Showing NP-Card for Malevamide A (NP0003240)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:32:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003240 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Malevamide A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S,3S)-2-{[(2R)-1-hydroxy-2-{2-[(1-hydroxy-2-{N-methyl-1-[(2S)-1-(2-methylhexanoyl)pyrrolidin-2-yl]formamido}-3-phenylpropylidene)amino]-N-methylacetamido}-3-methylbutylidene]amino}-N-[({1-[(2R)-2-(methoxycarbonyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl}(methyl)carbamoyl)methyl]-3-methylpentanimidic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Malevamide A is found in Symploca and Symplocos laeteviridis. It was first documented in 2000 (PMID: 10785414). Based on a literature review very few articles have been published on (2S,3S)-2-{[(2R)-1-hydroxy-2-{2-[(1-hydroxy-2-{N-methyl-1-[(2S)-1-(2-methylhexanoyl)pyrrolidin-2-yl]formamido}-3-phenylpropylidene)amino]-N-methylacetamido}-3-methylbutylidene]amino}-N-[({1-[(2R)-2-(methoxycarbonyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl}(methyl)carbamoyl)methyl]-3-methylpentanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003240 (Malevamide A)
Mrv1652307012117073D
152155 0 0 0 0 999 V2000
11.9328 1.8952 0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0674 2.9419 0.0263 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2226 2.9791 -1.4604 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8374 1.7741 -2.2292 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3847 1.3857 -2.1894 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3205 0.1152 -3.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9090 0.8740 -0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6638 -0.0019 -0.3277 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7162 1.2761 -0.2344 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7501 2.2207 -0.6956 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7352 2.3909 0.4234 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8818 1.1327 1.2830 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3013 0.7621 1.0799 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7462 -0.5933 1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8734 -0.5790 2.0659 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3356 -1.8660 1.0606 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3525 -2.9465 1.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1160 -2.4015 0.5148 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7777 -1.8713 -0.7935 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5803 -2.4723 -1.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3197 -1.9671 -1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2275 -2.5672 -1.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4691 -3.6704 -2.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7447 -4.1865 -2.9212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8103 -3.5731 -2.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0770 -2.4386 1.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1345 -1.6966 2.5667 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9483 -3.3333 1.5164 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0326 -3.4186 2.5821 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0592 -2.5944 3.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7100 -3.1242 4.3887 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2854 -1.4490 2.9390 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7059 -0.8891 4.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8051 -0.9115 1.7059 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7232 -1.0860 1.7313 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2374 -1.5300 2.7760 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4845 -0.7515 0.6330 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9622 -0.8922 0.6061 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4508 0.3943 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0137 0.9117 -0.8892 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3498 1.2292 0.9095 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8369 2.5048 0.5055 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7987 2.7340 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9365 4.0383 -0.7734 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6398 1.9692 -1.3315 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5210 2.6782 -2.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7302 0.5496 -1.2938 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3599 -0.2134 -2.5057 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1428 0.0245 -3.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2921 -0.6758 -4.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9898 -0.4640 -5.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5688 0.4604 -6.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4127 1.1582 -5.8588 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7108 0.9484 -4.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9258 -0.0091 -0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0278 -1.2955 -0.6654 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9105 0.6337 0.1502 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.0179 -0.1045 0.8194 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3718 0.6858 2.0388 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6206 1.9800 1.9663 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1934 2.0015 0.4774 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3421 2.4222 -0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8431 1.6105 -1.2210 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9285 3.6591 -0.2773 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0438 4.0234 -1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5691 -1.6198 1.7137 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1059 -1.6638 1.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2459 -3.1335 1.6243 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8980 -3.7799 2.8214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0608 0.5142 1.3939 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5198 1.5456 2.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5226 0.8338 1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2319 1.1346 -0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3716 1.4602 1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8402 2.3906 1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2704 3.9573 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9972 2.7463 0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2851 3.2911 -1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5811 3.8363 -1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1776 1.9394 -3.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4401 0.8820 -1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6976 2.0951 -2.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3134 -0.0689 -3.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0990 0.1624 -3.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6188 -0.7565 -2.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2020 1.8631 -1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1892 3.2106 -0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9473 3.3153 1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7014 2.4499 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6850 1.4627 2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2405 0.3419 0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8606 1.4385 1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1816 -2.9082 0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7228 -2.6836 2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8501 -3.9107 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3616 -3.5482 0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6283 -2.0713 -1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6946 -0.7598 -0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1206 -1.1074 -0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2482 -2.1410 -1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6448 -4.1257 -3.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9425 -5.0473 -3.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8001 -3.9386 -2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8425 -3.9238 0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5704 -4.5311 2.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7764 -3.6971 3.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5581 -0.4979 4.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3042 -1.7669 4.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0115 -0.1162 4.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1258 -1.5427 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0596 -0.3877 -0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0764 -1.6229 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7101 0.9133 1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8575 3.0690 0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0779 3.1285 1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9380 3.2005 -3.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3146 2.0071 -2.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0704 3.5103 -1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9156 0.2621 -0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2911 -0.0602 -2.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4193 -1.3275 -2.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6537 -1.4167 -3.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9036 -1.0268 -5.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0838 0.6582 -7.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0496 1.8915 -6.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7957 1.4998 -4.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8758 -0.2460 0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6178 -1.0851 1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4673 0.9450 2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0864 0.1721 3.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1897 2.8756 2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6601 1.8999 2.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3528 2.6922 0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8887 3.6364 -2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0417 5.1283 -1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9865 3.6688 -0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4307 -1.2381 2.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3396 -1.6521 0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4742 -2.7194 1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6568 -0.9571 2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8386 -3.4985 0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2156 -3.3970 1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3117 -3.0361 3.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1398 -4.3595 3.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6389 -4.5697 2.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5837 0.7743 0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5555 1.5130 2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1681 1.7146 3.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6492 2.5365 1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0601 -0.1299 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7711 1.1183 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9115 1.5930 1.8878 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
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 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
16 18 1 0 0 0 0
18 19 1 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
23 24 1 0 0 0 0
24 25 2 0 0 0 0
18 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
30 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 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
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
47 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
38 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
34 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
13 9 1 0 0 0 0
25 20 1 0 0 0 0
54 49 1 0 0 0 0
61 57 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
2 76 1 0 0 0 0
2 77 1 0 0 0 0
3 78 1 0 0 0 0
3 79 1 0 0 0 0
4 80 1 0 0 0 0
4 81 1 0 0 0 0
5 82 1 6 0 0 0
6 83 1 0 0 0 0
6 84 1 0 0 0 0
6 85 1 0 0 0 0
10 86 1 0 0 0 0
10 87 1 0 0 0 0
11 88 1 0 0 0 0
11 89 1 0 0 0 0
12 90 1 0 0 0 0
12 91 1 0 0 0 0
13 92 1 1 0 0 0
17 93 1 0 0 0 0
17 94 1 0 0 0 0
17 95 1 0 0 0 0
18 96 1 6 0 0 0
19 97 1 0 0 0 0
19 98 1 0 0 0 0
21 99 1 0 0 0 0
22100 1 0 0 0 0
23101 1 0 0 0 0
24102 1 0 0 0 0
25103 1 0 0 0 0
28104 1 0 0 0 0
29105 1 0 0 0 0
29106 1 0 0 0 0
33107 1 0 0 0 0
33108 1 0 0 0 0
33109 1 0 0 0 0
34110 1 6 0 0 0
37111 1 0 0 0 0
38112 1 6 0 0 0
41113 1 0 0 0 0
42114 1 0 0 0 0
42115 1 0 0 0 0
46116 1 0 0 0 0
46117 1 0 0 0 0
46118 1 0 0 0 0
47119 1 1 0 0 0
48120 1 0 0 0 0
48121 1 0 0 0 0
50122 1 0 0 0 0
51123 1 0 0 0 0
52124 1 0 0 0 0
53125 1 0 0 0 0
54126 1 0 0 0 0
58127 1 0 0 0 0
58128 1 0 0 0 0
59129 1 0 0 0 0
59130 1 0 0 0 0
60131 1 0 0 0 0
60132 1 0 0 0 0
61133 1 1 0 0 0
65134 1 0 0 0 0
65135 1 0 0 0 0
65136 1 0 0 0 0
66137 1 1 0 0 0
67138 1 0 0 0 0
67139 1 0 0 0 0
67140 1 0 0 0 0
68141 1 0 0 0 0
68142 1 0 0 0 0
69143 1 0 0 0 0
69144 1 0 0 0 0
69145 1 0 0 0 0
70146 1 6 0 0 0
71147 1 0 0 0 0
71148 1 0 0 0 0
71149 1 0 0 0 0
72150 1 0 0 0 0
72151 1 0 0 0 0
72152 1 0 0 0 0
M END
3D MOL for NP0003240 (Malevamide A)
RDKit 3D
152155 0 0 0 0 0 0 0 0999 V2000
11.9328 1.8952 0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0674 2.9419 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2226 2.9791 -1.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8374 1.7741 -2.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3847 1.3857 -2.1894 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3205 0.1152 -3.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9090 0.8740 -0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6638 -0.0019 -0.3277 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7162 1.2761 -0.2344 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7501 2.2207 -0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7352 2.3909 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8818 1.1327 1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3013 0.7621 1.0799 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7462 -0.5933 1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8734 -0.5790 2.0659 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3356 -1.8660 1.0606 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3525 -2.9465 1.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1160 -2.4015 0.5148 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7777 -1.8713 -0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5803 -2.4723 -1.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3197 -1.9671 -1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2275 -2.5672 -1.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4691 -3.6704 -2.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7447 -4.1865 -2.9212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8103 -3.5731 -2.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0770 -2.4386 1.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1345 -1.6966 2.5667 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9483 -3.3333 1.5164 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0326 -3.4186 2.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0592 -2.5944 3.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7100 -3.1242 4.3887 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2854 -1.4490 2.9390 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7059 -0.8891 4.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8051 -0.9115 1.7059 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7232 -1.0860 1.7313 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2374 -1.5300 2.7760 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4845 -0.7515 0.6330 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9622 -0.8922 0.6061 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4508 0.3943 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0137 0.9117 -0.8892 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3498 1.2292 0.9095 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8369 2.5048 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7987 2.7340 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9365 4.0383 -0.7734 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6398 1.9692 -1.3315 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5210 2.6782 -2.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7302 0.5496 -1.2938 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3599 -0.2134 -2.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1428 0.0245 -3.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2921 -0.6758 -4.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9898 -0.4640 -5.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5688 0.4604 -6.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4127 1.1582 -5.8588 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7108 0.9484 -4.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9258 -0.0091 -0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0278 -1.2955 -0.6654 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9105 0.6337 0.1502 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.0179 -0.1045 0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3718 0.6858 2.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6206 1.9800 1.9663 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1934 2.0015 0.4774 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3421 2.4222 -0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8431 1.6105 -1.2210 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9285 3.6591 -0.2773 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0438 4.0234 -1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1059 -1.6638 1.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2459 -3.1335 1.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8980 -3.7799 2.8214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0608 0.5142 1.3939 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5198 1.5456 2.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5226 0.8338 1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2319 1.1346 -0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3716 1.4602 1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8402 2.3906 1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2704 3.9573 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9972 2.7463 0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2851 3.2911 -1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5811 3.8363 -1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1776 1.9394 -3.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4401 0.8820 -1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6976 2.0951 -2.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3134 -0.0689 -3.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0990 0.1624 -3.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6188 -0.7565 -2.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2020 1.8631 -1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1892 3.2106 -0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9473 3.3153 1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7014 2.4499 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6850 1.4627 2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2405 0.3419 0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8606 1.4385 1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1816 -2.9082 0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7228 -2.6836 2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8501 -3.9107 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3616 -3.5482 0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6283 -2.0713 -1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6946 -0.7598 -0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1206 -1.1074 -0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2482 -2.1410 -1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6448 -4.1257 -3.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9425 -5.0473 -3.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8001 -3.9386 -2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8425 -3.9238 0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5704 -4.5311 2.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7764 -3.6971 3.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5581 -0.4979 4.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3042 -1.7669 4.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0115 -0.1162 4.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1258 -1.5427 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0596 -0.3877 -0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0764 -1.6229 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7101 0.9133 1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8575 3.0690 0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0779 3.1285 1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9380 3.2005 -3.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3146 2.0071 -2.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0704 3.5103 -1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9156 0.2621 -0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2911 -0.0602 -2.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4193 -1.3275 -2.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
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-12.9865 3.6688 -0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4307 -1.2381 2.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3396 -1.6521 0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4742 -2.7194 1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6568 -0.9571 2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8386 -3.4985 0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3117 -3.0361 3.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5837 0.7743 0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5555 1.5130 2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1681 1.7146 3.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6492 2.5365 1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0601 -0.1299 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7711 1.1183 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9115 1.5930 1.8878 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
4 5 1 0
5 6 1 0
5 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
18 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 2 0
50 51 1 0
51 52 2 0
52 53 1 0
53 54 2 0
47 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
38 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
34 70 1 0
70 71 1 0
70 72 1 0
13 9 1 0
25 20 1 0
54 49 1 0
61 57 1 0
1 73 1 0
1 74 1 0
1 75 1 0
2 76 1 0
2 77 1 0
3 78 1 0
3 79 1 0
4 80 1 0
4 81 1 0
5 82 1 6
6 83 1 0
6 84 1 0
6 85 1 0
10 86 1 0
10 87 1 0
11 88 1 0
11 89 1 0
12 90 1 0
12 91 1 0
13 92 1 1
17 93 1 0
17 94 1 0
17 95 1 0
18 96 1 6
19 97 1 0
19 98 1 0
21 99 1 0
22100 1 0
23101 1 0
24102 1 0
25103 1 0
28104 1 0
29105 1 0
29106 1 0
33107 1 0
33108 1 0
33109 1 0
34110 1 6
37111 1 0
38112 1 6
41113 1 0
42114 1 0
42115 1 0
46116 1 0
46117 1 0
46118 1 0
47119 1 1
48120 1 0
48121 1 0
50122 1 0
51123 1 0
52124 1 0
53125 1 0
54126 1 0
58127 1 0
58128 1 0
59129 1 0
59130 1 0
60131 1 0
60132 1 0
61133 1 1
65134 1 0
65135 1 0
65136 1 0
66137 1 1
67138 1 0
67139 1 0
67140 1 0
68141 1 0
68142 1 0
69143 1 0
69144 1 0
69145 1 0
70146 1 6
71147 1 0
71148 1 0
71149 1 0
72150 1 0
72151 1 0
72152 1 0
M END
3D SDF for NP0003240 (Malevamide A)
Mrv1652307012117073D
152155 0 0 0 0 999 V2000
11.9328 1.8952 0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0674 2.9419 0.0263 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2226 2.9791 -1.4604 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8374 1.7741 -2.2292 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3847 1.3857 -2.1894 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3205 0.1152 -3.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9090 0.8740 -0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6638 -0.0019 -0.3277 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7162 1.2761 -0.2344 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7501 2.2207 -0.6956 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7352 2.3909 0.4234 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8818 1.1327 1.2830 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3013 0.7621 1.0799 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7462 -0.5933 1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8734 -0.5790 2.0659 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3356 -1.8660 1.0606 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3525 -2.9465 1.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1160 -2.4015 0.5148 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7777 -1.8713 -0.7935 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5803 -2.4723 -1.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3197 -1.9671 -1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2275 -2.5672 -1.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4691 -3.6704 -2.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7447 -4.1865 -2.9212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8103 -3.5731 -2.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0770 -2.4386 1.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1345 -1.6966 2.5667 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9483 -3.3333 1.5164 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0326 -3.4186 2.5821 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0592 -2.5944 3.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7100 -3.1242 4.3887 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2854 -1.4490 2.9390 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7059 -0.8891 4.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8051 -0.9115 1.7059 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7232 -1.0860 1.7313 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2374 -1.5300 2.7760 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4845 -0.7515 0.6330 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9622 -0.8922 0.6061 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4508 0.3943 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0137 0.9117 -0.8892 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3498 1.2292 0.9095 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8369 2.5048 0.5055 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7987 2.7340 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9365 4.0383 -0.7734 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6398 1.9692 -1.3315 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5210 2.6782 -2.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7302 0.5496 -1.2938 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3599 -0.2134 -2.5057 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1428 0.0245 -3.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2921 -0.6758 -4.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9898 -0.4640 -5.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5688 0.4604 -6.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4127 1.1582 -5.8588 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7108 0.9484 -4.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9258 -0.0091 -0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0278 -1.2955 -0.6654 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9105 0.6337 0.1502 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.0179 -0.1045 0.8194 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3718 0.6858 2.0388 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6206 1.9800 1.9663 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1934 2.0015 0.4774 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3421 2.4222 -0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8431 1.6105 -1.2210 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9285 3.6591 -0.2773 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0438 4.0234 -1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5691 -1.6198 1.7137 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1059 -1.6638 1.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2459 -3.1335 1.6243 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8980 -3.7799 2.8214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0608 0.5142 1.3939 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5198 1.5456 2.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5226 0.8338 1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2319 1.1346 -0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3716 1.4602 1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8402 2.3906 1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2704 3.9573 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9972 2.7463 0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2851 3.2911 -1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5811 3.8363 -1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1776 1.9394 -3.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4401 0.8820 -1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6976 2.0951 -2.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3134 -0.0689 -3.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0990 0.1624 -3.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6188 -0.7565 -2.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2020 1.8631 -1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1892 3.2106 -0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9473 3.3153 1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7014 2.4499 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6850 1.4627 2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2405 0.3419 0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8606 1.4385 1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1816 -2.9082 0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7228 -2.6836 2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8501 -3.9107 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3616 -3.5482 0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6283 -2.0713 -1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6946 -0.7598 -0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1206 -1.1074 -0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2482 -2.1410 -1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6448 -4.1257 -3.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9425 -5.0473 -3.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8001 -3.9386 -2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8425 -3.9238 0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5704 -4.5311 2.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7764 -3.6971 3.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5581 -0.4979 4.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3042 -1.7669 4.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0115 -0.1162 4.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1258 -1.5427 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.0864 0.1721 3.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1897 2.8756 2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6601 1.8999 2.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.8887 3.6364 -2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5837 0.7743 0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5555 1.5130 2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1681 1.7146 3.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6492 2.5365 1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0601 -0.1299 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7711 1.1183 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9115 1.5930 1.8878 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
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 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
16 18 1 0 0 0 0
18 19 1 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
23 24 1 0 0 0 0
24 25 2 0 0 0 0
18 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
30 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 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
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
47 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
38 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
34 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
13 9 1 0 0 0 0
25 20 1 0 0 0 0
54 49 1 0 0 0 0
61 57 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
2 76 1 0 0 0 0
2 77 1 0 0 0 0
3 78 1 0 0 0 0
3 79 1 0 0 0 0
4 80 1 0 0 0 0
4 81 1 0 0 0 0
5 82 1 6 0 0 0
6 83 1 0 0 0 0
6 84 1 0 0 0 0
6 85 1 0 0 0 0
10 86 1 0 0 0 0
10 87 1 0 0 0 0
11 88 1 0 0 0 0
11 89 1 0 0 0 0
12 90 1 0 0 0 0
12 91 1 0 0 0 0
13 92 1 1 0 0 0
17 93 1 0 0 0 0
17 94 1 0 0 0 0
17 95 1 0 0 0 0
18 96 1 6 0 0 0
19 97 1 0 0 0 0
19 98 1 0 0 0 0
21 99 1 0 0 0 0
22100 1 0 0 0 0
23101 1 0 0 0 0
24102 1 0 0 0 0
25103 1 0 0 0 0
28104 1 0 0 0 0
29105 1 0 0 0 0
29106 1 0 0 0 0
33107 1 0 0 0 0
33108 1 0 0 0 0
33109 1 0 0 0 0
34110 1 6 0 0 0
37111 1 0 0 0 0
38112 1 6 0 0 0
41113 1 0 0 0 0
42114 1 0 0 0 0
42115 1 0 0 0 0
46116 1 0 0 0 0
46117 1 0 0 0 0
46118 1 0 0 0 0
47119 1 1 0 0 0
48120 1 0 0 0 0
48121 1 0 0 0 0
50122 1 0 0 0 0
51123 1 0 0 0 0
52124 1 0 0 0 0
53125 1 0 0 0 0
54126 1 0 0 0 0
58127 1 0 0 0 0
58128 1 0 0 0 0
59129 1 0 0 0 0
59130 1 0 0 0 0
60131 1 0 0 0 0
60132 1 0 0 0 0
61133 1 1 0 0 0
65134 1 0 0 0 0
65135 1 0 0 0 0
65136 1 0 0 0 0
66137 1 1 0 0 0
67138 1 0 0 0 0
67139 1 0 0 0 0
67140 1 0 0 0 0
68141 1 0 0 0 0
68142 1 0 0 0 0
69143 1 0 0 0 0
69144 1 0 0 0 0
69145 1 0 0 0 0
70146 1 6 0 0 0
71147 1 0 0 0 0
71148 1 0 0 0 0
71149 1 0 0 0 0
72150 1 0 0 0 0
72151 1 0 0 0 0
72152 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003240
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N(C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N(C(=O)[C@@]1([H])N(C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([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])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C(=O)OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H80N8O10/c1-11-13-22-37(6)51(68)61-29-20-27-40(61)52(69)59(8)42(31-38-23-16-14-17-24-38)48(65)55-34-45(64)60(9)47(35(3)4)50(67)57-46(36(5)12-2)49(66)56-33-44(63)58(7)43(32-39-25-18-15-19-26-39)53(70)62-30-21-28-41(62)54(71)72-10/h14-19,23-26,35-37,40-43,46-47H,11-13,20-22,27-34H2,1-10H3,(H,55,65)(H,56,66)(H,57,67)/t36-,37+,40-,41+,42+,43+,46-,47+/m0/s1
> <INCHI_KEY>
SBBWNCCDZGYIDQ-ZDQPJKKJSA-N
> <FORMULA>
C54H80N8O10
> <MOLECULAR_WEIGHT>
1001.28
> <EXACT_MASS>
1000.599740808
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
152
> <JCHEM_AVERAGE_POLARIZABILITY>
110.49039064186594
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl (2R)-1-[(2R)-2-{N-methyl-2-[(2S,3S)-3-methyl-2-[(2R)-3-methyl-2-{N-methyl-2-[(2R)-2-{N-methyl-1-[(2S)-1-[(2R)-2-methylhexanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]acetamido}butanamido]pentanamido]acetamido}-3-phenylpropanoyl]pyrrolidine-2-carboxylate
> <ALOGPS_LOGP>
5.02
> <JCHEM_LOGP>
3.8186671940000014
> <ALOGPS_LOGS>
-5.28
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.551510085808573
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.022442724141795
> <JCHEM_PKA_STRONGEST_BASIC>
-0.5814833594637839
> <JCHEM_POLAR_SURFACE_AREA>
215.14999999999998
> <JCHEM_REFRACTIVITY>
271.7071
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.21e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R)-1-[(2R)-2-{N-methyl-2-[(2S,3S)-3-methyl-2-[(2R)-3-methyl-2-{N-methyl-2-[(2R)-2-{N-methyl-1-[(2S)-1-[(2R)-2-methylhexanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]acetamido}butanamido]pentanamido]acetamido}-3-phenylpropanoyl]pyrrolidine-2-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003240 (Malevamide A)
RDKit 3D
152155 0 0 0 0 0 0 0 0999 V2000
11.9328 1.8952 0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0674 2.9419 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2226 2.9791 -1.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8374 1.7741 -2.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3847 1.3857 -2.1894 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3205 0.1152 -3.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9090 0.8740 -0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6638 -0.0019 -0.3277 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7162 1.2761 -0.2344 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7501 2.2207 -0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7352 2.3909 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8818 1.1327 1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3013 0.7621 1.0799 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7462 -0.5933 1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8734 -0.5790 2.0659 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3356 -1.8660 1.0606 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3525 -2.9465 1.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1160 -2.4015 0.5148 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7777 -1.8713 -0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5803 -2.4723 -1.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3197 -1.9671 -1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2275 -2.5672 -1.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4691 -3.6704 -2.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7447 -4.1865 -2.9212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8103 -3.5731 -2.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0770 -2.4386 1.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1345 -1.6966 2.5667 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9483 -3.3333 1.5164 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0326 -3.4186 2.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0592 -2.5944 3.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7100 -3.1242 4.3887 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2854 -1.4490 2.9390 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7059 -0.8891 4.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8051 -0.9115 1.7059 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7232 -1.0860 1.7313 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2374 -1.5300 2.7760 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4845 -0.7515 0.6330 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9622 -0.8922 0.6061 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4508 0.3943 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0137 0.9117 -0.8892 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3498 1.2292 0.9095 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8369 2.5048 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7987 2.7340 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9365 4.0383 -0.7734 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6398 1.9692 -1.3315 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5210 2.6782 -2.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7302 0.5496 -1.2938 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3599 -0.2134 -2.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1428 0.0245 -3.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2921 -0.6758 -4.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9898 -0.4640 -5.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5688 0.4604 -6.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4127 1.1582 -5.8588 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7108 0.9484 -4.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9258 -0.0091 -0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0278 -1.2955 -0.6654 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9105 0.6337 0.1502 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.0179 -0.1045 0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3718 0.6858 2.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6206 1.9800 1.9663 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1934 2.0015 0.4774 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3421 2.4222 -0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8431 1.6105 -1.2210 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9285 3.6591 -0.2773 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0438 4.0234 -1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5691 -1.6198 1.7137 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1059 -1.6638 1.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2459 -3.1335 1.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8980 -3.7799 2.8214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0608 0.5142 1.3939 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5198 1.5456 2.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5226 0.8338 1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2319 1.1346 -0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3716 1.4602 1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8402 2.3906 1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2704 3.9573 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9972 2.7463 0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2851 3.2911 -1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5811 3.8363 -1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1776 1.9394 -3.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4401 0.8820 -1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6976 2.0951 -2.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3134 -0.0689 -3.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0990 0.1624 -3.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6188 -0.7565 -2.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2020 1.8631 -1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1892 3.2106 -0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9473 3.3153 1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7014 2.4499 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6850 1.4627 2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2405 0.3419 0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8606 1.4385 1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1816 -2.9082 0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7228 -2.6836 2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8501 -3.9107 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3616 -3.5482 0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6283 -2.0713 -1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6946 -0.7598 -0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1206 -1.1074 -0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2482 -2.1410 -1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6448 -4.1257 -3.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9425 -5.0473 -3.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8001 -3.9386 -2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8425 -3.9238 0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5704 -4.5311 2.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7764 -3.6971 3.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5581 -0.4979 4.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3042 -1.7669 4.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0115 -0.1162 4.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1258 -1.5427 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0596 -0.3877 -0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0764 -1.6229 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7101 0.9133 1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8575 3.0690 0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0779 3.1285 1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9380 3.2005 -3.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3146 2.0071 -2.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0704 3.5103 -1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9156 0.2621 -0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2911 -0.0602 -2.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4193 -1.3275 -2.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6537 -1.4167 -3.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9036 -1.0268 -5.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0838 0.6582 -7.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0496 1.8915 -6.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7957 1.4998 -4.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8758 -0.2460 0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6178 -1.0851 1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4673 0.9450 2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0864 0.1721 3.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1897 2.8756 2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6601 1.8999 2.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3528 2.6922 0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8887 3.6364 -2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0417 5.1283 -1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9865 3.6688 -0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4307 -1.2381 2.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3396 -1.6521 0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4742 -2.7194 1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6568 -0.9571 2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8386 -3.4985 0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2156 -3.3970 1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3117 -3.0361 3.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1398 -4.3595 3.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6389 -4.5697 2.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5837 0.7743 0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5555 1.5130 2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1681 1.7146 3.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6492 2.5365 1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0601 -0.1299 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7711 1.1183 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9115 1.5930 1.8878 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
4 5 1 0
5 6 1 0
5 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
18 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 2 0
50 51 1 0
51 52 2 0
52 53 1 0
53 54 2 0
47 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
38 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
34 70 1 0
70 71 1 0
70 72 1 0
13 9 1 0
25 20 1 0
54 49 1 0
61 57 1 0
1 73 1 0
1 74 1 0
1 75 1 0
2 76 1 0
2 77 1 0
3 78 1 0
3 79 1 0
4 80 1 0
4 81 1 0
5 82 1 6
6 83 1 0
6 84 1 0
6 85 1 0
10 86 1 0
10 87 1 0
11 88 1 0
11 89 1 0
12 90 1 0
12 91 1 0
13 92 1 1
17 93 1 0
17 94 1 0
17 95 1 0
18 96 1 6
19 97 1 0
19 98 1 0
21 99 1 0
22100 1 0
23101 1 0
24102 1 0
25103 1 0
28104 1 0
29105 1 0
29106 1 0
33107 1 0
33108 1 0
33109 1 0
34110 1 6
37111 1 0
38112 1 6
41113 1 0
42114 1 0
42115 1 0
46116 1 0
46117 1 0
46118 1 0
47119 1 1
48120 1 0
48121 1 0
50122 1 0
51123 1 0
52124 1 0
53125 1 0
54126 1 0
58127 1 0
58128 1 0
59129 1 0
59130 1 0
60131 1 0
60132 1 0
61133 1 1
65134 1 0
65135 1 0
65136 1 0
66137 1 1
67138 1 0
67139 1 0
67140 1 0
68141 1 0
68142 1 0
69143 1 0
69144 1 0
69145 1 0
70146 1 6
71147 1 0
71148 1 0
71149 1 0
72150 1 0
72151 1 0
72152 1 0
M END
PDB for NP0003240 (Malevamide 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 11.933 1.895 0.676 0.00 0.00 C+0 HETATM 2 C UNK 0 11.067 2.942 0.026 0.00 0.00 C+0 HETATM 3 C UNK 0 11.223 2.979 -1.460 0.00 0.00 C+0 HETATM 4 C UNK 0 10.837 1.774 -2.229 0.00 0.00 C+0 HETATM 5 C UNK 0 9.385 1.386 -2.189 0.00 0.00 C+0 HETATM 6 C UNK 0 9.320 0.115 -3.096 0.00 0.00 C+0 HETATM 7 C UNK 0 8.909 0.874 -0.880 0.00 0.00 C+0 HETATM 8 O UNK 0 9.664 -0.002 -0.328 0.00 0.00 O+0 HETATM 9 N UNK 0 7.716 1.276 -0.234 0.00 0.00 N+0 HETATM 10 C UNK 0 6.750 2.221 -0.696 0.00 0.00 C+0 HETATM 11 C UNK 0 5.735 2.391 0.423 0.00 0.00 C+0 HETATM 12 C UNK 0 5.882 1.133 1.283 0.00 0.00 C+0 HETATM 13 C UNK 0 7.301 0.762 1.080 0.00 0.00 C+0 HETATM 14 C UNK 0 7.746 -0.593 1.346 0.00 0.00 C+0 HETATM 15 O UNK 0 8.873 -0.579 2.066 0.00 0.00 O+0 HETATM 16 N UNK 0 7.336 -1.866 1.061 0.00 0.00 N+0 HETATM 17 C UNK 0 8.352 -2.946 1.505 0.00 0.00 C+0 HETATM 18 C UNK 0 6.116 -2.401 0.515 0.00 0.00 C+0 HETATM 19 C UNK 0 5.778 -1.871 -0.794 0.00 0.00 C+0 HETATM 20 C UNK 0 4.580 -2.472 -1.467 0.00 0.00 C+0 HETATM 21 C UNK 0 3.320 -1.967 -1.300 0.00 0.00 C+0 HETATM 22 C UNK 0 2.228 -2.567 -1.946 0.00 0.00 C+0 HETATM 23 C UNK 0 2.469 -3.670 -2.746 0.00 0.00 C+0 HETATM 24 C UNK 0 3.745 -4.186 -2.921 0.00 0.00 C+0 HETATM 25 C UNK 0 4.810 -3.573 -2.268 0.00 0.00 C+0 HETATM 26 C UNK 0 5.077 -2.439 1.553 0.00 0.00 C+0 HETATM 27 O UNK 0 5.135 -1.697 2.567 0.00 0.00 O+0 HETATM 28 N UNK 0 3.948 -3.333 1.516 0.00 0.00 N+0 HETATM 29 C UNK 0 3.033 -3.419 2.582 0.00 0.00 C+0 HETATM 30 C UNK 0 2.059 -2.594 3.135 0.00 0.00 C+0 HETATM 31 O UNK 0 1.710 -3.124 4.389 0.00 0.00 O+0 HETATM 32 N UNK 0 1.285 -1.449 2.939 0.00 0.00 N+0 HETATM 33 C UNK 0 0.706 -0.889 4.198 0.00 0.00 C+0 HETATM 34 C UNK 0 0.805 -0.912 1.706 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.723 -1.086 1.731 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.237 -1.530 2.776 0.00 0.00 O+0 HETATM 37 N UNK 0 -1.484 -0.752 0.633 0.00 0.00 N+0 HETATM 38 C UNK 0 -2.962 -0.892 0.606 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.451 0.394 0.229 0.00 0.00 C+0 HETATM 40 O UNK 0 -3.014 0.912 -0.889 0.00 0.00 O+0 HETATM 41 N UNK 0 -4.350 1.229 0.910 0.00 0.00 N+0 HETATM 42 C UNK 0 -4.837 2.505 0.505 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.799 2.734 -0.527 0.00 0.00 C+0 HETATM 44 O UNK 0 -5.936 4.038 -0.773 0.00 0.00 O+0 HETATM 45 N UNK 0 -6.640 1.969 -1.331 0.00 0.00 N+0 HETATM 46 C UNK 0 -7.521 2.678 -2.284 0.00 0.00 C+0 HETATM 47 C UNK 0 -6.730 0.550 -1.294 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.360 -0.213 -2.506 0.00 0.00 C+0 HETATM 49 C UNK 0 -7.143 0.025 -3.746 0.00 0.00 C+0 HETATM 50 C UNK 0 -8.292 -0.676 -4.005 0.00 0.00 C+0 HETATM 51 C UNK 0 -8.990 -0.464 -5.170 0.00 0.00 C+0 HETATM 52 C UNK 0 -8.569 0.460 -6.126 0.00 0.00 C+0 HETATM 53 C UNK 0 -7.413 1.158 -5.859 0.00 0.00 C+0 HETATM 54 C UNK 0 -6.711 0.948 -4.695 0.00 0.00 C+0 HETATM 55 C UNK 0 -7.926 -0.009 -0.578 0.00 0.00 C+0 HETATM 56 O UNK 0 -8.028 -1.296 -0.665 0.00 0.00 O+0 HETATM 57 N UNK 0 -8.911 0.634 0.150 0.00 0.00 N+0 HETATM 58 C UNK 0 -10.018 -0.105 0.819 0.00 0.00 C+0 HETATM 59 C UNK 0 -10.372 0.686 2.039 0.00 0.00 C+0 HETATM 60 C UNK 0 -9.621 1.980 1.966 0.00 0.00 C+0 HETATM 61 C UNK 0 -9.193 2.002 0.477 0.00 0.00 C+0 HETATM 62 C UNK 0 -10.342 2.422 -0.358 0.00 0.00 C+0 HETATM 63 O UNK 0 -10.843 1.611 -1.221 0.00 0.00 O+0 HETATM 64 O UNK 0 -10.928 3.659 -0.277 0.00 0.00 O+0 HETATM 65 C UNK 0 -12.044 4.023 -1.106 0.00 0.00 C+0 HETATM 66 C UNK 0 -3.569 -1.620 1.714 0.00 0.00 C+0 HETATM 67 C UNK 0 -5.106 -1.664 1.519 0.00 0.00 C+0 HETATM 68 C UNK 0 -3.246 -3.134 1.624 0.00 0.00 C+0 HETATM 69 C UNK 0 -3.898 -3.780 2.821 0.00 0.00 C+0 HETATM 70 C UNK 0 1.061 0.514 1.394 0.00 0.00 C+0 HETATM 71 C UNK 0 0.520 1.546 2.322 0.00 0.00 C+0 HETATM 72 C UNK 0 2.523 0.834 1.199 0.00 0.00 C+0 HETATM 73 H UNK 0 12.232 1.135 -0.054 0.00 0.00 H+0 HETATM 74 H UNK 0 11.372 1.460 1.534 0.00 0.00 H+0 HETATM 75 H UNK 0 12.840 2.391 1.098 0.00 0.00 H+0 HETATM 76 H UNK 0 11.270 3.957 0.445 0.00 0.00 H+0 HETATM 77 H UNK 0 9.997 2.746 0.321 0.00 0.00 H+0 HETATM 78 H UNK 0 12.285 3.291 -1.685 0.00 0.00 H+0 HETATM 79 H UNK 0 10.581 3.836 -1.833 0.00 0.00 H+0 HETATM 80 H UNK 0 11.178 1.939 -3.297 0.00 0.00 H+0 HETATM 81 H UNK 0 11.440 0.882 -1.879 0.00 0.00 H+0 HETATM 82 H UNK 0 8.698 2.095 -2.648 0.00 0.00 H+0 HETATM 83 H UNK 0 8.313 -0.069 -3.462 0.00 0.00 H+0 HETATM 84 H UNK 0 10.099 0.162 -3.870 0.00 0.00 H+0 HETATM 85 H UNK 0 9.619 -0.757 -2.434 0.00 0.00 H+0 HETATM 86 H UNK 0 6.202 1.863 -1.581 0.00 0.00 H+0 HETATM 87 H UNK 0 7.189 3.211 -0.981 0.00 0.00 H+0 HETATM 88 H UNK 0 5.947 3.315 1.002 0.00 0.00 H+0 HETATM 89 H UNK 0 4.701 2.450 0.043 0.00 0.00 H+0 HETATM 90 H UNK 0 5.685 1.463 2.337 0.00 0.00 H+0 HETATM 91 H UNK 0 5.240 0.342 0.963 0.00 0.00 H+0 HETATM 92 H UNK 0 7.861 1.438 1.850 0.00 0.00 H+0 HETATM 93 H UNK 0 9.182 -2.908 0.771 0.00 0.00 H+0 HETATM 94 H UNK 0 8.723 -2.684 2.489 0.00 0.00 H+0 HETATM 95 H UNK 0 7.850 -3.911 1.397 0.00 0.00 H+0 HETATM 96 H UNK 0 6.362 -3.548 0.418 0.00 0.00 H+0 HETATM 97 H UNK 0 6.628 -2.071 -1.553 0.00 0.00 H+0 HETATM 98 H UNK 0 5.695 -0.760 -0.881 0.00 0.00 H+0 HETATM 99 H UNK 0 3.121 -1.107 -0.682 0.00 0.00 H+0 HETATM 100 H UNK 0 1.248 -2.141 -1.788 0.00 0.00 H+0 HETATM 101 H UNK 0 1.645 -4.126 -3.235 0.00 0.00 H+0 HETATM 102 H UNK 0 3.942 -5.047 -3.544 0.00 0.00 H+0 HETATM 103 H UNK 0 5.800 -3.939 -2.377 0.00 0.00 H+0 HETATM 104 H UNK 0 3.842 -3.924 0.670 0.00 0.00 H+0 HETATM 105 H UNK 0 2.570 -4.531 2.537 0.00 0.00 H+0 HETATM 106 H UNK 0 3.776 -3.697 3.488 0.00 0.00 H+0 HETATM 107 H UNK 0 1.558 -0.498 4.796 0.00 0.00 H+0 HETATM 108 H UNK 0 0.304 -1.767 4.799 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.012 -0.116 4.054 0.00 0.00 H+0 HETATM 110 H UNK 0 1.126 -1.543 0.854 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.060 -0.388 -0.236 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.076 -1.623 -0.311 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.710 0.913 1.867 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.857 3.069 0.185 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.078 3.128 1.439 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.938 3.200 -3.040 0.00 0.00 H+0 HETATM 117 H UNK 0 -8.315 2.007 -2.630 0.00 0.00 H+0 HETATM 118 H UNK 0 -8.070 3.510 -1.737 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.916 0.262 -0.523 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.291 -0.060 -2.806 0.00 0.00 H+0 HETATM 121 H UNK 0 -6.419 -1.327 -2.318 0.00 0.00 H+0 HETATM 122 H UNK 0 -8.654 -1.417 -3.274 0.00 0.00 H+0 HETATM 123 H UNK 0 -9.904 -1.027 -5.375 0.00 0.00 H+0 HETATM 124 H UNK 0 -9.084 0.658 -7.043 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.050 1.892 -6.585 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.796 1.500 -4.475 0.00 0.00 H+0 HETATM 127 H UNK 0 -10.876 -0.246 0.164 0.00 0.00 H+0 HETATM 128 H UNK 0 -9.618 -1.085 1.182 0.00 0.00 H+0 HETATM 129 H UNK 0 -11.467 0.945 2.102 0.00 0.00 H+0 HETATM 130 H UNK 0 -10.086 0.172 3.007 0.00 0.00 H+0 HETATM 131 H UNK 0 -10.190 2.876 2.230 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.660 1.900 2.544 0.00 0.00 H+0 HETATM 133 H UNK 0 -8.353 2.692 0.463 0.00 0.00 H+0 HETATM 134 H UNK 0 -11.889 3.636 -2.146 0.00 0.00 H+0 HETATM 135 H UNK 0 -12.042 5.128 -1.166 0.00 0.00 H+0 HETATM 136 H UNK 0 -12.986 3.669 -0.649 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.431 -1.238 2.714 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.340 -1.652 0.445 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.474 -2.719 1.833 0.00 0.00 H+0 HETATM 140 H UNK 0 -5.657 -0.957 2.115 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.839 -3.498 0.734 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.216 -3.397 1.568 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.312 -3.036 3.541 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.140 -4.359 3.426 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.639 -4.570 2.535 0.00 0.00 H+0 HETATM 146 H UNK 0 0.584 0.774 0.379 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.556 1.513 2.526 0.00 0.00 H+0 HETATM 148 H UNK 0 1.168 1.715 3.214 0.00 0.00 H+0 HETATM 149 H UNK 0 0.649 2.537 1.753 0.00 0.00 H+0 HETATM 150 H UNK 0 3.060 -0.130 1.495 0.00 0.00 H+0 HETATM 151 H UNK 0 2.771 1.118 0.154 0.00 0.00 H+0 HETATM 152 H UNK 0 2.912 1.593 1.888 0.00 0.00 H+0 CONECT 1 2 73 74 75 CONECT 2 1 3 76 77 CONECT 3 2 4 78 79 CONECT 4 3 5 80 81 CONECT 5 4 6 7 82 CONECT 6 5 83 84 85 CONECT 7 5 8 9 CONECT 8 7 CONECT 9 7 10 13 CONECT 10 9 11 86 87 CONECT 11 10 12 88 89 CONECT 12 11 13 90 91 CONECT 13 12 14 9 92 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 18 CONECT 17 16 93 94 95 CONECT 18 16 19 26 96 CONECT 19 18 20 97 98 CONECT 20 19 21 25 CONECT 21 20 22 99 CONECT 22 21 23 100 CONECT 23 22 24 101 CONECT 24 23 25 102 CONECT 25 24 20 103 CONECT 26 18 27 28 CONECT 27 26 CONECT 28 26 29 104 CONECT 29 28 30 105 106 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 34 CONECT 33 32 107 108 109 CONECT 34 32 35 70 110 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 111 CONECT 38 37 39 66 112 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 113 CONECT 42 41 43 114 115 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 47 CONECT 46 45 116 117 118 CONECT 47 45 48 55 119 CONECT 48 47 49 120 121 CONECT 49 48 50 54 CONECT 50 49 51 122 CONECT 51 50 52 123 CONECT 52 51 53 124 CONECT 53 52 54 125 CONECT 54 53 49 126 CONECT 55 47 56 57 CONECT 56 55 CONECT 57 55 58 61 CONECT 58 57 59 127 128 CONECT 59 58 60 129 130 CONECT 60 59 61 131 132 CONECT 61 60 62 57 133 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 CONECT 65 64 134 135 136 CONECT 66 38 67 68 137 CONECT 67 66 138 139 140 CONECT 68 66 69 141 142 CONECT 69 68 143 144 145 CONECT 70 34 71 72 146 CONECT 71 70 147 148 149 CONECT 72 70 150 151 152 CONECT 73 1 CONECT 74 1 CONECT 75 1 CONECT 76 2 CONECT 77 2 CONECT 78 3 CONECT 79 3 CONECT 80 4 CONECT 81 4 CONECT 82 5 CONECT 83 6 CONECT 84 6 CONECT 85 6 CONECT 86 10 CONECT 87 10 CONECT 88 11 CONECT 89 11 CONECT 90 12 CONECT 91 12 CONECT 92 13 CONECT 93 17 CONECT 94 17 CONECT 95 17 CONECT 96 18 CONECT 97 19 CONECT 98 19 CONECT 99 21 CONECT 100 22 CONECT 101 23 CONECT 102 24 CONECT 103 25 CONECT 104 28 CONECT 105 29 CONECT 106 29 CONECT 107 33 CONECT 108 33 CONECT 109 33 CONECT 110 34 CONECT 111 37 CONECT 112 38 CONECT 113 41 CONECT 114 42 CONECT 115 42 CONECT 116 46 CONECT 117 46 CONECT 118 46 CONECT 119 47 CONECT 120 48 CONECT 121 48 CONECT 122 50 CONECT 123 51 CONECT 124 52 CONECT 125 53 CONECT 126 54 CONECT 127 58 CONECT 128 58 CONECT 129 59 CONECT 130 59 CONECT 131 60 CONECT 132 60 CONECT 133 61 CONECT 134 65 CONECT 135 65 CONECT 136 65 CONECT 137 66 CONECT 138 67 CONECT 139 67 CONECT 140 67 CONECT 141 68 CONECT 142 68 CONECT 143 69 CONECT 144 69 CONECT 145 69 CONECT 146 70 CONECT 147 71 CONECT 148 71 CONECT 149 71 CONECT 150 72 CONECT 151 72 CONECT 152 72 MASTER 0 0 0 0 0 0 0 0 152 0 310 0 END SMILES for NP0003240 (Malevamide A)[H]N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N(C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N(C(=O)[C@@]1([H])N(C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([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])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C(=O)OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0003240 (Malevamide A)InChI=1S/C54H80N8O10/c1-11-13-22-37(6)51(68)61-29-20-27-40(61)52(69)59(8)42(31-38-23-16-14-17-24-38)48(65)55-34-45(64)60(9)47(35(3)4)50(67)57-46(36(5)12-2)49(66)56-33-44(63)58(7)43(32-39-25-18-15-19-26-39)53(70)62-30-21-28-41(62)54(71)72-10/h14-19,23-26,35-37,40-43,46-47H,11-13,20-22,27-34H2,1-10H3,(H,55,65)(H,56,66)(H,57,67)/t36-,37+,40-,41+,42+,43+,46-,47+/m0/s1 3D Structure for NP0003240 (Malevamide A) | 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| Synonyms |
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| Chemical Formula | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | methyl (2R)-1-[(2R)-2-{N-methyl-2-[(2S,3S)-3-methyl-2-[(2R)-3-methyl-2-{N-methyl-2-[(2R)-2-{N-methyl-1-[(2S)-1-[(2R)-2-methylhexanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]acetamido}butanamido]pentanamido]acetamido}-3-phenylpropanoyl]pyrrolidine-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | methyl (2R)-1-[(2R)-2-{N-methyl-2-[(2S,3S)-3-methyl-2-[(2R)-3-methyl-2-{N-methyl-2-[(2R)-2-{N-methyl-1-[(2S)-1-[(2R)-2-methylhexanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]acetamido}butanamido]pentanamido]acetamido}-3-phenylpropanoyl]pyrrolidine-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCC(C)C(=O)N1CCC[C@H]1C(=O)N(C)C(CC1=CC=CC=C1)C(=O)NCC(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N(C)C(CC1=CC=CC=C1)C(=O)N1CCC[C@@H]1C(=O)OC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H80N8O10/c1-11-13-22-37(6)51(68)61-29-20-27-40(61)52(69)59(8)42(31-38-23-16-14-17-24-38)48(65)55-34-45(64)60(9)47(35(3)4)50(67)57-46(36(5)12-2)49(66)56-33-44(63)58(7)43(32-39-25-18-15-19-26-39)53(70)62-30-21-28-41(62)54(71)72-10/h14-19,23-26,35-37,40-43,46-47H,11-13,20-22,27-34H2,1-10H3,(H,55,65)(H,56,66)(H,57,67)/t36-,37?,40-,41+,42?,43?,46-,47+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SBBWNCCDZGYIDQ-ZDQPJKKJSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligopeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteromonocyclic 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 | NPA002853 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 24686864 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 44583745 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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