00 H+0 HETATM 104 H UNK 0 15.780 -2.536 5.887 0.00 0.00 H+0 HETATM 105 H UNK 0 7.580 1.667 -3.952 0.00 0.00 H+0 HETATM 106 H UNK 0 9.769 1.512 -4.539 0.00 0.00 H+0 HETATM 107 H UNK 0 9.863 1.708 -2.705 0.00 0.00 H+0 HETATM 108 H UNK 0 10.064 0.073 -3.501 0.00 0.00 H+0 HETATM 109 H UNK 0 8.757 -0.730 -4.933 0.00 0.00 H+0 HETATM 110 H UNK 0 7.503 -1.268 -3.793 0.00 0.00 H+0 HETATM 111 H UNK 0 7.013 -0.165 -5.122 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.936 2.039 1.521 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.296 0.865 2.090 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.464 1.980 1.236 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.009 2.648 2.115 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.934 3.181 -0.458 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.295 3.088 -1.269 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.513 1.885 -1.690 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.920 0.829 -0.663 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.598 -2.634 -2.665 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.000 -2.277 -1.800 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.783 -1.054 -2.928 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.113 -3.227 -0.325 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.034 -2.205 0.750 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.831 -1.923 0.690 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.074 -2.833 -0.910 0.00 0.00 H+0 HETATM 127 H UNK 0 -8.338 -0.998 -2.903 0.00 0.00 H+0 HETATM 128 H UNK 0 -10.103 -2.765 -3.131 0.00 0.00 H+0 HETATM 129 H UNK 0 -8.465 -3.342 -3.552 0.00 0.00 H+0 HETATM 130 H UNK 0 -10.222 -4.163 -1.577 0.00 0.00 H+0 HETATM 131 H UNK 0 -11.120 -1.031 -2.373 0.00 0.00 H+0 HETATM 132 H UNK 0 -10.119 1.409 -0.681 0.00 0.00 H+0 HETATM 133 H UNK 0 -10.792 1.317 0.952 0.00 0.00 H+0 HETATM 134 H UNK 0 -11.719 2.084 -0.370 0.00 0.00 H+0 HETATM 135 H UNK 0 -13.349 1.156 -0.900 0.00 0.00 H+0 HETATM 136 H UNK 0 -12.854 0.159 -2.282 0.00 0.00 H+0 HETATM 137 H UNK 0 -13.698 -0.649 -0.919 0.00 0.00 H+0 HETATM 138 H UNK 0 -13.106 1.547 1.473 0.00 0.00 H+0 HETATM 139 H UNK 0 -14.513 0.394 1.691 0.00 0.00 H+0 HETATM 140 H UNK 0 -12.714 1.677 3.745 0.00 0.00 H+0 HETATM 141 H UNK 0 -14.509 1.339 3.756 0.00 0.00 H+0 HETATM 142 H UNK 0 -12.484 -0.255 4.966 0.00 0.00 H+0 HETATM 143 H UNK 0 -14.137 -0.801 4.606 0.00 0.00 H+0 HETATM 144 H UNK 0 -11.738 -1.664 3.378 0.00 0.00 H+0 HETATM 145 H UNK 0 -13.141 -3.205 2.195 0.00 0.00 H+0 HETATM 146 H UNK 0 -13.638 -2.996 3.899 0.00 0.00 H+0 HETATM 147 H UNK 0 -14.999 -1.950 1.579 0.00 0.00 H+0 CONECT 1 2 68 69 70 CONECT 2 1 3 71 72 CONECT 3 2 4 5 73 CONECT 4 3 74 75 76 CONECT 5 3 6 35 77 CONECT 6 5 7 78 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 11 12 CONECT 10 9 79 80 81 CONECT 11 9 82 83 84 CONECT 12 9 13 85 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 32 86 CONECT 16 15 17 87 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 21 22 CONECT 20 19 88 89 90 CONECT 21 19 91 92 93 CONECT 22 19 23 94 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 27 28 CONECT 26 25 95 96 97 CONECT 27 25 98 99 100 CONECT 28 25 29 101 CONECT 29 28 30 31 CONECT 30 29 102 103 104 CONECT 31 29 CONECT 32 15 33 34 105 CONECT 33 32 106 107 108 CONECT 34 32 109 110 111 CONECT 35 5 36 37 CONECT 36 35 CONECT 37 35 38 112 CONECT 38 37 39 40 41 CONECT 39 38 113 114 115 CONECT 40 38 116 117 118 CONECT 41 38 42 43 CONECT 42 41 CONECT 43 41 44 119 CONECT 44 43 45 46 47 CONECT 45 44 120 121 122 CONECT 46 44 123 124 125 CONECT 47 44 48 49 CONECT 48 47 CONECT 49 47 50 126 CONECT 50 49 51 53 127 CONECT 51 50 52 128 129 CONECT 52 51 130 CONECT 53 50 54 55 CONECT 54 53 CONECT 55 53 56 131 CONECT 56 55 57 58 59 CONECT 57 56 132 133 134 CONECT 58 56 135 136 137 CONECT 59 56 60 61 CONECT 60 59 CONECT 61 59 62 65 CONECT 62 61 63 138 139 CONECT 63 62 64 140 141 CONECT 64 63 65 142 143 CONECT 65 64 66 61 144 CONECT 66 65 67 145 146 CONECT 67 66 147 CONECT 68 1 CONECT 69 1 CONECT 70 1 CONECT 71 2 CONECT 72 2 CONECT 73 3 CONECT 74 4 CONECT 75 4 CONECT 76 4 CONECT 77 5 CONECT 78 6 CONECT 79 10 CONECT 80 10 CONECT 81 10 CONECT 82 11 CONECT 83 11 CONECT 84 11 CONECT 85 12 CONECT 86 15 CONECT 87 16 CONECT 88 20 CONECT 89 20 CONECT 90 20 CONECT 91 21 CONECT 92 21 CONECT 93 21 CONECT 94 22 CONECT 95 26 CONECT 96 26 CONECT 97 26 CONECT 98 27 CONECT 99 27 CONECT 100 27 CONECT 101 28 CONECT 102 30 CONECT 103 30 CONECT 104 30 CONECT 105 32 CONECT 106 33 CONECT 107 33 CONECT 108 33 CONECT 109 34 CONECT 110 34 CONECT 111 34 CONECT 112 37 CONECT 113 39 CONECT 114 39 CONECT 115 39 CONECT 116 40 CONECT 117 40 CONECT 118 40 CONECT 119 43 CONECT 120 45 CONECT 121 45 CONECT 122 45 CONECT 123 46 CONECT 124 46 CONECT 125 46 CONECT 126 49 CONECT 127 50 CONECT 128 51 CONECT 129 51 CONECT 130 52 CONECT 131 55 CONECT 132 57 CONECT 133 57 CONECT 134 57 CONECT 135 58 CONECT 136 58 CONECT 137 58 CONECT 138 62 CONECT 139 62 CONECT 140 63 CONECT 141 63 CONECT 142 64 CONECT 143 64 CONECT 144 65 CONECT 145 66 CONECT 146 66 CONECT 147 67 MASTER 0 0 0 0 0 0 0 0 147 0 294 0 END SMILES for NP0008511 (Aspereline E)[H]OC([H])([H])[C@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)C([H])([H])[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])[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])[H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])C(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])O[H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0008511 (Aspereline E)InChI=1S/C45H80N10O12/c1-18-25(4)30(48-35(63)40(6,7)51-32(60)29(24(2)3)47-36(64)42(10,11)53-37(65)43(12,13)49-26(5)58)33(61)52-44(14,15)38(66)54-41(8,9)34(62)46-28(23-57)31(59)50-45(16,17)39(67)55-21-19-20-27(55)22-56/h24-25,27-30,56-57H,18-23H2,1-17H3,(H,46,62)(H,47,64)(H,48,63)(H,49,58)(H,50,59)(H,51,60)(H,52,61)(H,53,65)(H,54,66)/t25-,27-,28-,29-,30-/m0/s1 3D Structure for NP0008511 (Aspereline E) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C45H80N10O12 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 953.1930 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 952.59572 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S)-2-{2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)-2-methylpropanamido]-3-methylbutanamido]-2-methylpropanamido}-N-{1-[(1-{[(1S)-2-hydroxy-1-({1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)ethyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}-3-methylpentanamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S)-2-{2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)-2-methylpropanamido]-3-methylbutanamido]-2-methylpropanamido}-N-{1-[(1-{[(1S)-2-hydroxy-1-({1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)ethyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}-3-methylpentanamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)C(C)(C)NC(C)=O)C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CO)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1CO | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C45H80N10O12/c1-18-25(4)30(48-35(63)40(6,7)51-32(60)29(24(2)3)47-36(64)42(10,11)53-37(65)43(12,13)49-26(5)58)33(61)52-44(14,15)38(66)54-41(8,9)34(62)46-28(23-57)31(59)50-45(16,17)39(67)55-21-19-20-27(55)22-56/h24-25,27-30,56-57H,18-23H2,1-17H3,(H,46,62)(H,47,64)(H,48,63)(H,49,58)(H,50,59)(H,51,60)(H,52,61)(H,53,65)(H,54,66)/t25-,27-,28-,29-,30-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RSDUGRUZONMYBE-BJNPORTCSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA016782 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 27024082 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 44178749 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
