Showing NP-Card for Symplostatin 2 (NP0001618)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-09-23 01:58:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-08-10 02:55:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0001618 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Symplostatin 2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S,3S)-N-[(1S)-1-{[(2S,5S,8S,15Z,18S)-2-benzyl-15-ethylidene-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-C-hydroxycarbonimidoyl}-3-methanesulfinylpropyl]-2-[(1-hydroxybutylidene)amino]-3-methylpentanimidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Symplostatin 2 is found in Symploca hydnoides. Symplostatin 2 was first documented in 1999 (PMID: 10217737). Based on a literature review very few articles have been published on (2S,3S)-N-[(1S)-1-{[(2S,5S,8S,15Z,18S)-2-benzyl-15-ethylidene-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-C-hydroxycarbonimidoyl}-3-methanesulfinylpropyl]-2-[(1-hydroxybutylidene)amino]-3-methylpentanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0001618 (Symplostatin 2)
Mrv1652307012117043D
148151 0 0 0 0 999 V2000
-1.7004 0.1052 -5.8926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5176 -1.1853 -5.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2278 -1.2539 -3.8777 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0950 -0.0313 -3.1703 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0410 0.4152 -2.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2554 0.4637 -1.0784 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3162 0.8550 -2.7213 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2921 -0.1157 -2.4024 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1974 -0.2341 -1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2485 0.6155 -0.4421 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1732 -1.3666 -1.2389 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5988 -2.6476 -1.7233 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5605 -3.7980 -1.5980 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9761 -4.0691 0.1056 S 0 0 1 0 0 4 0 0 0 0 0 0
3.4498 -4.4684 1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0162 -5.1665 0.2857 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8437 -1.4081 0.0329 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1914 -1.0652 0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7977 -0.6965 -0.8509 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9492 -1.0876 1.4861 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3625 -0.7287 1.1361 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6492 0.5448 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7217 1.3614 0.3929 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0448 0.8891 0.2240 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1437 2.3107 -0.3012 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6666 3.2847 0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5052 -0.1813 2.5784 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0288 -0.4836 2.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2106 -0.5933 3.8790 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6823 -0.5356 3.8996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4921 2.2100 -1.9834 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8415 2.7947 -2.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9455 2.2082 -0.7091 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1387 3.1322 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5702 3.8349 0.8958 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2726 3.4476 -0.4445 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2609 4.8245 -1.0796 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7516 5.9120 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6223 5.1296 -1.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0201 3.3957 0.7903 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5603 2.2767 1.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1084 2.0071 2.6316 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6020 1.3368 0.9624 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7711 1.9607 0.2936 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5982 2.8787 1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3234 4.2179 1.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1409 5.0631 1.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2413 4.6191 2.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0582 5.5027 3.2509 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5233 3.2699 2.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7126 2.4160 1.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0014 0.4936 2.1029 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2426 1.2759 3.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1217 -0.8918 2.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3162 -1.4782 3.0186 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9503 -1.8688 1.4434 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3176 -2.9632 2.4714 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1285 -4.0445 1.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5151 -5.1656 1.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2743 -6.2156 1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6515 -6.1967 1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2332 -5.0490 1.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4973 -3.9915 2.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4556 -2.4633 0.2355 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1810 -2.8999 -0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3972 -3.7783 0.3095 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6061 -2.1583 -1.3382 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7779 -1.7971 -2.1959 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7922 -2.9460 -2.0580 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5481 -2.6015 -0.7927 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1375 -1.3577 -1.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6045 -2.9576 -2.0073 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1111 -2.5996 -3.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5306 -3.4827 -3.9778 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3480 -0.0596 -6.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2098 0.8775 -5.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6222 -2.1062 -5.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9595 0.6231 -3.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4640 1.1432 -3.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3324 -0.9280 -3.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9857 -1.0863 -1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6298 -2.9201 -1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3851 -2.5501 -2.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0302 -4.7047 -1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4469 -3.6708 -2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2747 -5.5637 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6192 -3.9436 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5956 -4.1311 2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2251 -1.7424 0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9985 -2.1261 1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1228 -1.4023 1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4266 0.2384 -0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7542 0.7132 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1759 2.5631 -0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5013 2.3671 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2858 4.1883 0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7971 2.8020 1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5922 3.5375 0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6459 0.8934 2.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8856 -1.5676 2.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8767 -0.1405 4.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3297 0.0004 2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8145 -1.6067 4.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8351 0.0741 4.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0732 -0.4189 4.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0589 -1.5643 3.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1571 0.1829 3.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7738 2.8706 -2.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3082 3.2091 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7804 3.7014 -2.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4885 2.0980 -2.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6151 2.6886 -1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5747 4.7571 -1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2640 6.0364 0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3559 5.9257 -0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9721 6.8822 -0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1968 4.1856 -1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5589 5.5147 -2.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1487 5.9020 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1679 4.3414 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0850 0.7284 0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4278 1.0968 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4187 2.3871 -0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4537 4.6258 0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8764 6.1216 1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8116 6.4741 3.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3890 2.8993 3.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9984 1.3762 1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5005 0.9613 4.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2364 2.3540 3.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2252 1.0527 3.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9779 -1.3959 1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3423 -3.3052 2.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8052 -2.3862 3.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4430 -5.1977 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7795 -7.1010 0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2468 -7.0301 0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3255 -5.0315 1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0279 -3.1347 2.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2171 -1.2418 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5755 -1.5671 -3.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2253 -0.8500 -1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2332 -3.8962 -1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4429 -2.9191 -2.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3169 -3.2852 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8835 -1.4569 -1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2310 -3.8307 -1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
14 13 1 6 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
11 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
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27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
7 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
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36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
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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
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 2 0 0 0 0
43 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
56 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
67 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 3 1 0 0 0 0
51 45 1 0 0 0 0
63 58 1 0 0 0 0
70 64 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
2 78 1 0 0 0 0
4 79 1 0 0 0 0
7 80 1 6 0 0 0
8 81 1 0 0 0 0
11 82 1 6 0 0 0
12 83 1 0 0 0 0
12 84 1 0 0 0 0
13 85 1 0 0 0 0
13 86 1 0 0 0 0
15 87 1 0 0 0 0
15 88 1 0 0 0 0
15 89 1 0 0 0 0
17 90 1 0 0 0 0
20 91 1 1 0 0 0
21 92 1 0 0 0 0
24 93 1 0 0 0 0
24 94 1 0 0 0 0
25 95 1 0 0 0 0
25 96 1 0 0 0 0
26 97 1 0 0 0 0
26 98 1 0 0 0 0
26 99 1 0 0 0 0
27100 1 6 0 0 0
28101 1 0 0 0 0
28102 1 0 0 0 0
28103 1 0 0 0 0
29104 1 0 0 0 0
29105 1 0 0 0 0
30106 1 0 0 0 0
30107 1 0 0 0 0
30108 1 0 0 0 0
31109 1 6 0 0 0
32110 1 0 0 0 0
32111 1 0 0 0 0
32112 1 0 0 0 0
36113 1 6 0 0 0
37114 1 6 0 0 0
38115 1 0 0 0 0
38116 1 0 0 0 0
38117 1 0 0 0 0
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39119 1 0 0 0 0
39120 1 0 0 0 0
40121 1 0 0 0 0
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47126 1 0 0 0 0
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50128 1 0 0 0 0
51129 1 0 0 0 0
53130 1 0 0 0 0
53131 1 0 0 0 0
53132 1 0 0 0 0
56133 1 6 0 0 0
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60137 1 0 0 0 0
61138 1 0 0 0 0
62139 1 0 0 0 0
63140 1 0 0 0 0
67141 1 1 0 0 0
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69144 1 0 0 0 0
69145 1 0 0 0 0
70146 1 1 0 0 0
71147 1 0 0 0 0
72148 1 0 0 0 0
M END
3D MOL for NP0001618 (Symplostatin 2)
RDKit 3D
148151 0 0 0 0 0 0 0 0999 V2000
-1.7004 0.1052 -5.8926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5176 -1.1853 -5.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2278 -1.2539 -3.8777 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0950 -0.0313 -3.1703 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0410 0.4152 -2.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2554 0.4637 -1.0784 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3162 0.8550 -2.7213 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2921 -0.1157 -2.4024 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1974 -0.2341 -1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2485 0.6155 -0.4421 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1732 -1.3666 -1.2389 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5988 -2.6476 -1.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5605 -3.7980 -1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9761 -4.0691 0.1056 S 0 0 0 0 0 4 0 0 0 0 0 0
3.4498 -4.4684 1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0162 -5.1665 0.2857 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8437 -1.4081 0.0329 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1914 -1.0652 0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7977 -0.6965 -0.8509 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9492 -1.0876 1.4861 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3625 -0.7287 1.1361 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6492 0.5448 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7217 1.3614 0.3929 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0448 0.8891 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1437 2.3107 -0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6666 3.2847 0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5052 -0.1813 2.5784 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0288 -0.4836 2.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2106 -0.5933 3.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6823 -0.5356 3.8996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4921 2.2100 -1.9834 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8415 2.7947 -2.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9455 2.2082 -0.7091 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1387 3.1322 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5702 3.8349 0.8958 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2726 3.4476 -0.4445 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2609 4.8245 -1.0796 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7516 5.9120 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6223 5.1296 -1.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0201 3.3957 0.7903 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5603 2.2767 1.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1084 2.0071 2.6316 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6020 1.3368 0.9624 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7711 1.9607 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5982 2.8787 1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3234 4.2179 1.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1409 5.0631 1.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2413 4.6191 2.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0582 5.5027 3.2509 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5233 3.2699 2.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7126 2.4160 1.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0014 0.4936 2.1029 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2426 1.2759 3.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1217 -0.8918 2.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3162 -1.4782 3.0186 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9503 -1.8688 1.4434 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3176 -2.9632 2.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1285 -4.0445 1.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5151 -5.1656 1.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2743 -6.2156 1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6515 -6.1967 1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2332 -5.0490 1.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4973 -3.9915 2.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1810 -2.8999 -0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5306 -3.4827 -3.9778 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3480 -0.0596 -6.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9595 0.6231 -3.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4640 1.1432 -3.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3324 -0.9280 -3.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9857 -1.0863 -1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6298 -2.9201 -1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3851 -2.5501 -2.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0302 -4.7047 -1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4469 -3.6708 -2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2747 -5.5637 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6192 -3.9436 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5956 -4.1311 2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2251 -1.7424 0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9985 -2.1261 1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1228 -1.4023 1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4266 0.2384 -0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7542 0.7132 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1759 2.5631 -0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5013 2.3671 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2858 4.1883 0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7971 2.8020 1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5922 3.5375 0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6459 0.8934 2.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8856 -1.5676 2.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8767 -0.1405 4.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3297 0.0004 2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8145 -1.6067 4.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8351 0.0741 4.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0732 -0.4189 4.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0589 -1.5643 3.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1571 0.1829 3.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7738 2.8706 -2.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3082 3.2091 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7804 3.7014 -2.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4885 2.0980 -2.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6151 2.6886 -1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5747 4.7571 -1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2640 6.0364 0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3559 5.9257 -0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9721 6.8822 -0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5005 0.9613 4.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2252 1.0527 3.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9779 -1.3959 1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3423 -3.3052 2.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8052 -2.3862 3.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4430 -5.1977 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2310 -3.8307 -1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
14 13 1 6
14 15 1 0
14 16 2 0
11 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
20 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
7 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
37 39 1 0
36 40 1 0
40 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
44 45 1 0
45 46 2 0
46 47 1 0
47 48 2 0
48 49 1 0
48 50 1 0
50 51 2 0
43 52 1 0
52 53 1 0
52 54 1 0
54 55 2 0
54 56 1 0
56 57 1 0
57 58 1 0
58 59 2 0
59 60 1 0
60 61 2 0
61 62 1 0
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56 64 1 0
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65 67 1 0
67 68 1 0
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73 74 2 0
73 3 1 0
51 45 1 0
63 58 1 0
70 64 1 0
1 75 1 0
1 76 1 0
1 77 1 0
2 78 1 0
4 79 1 0
7 80 1 6
8 81 1 0
11 82 1 6
12 83 1 0
12 84 1 0
13 85 1 0
13 86 1 0
15 87 1 0
15 88 1 0
15 89 1 0
17 90 1 0
20 91 1 1
21 92 1 0
24 93 1 0
24 94 1 0
25 95 1 0
25 96 1 0
26 97 1 0
26 98 1 0
26 99 1 0
27100 1 6
28101 1 0
28102 1 0
28103 1 0
29104 1 0
29105 1 0
30106 1 0
30107 1 0
30108 1 0
31109 1 6
32110 1 0
32111 1 0
32112 1 0
36113 1 6
37114 1 6
38115 1 0
38116 1 0
38117 1 0
39118 1 0
39119 1 0
39120 1 0
40121 1 0
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44123 1 0
44124 1 0
46125 1 0
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49127 1 0
50128 1 0
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53132 1 0
56133 1 6
57134 1 0
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59136 1 0
60137 1 0
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62139 1 0
63140 1 0
67141 1 1
68142 1 0
68143 1 0
69144 1 0
69145 1 0
70146 1 1
71147 1 0
72148 1 0
M END
3D SDF for NP0001618 (Symplostatin 2)
Mrv1652307012117043D
148151 0 0 0 0 999 V2000
-1.7004 0.1052 -5.8926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5176 -1.1853 -5.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2278 -1.2539 -3.8777 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0950 -0.0313 -3.1703 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0410 0.4152 -2.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2554 0.4637 -1.0784 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3162 0.8550 -2.7213 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2921 -0.1157 -2.4024 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1974 -0.2341 -1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2485 0.6155 -0.4421 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1732 -1.3666 -1.2389 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5988 -2.6476 -1.7233 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5605 -3.7980 -1.5980 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9761 -4.0691 0.1056 S 0 0 1 0 0 4 0 0 0 0 0 0
3.4498 -4.4684 1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0162 -5.1665 0.2857 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8437 -1.4081 0.0329 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1914 -1.0652 0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7977 -0.6965 -0.8509 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9492 -1.0876 1.4861 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3625 -0.7287 1.1361 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6492 0.5448 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7217 1.3614 0.3929 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0448 0.8891 0.2240 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1437 2.3107 -0.3012 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6666 3.2847 0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5052 -0.1813 2.5784 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0288 -0.4836 2.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2106 -0.5933 3.8790 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6823 -0.5356 3.8996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4921 2.2100 -1.9834 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8415 2.7947 -2.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9455 2.2082 -0.7091 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1387 3.1322 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5702 3.8349 0.8958 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2726 3.4476 -0.4445 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2609 4.8245 -1.0796 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7516 5.9120 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6223 5.1296 -1.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0201 3.3957 0.7903 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5603 2.2767 1.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1084 2.0071 2.6316 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6020 1.3368 0.9624 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7711 1.9607 0.2936 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5982 2.8787 1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3234 4.2179 1.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1409 5.0631 1.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2413 4.6191 2.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0582 5.5027 3.2509 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5233 3.2699 2.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7126 2.4160 1.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0014 0.4936 2.1029 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2426 1.2759 3.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1217 -0.8918 2.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3162 -1.4782 3.0186 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9503 -1.8688 1.4434 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3176 -2.9632 2.4714 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1285 -4.0445 1.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5151 -5.1656 1.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2743 -6.2156 1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6515 -6.1967 1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2332 -5.0490 1.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4973 -3.9915 2.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4556 -2.4633 0.2355 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1810 -2.8999 -0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3972 -3.7783 0.3095 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6061 -2.1583 -1.3382 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7779 -1.7971 -2.1959 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7922 -2.9460 -2.0580 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5481 -2.6015 -0.7927 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1375 -1.3577 -1.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6045 -2.9576 -2.0073 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1111 -2.5996 -3.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5306 -3.4827 -3.9778 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3480 -0.0596 -6.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2098 0.8775 -5.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7111 0.4377 -6.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6222 -2.1062 -5.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4640 1.1432 -3.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3324 -0.9280 -3.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9857 -1.0863 -1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3851 -2.5501 -2.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0302 -4.7047 -1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6192 -3.9436 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5956 -4.1311 2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2251 -1.7424 0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9985 -2.1261 1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1228 -1.4023 1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4266 0.2384 -0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7542 0.7132 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1759 2.5631 -0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5013 2.3671 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2858 4.1883 0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7971 2.8020 1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5922 3.5375 0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6459 0.8934 2.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8856 -1.5676 2.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8767 -0.1405 4.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3297 0.0004 2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8145 -1.6067 4.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8351 0.0741 4.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0732 -0.4189 4.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0589 -1.5643 3.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1571 0.1829 3.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7738 2.8706 -2.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3082 3.2091 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7804 3.7014 -2.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4885 2.0980 -2.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3559 5.9257 -0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.8764 6.1216 1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8116 6.4741 3.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3890 2.8993 3.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9984 1.3762 1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5005 0.9613 4.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2364 2.3540 3.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2252 1.0527 3.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.8052 -2.3862 3.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4430 -5.1977 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7795 -7.1010 0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2310 -3.8307 -1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
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9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
14 13 1 6 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
11 17 1 0 0 0 0
17 18 1 0 0 0 0
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18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
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22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
20 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
7 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
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40 41 1 0 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
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 2 0 0 0 0
43 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
56 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
67 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 3 1 0 0 0 0
51 45 1 0 0 0 0
63 58 1 0 0 0 0
70 64 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
2 78 1 0 0 0 0
4 79 1 0 0 0 0
7 80 1 6 0 0 0
8 81 1 0 0 0 0
11 82 1 6 0 0 0
12 83 1 0 0 0 0
12 84 1 0 0 0 0
13 85 1 0 0 0 0
13 86 1 0 0 0 0
15 87 1 0 0 0 0
15 88 1 0 0 0 0
15 89 1 0 0 0 0
17 90 1 0 0 0 0
20 91 1 1 0 0 0
21 92 1 0 0 0 0
24 93 1 0 0 0 0
24 94 1 0 0 0 0
25 95 1 0 0 0 0
25 96 1 0 0 0 0
26 97 1 0 0 0 0
26 98 1 0 0 0 0
26 99 1 0 0 0 0
27100 1 6 0 0 0
28101 1 0 0 0 0
28102 1 0 0 0 0
28103 1 0 0 0 0
29104 1 0 0 0 0
29105 1 0 0 0 0
30106 1 0 0 0 0
30107 1 0 0 0 0
30108 1 0 0 0 0
31109 1 6 0 0 0
32110 1 0 0 0 0
32111 1 0 0 0 0
32112 1 0 0 0 0
36113 1 6 0 0 0
37114 1 6 0 0 0
38115 1 0 0 0 0
38116 1 0 0 0 0
38117 1 0 0 0 0
39118 1 0 0 0 0
39119 1 0 0 0 0
39120 1 0 0 0 0
40121 1 0 0 0 0
43122 1 6 0 0 0
44123 1 0 0 0 0
44124 1 0 0 0 0
46125 1 0 0 0 0
47126 1 0 0 0 0
49127 1 0 0 0 0
50128 1 0 0 0 0
51129 1 0 0 0 0
53130 1 0 0 0 0
53131 1 0 0 0 0
53132 1 0 0 0 0
56133 1 6 0 0 0
57134 1 0 0 0 0
57135 1 0 0 0 0
59136 1 0 0 0 0
60137 1 0 0 0 0
61138 1 0 0 0 0
62139 1 0 0 0 0
63140 1 0 0 0 0
67141 1 1 0 0 0
68142 1 0 0 0 0
68143 1 0 0 0 0
69144 1 0 0 0 0
69145 1 0 0 0 0
70146 1 1 0 0 0
71147 1 0 0 0 0
72148 1 0 0 0 0
M END
> <DATABASE_ID>
NP0001618
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N2C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[S@](=O)C([H])([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)C([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])[C@]2([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C52H74N8O13S/c1-10-16-40(62)56-43(30(6)11-2)48(67)54-36(25-26-74(9)72)46(65)58-44-31(7)73-52(71)42(29(4)5)57-47(66)38(27-33-19-21-34(61)22-20-33)59(8)51(70)39(28-32-17-14-13-15-18-32)60-41(63)24-23-37(50(60)69)55-45(64)35(12-3)53-49(44)68/h12-15,17-22,29-31,36-39,41-44,61,63H,10-11,16,23-28H2,1-9H3,(H,53,68)(H,54,67)(H,55,64)(H,56,62)(H,57,66)(H,58,65)/b35-12-/t30-,31-,36-,37-,38-,39-,41-,42-,43-,44+,74+/m0/s1
> <INCHI_KEY>
ZXPCHASEFBWLAG-JXZMSGGVSA-N
> <FORMULA>
C52H74N8O13S
> <MOLECULAR_WEIGHT>
1051.27
> <EXACT_MASS>
1050.509605649
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
148
> <JCHEM_AVERAGE_POLARIZABILITY>
110.54119231808312
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S)-N-[(1S)-1-{[(2S,5S,8S,11S,12R,15Z,18S,21S)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-[(R)-methanesulfinyl]propyl]-2-butanamido-3-methylpentanamide
> <ALOGPS_LOGP>
2.86
> <JCHEM_LOGP>
0.4142111796666643
> <ALOGPS_LOGS>
-4.04
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.46393541129532
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.498817468771527
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4623782272355763
> <JCHEM_POLAR_SURFACE_AREA>
299.04999999999995
> <JCHEM_REFRACTIVITY>
275.1962000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.50e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-N-[(1S)-1-{[(2S,5S,8S,11S,12R,15Z,18S,21S)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-[(R)-methanesulfinyl]propyl]-2-butanamido-3-methylpentanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0001618 (Symplostatin 2)
RDKit 3D
148151 0 0 0 0 0 0 0 0999 V2000
-1.7004 0.1052 -5.8926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5176 -1.1853 -5.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2278 -1.2539 -3.8777 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0950 -0.0313 -3.1703 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0410 0.4152 -2.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2554 0.4637 -1.0784 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3162 0.8550 -2.7213 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2921 -0.1157 -2.4024 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1974 -0.2341 -1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2485 0.6155 -0.4421 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1732 -1.3666 -1.2389 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5988 -2.6476 -1.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5605 -3.7980 -1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9761 -4.0691 0.1056 S 0 0 0 0 0 4 0 0 0 0 0 0
3.4498 -4.4684 1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0162 -5.1665 0.2857 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8437 -1.4081 0.0329 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1914 -1.0652 0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7977 -0.6965 -0.8509 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9492 -1.0876 1.4861 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3625 -0.7287 1.1361 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6492 0.5448 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7217 1.3614 0.3929 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0448 0.8891 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1437 2.3107 -0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6666 3.2847 0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5052 -0.1813 2.5784 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0288 -0.4836 2.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2106 -0.5933 3.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6823 -0.5356 3.8996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4921 2.2100 -1.9834 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8415 2.7947 -2.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9455 2.2082 -0.7091 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1387 3.1322 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5702 3.8349 0.8958 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2726 3.4476 -0.4445 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2609 4.8245 -1.0796 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7516 5.9120 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6223 5.1296 -1.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0201 3.3957 0.7903 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5603 2.2767 1.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1084 2.0071 2.6316 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6020 1.3368 0.9624 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7711 1.9607 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5982 2.8787 1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3234 4.2179 1.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1409 5.0631 1.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2413 4.6191 2.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0582 5.5027 3.2509 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5233 3.2699 2.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7126 2.4160 1.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0014 0.4936 2.1029 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2426 1.2759 3.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1217 -0.8918 2.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3162 -1.4782 3.0186 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9503 -1.8688 1.4434 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3176 -2.9632 2.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1285 -4.0445 1.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5151 -5.1656 1.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2743 -6.2156 1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6515 -6.1967 1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2332 -5.0490 1.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4973 -3.9915 2.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4556 -2.4633 0.2355 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1810 -2.8999 -0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3972 -3.7783 0.3095 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6061 -2.1583 -1.3382 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7779 -1.7971 -2.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7922 -2.9460 -2.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5481 -2.6015 -0.7927 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1375 -1.3577 -1.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6045 -2.9576 -2.0073 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1111 -2.5996 -3.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5306 -3.4827 -3.9778 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3480 -0.0596 -6.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2098 0.8775 -5.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7111 0.4377 -6.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6222 -2.1062 -5.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9595 0.6231 -3.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4640 1.1432 -3.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3324 -0.9280 -3.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9857 -1.0863 -1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6298 -2.9201 -1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3851 -2.5501 -2.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0302 -4.7047 -1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4469 -3.6708 -2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2747 -5.5637 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6192 -3.9436 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5956 -4.1311 2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2251 -1.7424 0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9985 -2.1261 1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1228 -1.4023 1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4266 0.2384 -0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7542 0.7132 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1759 2.5631 -0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5013 2.3671 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2858 4.1883 0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7971 2.8020 1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5922 3.5375 0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6459 0.8934 2.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8856 -1.5676 2.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8767 -0.1405 4.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3297 0.0004 2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8145 -1.6067 4.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8351 0.0741 4.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0732 -0.4189 4.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0589 -1.5643 3.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1571 0.1829 3.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7738 2.8706 -2.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3082 3.2091 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7804 3.7014 -2.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4885 2.0980 -2.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6151 2.6886 -1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5747 4.7571 -1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2640 6.0364 0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3559 5.9257 -0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9721 6.8822 -0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1968 4.1856 -1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5589 5.5147 -2.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1487 5.9020 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1679 4.3414 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0850 0.7284 0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4278 1.0968 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4187 2.3871 -0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4537 4.6258 0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8764 6.1216 1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8116 6.4741 3.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3890 2.8993 3.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9984 1.3762 1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5005 0.9613 4.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2364 2.3540 3.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2252 1.0527 3.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9779 -1.3959 1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3423 -3.3052 2.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8052 -2.3862 3.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4430 -5.1977 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7795 -7.1010 0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2468 -7.0301 0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3255 -5.0315 1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0279 -3.1347 2.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2171 -1.2418 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5755 -1.5671 -3.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2253 -0.8500 -1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2332 -3.8962 -1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4429 -2.9191 -2.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3169 -3.2852 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8835 -1.4569 -1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2310 -3.8307 -1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
14 13 1 6
14 15 1 0
14 16 2 0
11 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
20 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
7 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
37 39 1 0
36 40 1 0
40 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
44 45 1 0
45 46 2 0
46 47 1 0
47 48 2 0
48 49 1 0
48 50 1 0
50 51 2 0
43 52 1 0
52 53 1 0
52 54 1 0
54 55 2 0
54 56 1 0
56 57 1 0
57 58 1 0
58 59 2 0
59 60 1 0
60 61 2 0
61 62 1 0
62 63 2 0
56 64 1 0
64 65 1 0
65 66 2 0
65 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
67 72 1 0
72 73 1 0
73 74 2 0
73 3 1 0
51 45 1 0
63 58 1 0
70 64 1 0
1 75 1 0
1 76 1 0
1 77 1 0
2 78 1 0
4 79 1 0
7 80 1 6
8 81 1 0
11 82 1 6
12 83 1 0
12 84 1 0
13 85 1 0
13 86 1 0
15 87 1 0
15 88 1 0
15 89 1 0
17 90 1 0
20 91 1 1
21 92 1 0
24 93 1 0
24 94 1 0
25 95 1 0
25 96 1 0
26 97 1 0
26 98 1 0
26 99 1 0
27100 1 6
28101 1 0
28102 1 0
28103 1 0
29104 1 0
29105 1 0
30106 1 0
30107 1 0
30108 1 0
31109 1 6
32110 1 0
32111 1 0
32112 1 0
36113 1 6
37114 1 6
38115 1 0
38116 1 0
38117 1 0
39118 1 0
39119 1 0
39120 1 0
40121 1 0
43122 1 6
44123 1 0
44124 1 0
46125 1 0
47126 1 0
49127 1 0
50128 1 0
51129 1 0
53130 1 0
53131 1 0
53132 1 0
56133 1 6
57134 1 0
57135 1 0
59136 1 0
60137 1 0
61138 1 0
62139 1 0
63140 1 0
67141 1 1
68142 1 0
68143 1 0
69144 1 0
69145 1 0
70146 1 1
71147 1 0
72148 1 0
M END
PDB for NP0001618 (Symplostatin 2)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 -1.700 0.105 -5.893 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.518 -1.185 -5.190 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.228 -1.254 -3.878 0.00 0.00 C+0 HETATM 4 N UNK 0 -1.095 -0.031 -3.170 0.00 0.00 N+0 HETATM 5 C UNK 0 -0.041 0.415 -2.349 0.00 0.00 C+0 HETATM 6 O UNK 0 -0.255 0.464 -1.078 0.00 0.00 O+0 HETATM 7 C UNK 0 1.316 0.855 -2.721 0.00 0.00 C+0 HETATM 8 N UNK 0 2.292 -0.116 -2.402 0.00 0.00 N+0 HETATM 9 C UNK 0 3.197 -0.234 -1.361 0.00 0.00 C+0 HETATM 10 O UNK 0 3.248 0.616 -0.442 0.00 0.00 O+0 HETATM 11 C UNK 0 4.173 -1.367 -1.239 0.00 0.00 C+0 HETATM 12 C UNK 0 3.599 -2.648 -1.723 0.00 0.00 C+0 HETATM 13 C UNK 0 4.561 -3.798 -1.598 0.00 0.00 C+0 HETATM 14 S UNK 0 4.976 -4.069 0.106 0.00 0.00 S+0 HETATM 15 C UNK 0 3.450 -4.468 1.008 0.00 0.00 C+0 HETATM 16 O UNK 0 6.016 -5.167 0.286 0.00 0.00 O+0 HETATM 17 N UNK 0 4.844 -1.408 0.033 0.00 0.00 N+0 HETATM 18 C UNK 0 6.191 -1.065 0.233 0.00 0.00 C+0 HETATM 19 O UNK 0 6.798 -0.697 -0.851 0.00 0.00 O+0 HETATM 20 C UNK 0 6.949 -1.088 1.486 0.00 0.00 C+0 HETATM 21 N UNK 0 8.363 -0.729 1.136 0.00 0.00 N+0 HETATM 22 C UNK 0 8.649 0.545 0.578 0.00 0.00 C+0 HETATM 23 O UNK 0 7.722 1.361 0.393 0.00 0.00 O+0 HETATM 24 C UNK 0 10.045 0.889 0.224 0.00 0.00 C+0 HETATM 25 C UNK 0 10.144 2.311 -0.301 0.00 0.00 C+0 HETATM 26 C UNK 0 9.667 3.285 0.764 0.00 0.00 C+0 HETATM 27 C UNK 0 6.505 -0.181 2.578 0.00 0.00 C+0 HETATM 28 C UNK 0 5.029 -0.484 2.933 0.00 0.00 C+0 HETATM 29 C UNK 0 7.211 -0.593 3.879 0.00 0.00 C+0 HETATM 30 C UNK 0 8.682 -0.536 3.900 0.00 0.00 C+0 HETATM 31 C UNK 0 1.492 2.210 -1.983 0.00 0.00 C+0 HETATM 32 C UNK 0 2.841 2.795 -2.143 0.00 0.00 C+0 HETATM 33 O UNK 0 0.946 2.208 -0.709 0.00 0.00 O+0 HETATM 34 C UNK 0 0.139 3.132 -0.093 0.00 0.00 C+0 HETATM 35 O UNK 0 0.570 3.835 0.896 0.00 0.00 O+0 HETATM 36 C UNK 0 -1.273 3.448 -0.445 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.261 4.824 -1.080 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.752 5.912 -0.206 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.622 5.130 -1.616 0.00 0.00 C+0 HETATM 40 N UNK 0 -2.020 3.396 0.790 0.00 0.00 N+0 HETATM 41 C UNK 0 -2.560 2.277 1.449 0.00 0.00 C+0 HETATM 42 O UNK 0 -2.108 2.007 2.632 0.00 0.00 O+0 HETATM 43 C UNK 0 -3.602 1.337 0.962 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.771 1.961 0.294 0.00 0.00 C+0 HETATM 45 C UNK 0 -5.598 2.879 1.058 0.00 0.00 C+0 HETATM 46 C UNK 0 -5.323 4.218 1.107 0.00 0.00 C+0 HETATM 47 C UNK 0 -6.141 5.063 1.831 0.00 0.00 C+0 HETATM 48 C UNK 0 -7.241 4.619 2.520 0.00 0.00 C+0 HETATM 49 O UNK 0 -8.058 5.503 3.251 0.00 0.00 O+0 HETATM 50 C UNK 0 -7.523 3.270 2.474 0.00 0.00 C+0 HETATM 51 C UNK 0 -6.713 2.416 1.753 0.00 0.00 C+0 HETATM 52 N UNK 0 -4.001 0.494 2.103 0.00 0.00 N+0 HETATM 53 C UNK 0 -4.243 1.276 3.342 0.00 0.00 C+0 HETATM 54 C UNK 0 -4.122 -0.892 2.147 0.00 0.00 C+0 HETATM 55 O UNK 0 -3.316 -1.478 3.019 0.00 0.00 O+0 HETATM 56 C UNK 0 -4.950 -1.869 1.443 0.00 0.00 C+0 HETATM 57 C UNK 0 -5.318 -2.963 2.471 0.00 0.00 C+0 HETATM 58 C UNK 0 -6.128 -4.045 1.974 0.00 0.00 C+0 HETATM 59 C UNK 0 -5.515 -5.166 1.464 0.00 0.00 C+0 HETATM 60 C UNK 0 -6.274 -6.216 1.002 0.00 0.00 C+0 HETATM 61 C UNK 0 -7.652 -6.197 1.024 0.00 0.00 C+0 HETATM 62 C UNK 0 -8.233 -5.049 1.544 0.00 0.00 C+0 HETATM 63 C UNK 0 -7.497 -3.991 2.011 0.00 0.00 C+0 HETATM 64 N UNK 0 -4.456 -2.463 0.236 0.00 0.00 N+0 HETATM 65 C UNK 0 -3.181 -2.900 -0.134 0.00 0.00 C+0 HETATM 66 O UNK 0 -2.397 -3.778 0.310 0.00 0.00 O+0 HETATM 67 C UNK 0 -2.606 -2.158 -1.338 0.00 0.00 C+0 HETATM 68 C UNK 0 -3.778 -1.797 -2.196 0.00 0.00 C+0 HETATM 69 C UNK 0 -4.792 -2.946 -2.058 0.00 0.00 C+0 HETATM 70 C UNK 0 -5.548 -2.602 -0.793 0.00 0.00 C+0 HETATM 71 O UNK 0 -6.138 -1.358 -1.001 0.00 0.00 O+0 HETATM 72 N UNK 0 -1.605 -2.958 -2.007 0.00 0.00 N+0 HETATM 73 C UNK 0 -1.111 -2.600 -3.287 0.00 0.00 C+0 HETATM 74 O UNK 0 -0.531 -3.483 -3.978 0.00 0.00 O+0 HETATM 75 H UNK 0 -2.348 -0.060 -6.787 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.210 0.878 -5.289 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.711 0.438 -6.275 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.622 -2.106 -5.782 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.960 0.623 -3.315 0.00 0.00 H+0 HETATM 80 H UNK 0 1.464 1.143 -3.788 0.00 0.00 H+0 HETATM 81 H UNK 0 2.332 -0.928 -3.124 0.00 0.00 H+0 HETATM 82 H UNK 0 4.986 -1.086 -2.000 0.00 0.00 H+0 HETATM 83 H UNK 0 2.630 -2.920 -1.249 0.00 0.00 H+0 HETATM 84 H UNK 0 3.385 -2.550 -2.824 0.00 0.00 H+0 HETATM 85 H UNK 0 4.030 -4.705 -1.991 0.00 0.00 H+0 HETATM 86 H UNK 0 5.447 -3.671 -2.253 0.00 0.00 H+0 HETATM 87 H UNK 0 3.275 -5.564 0.963 0.00 0.00 H+0 HETATM 88 H UNK 0 2.619 -3.944 0.506 0.00 0.00 H+0 HETATM 89 H UNK 0 3.596 -4.131 2.047 0.00 0.00 H+0 HETATM 90 H UNK 0 4.225 -1.742 0.824 0.00 0.00 H+0 HETATM 91 H UNK 0 6.999 -2.126 1.852 0.00 0.00 H+0 HETATM 92 H UNK 0 9.123 -1.402 1.288 0.00 0.00 H+0 HETATM 93 H UNK 0 10.427 0.238 -0.614 0.00 0.00 H+0 HETATM 94 H UNK 0 10.754 0.713 1.062 0.00 0.00 H+0 HETATM 95 H UNK 0 11.176 2.563 -0.556 0.00 0.00 H+0 HETATM 96 H UNK 0 9.501 2.367 -1.203 0.00 0.00 H+0 HETATM 97 H UNK 0 10.286 4.188 0.743 0.00 0.00 H+0 HETATM 98 H UNK 0 9.797 2.802 1.771 0.00 0.00 H+0 HETATM 99 H UNK 0 8.592 3.538 0.637 0.00 0.00 H+0 HETATM 100 H UNK 0 6.646 0.893 2.399 0.00 0.00 H+0 HETATM 101 H UNK 0 4.886 -1.568 2.973 0.00 0.00 H+0 HETATM 102 H UNK 0 4.877 -0.141 4.011 0.00 0.00 H+0 HETATM 103 H UNK 0 4.330 0.000 2.270 0.00 0.00 H+0 HETATM 104 H UNK 0 6.814 -1.607 4.200 0.00 0.00 H+0 HETATM 105 H UNK 0 6.835 0.074 4.718 0.00 0.00 H+0 HETATM 106 H UNK 0 9.073 -0.419 4.960 0.00 0.00 H+0 HETATM 107 H UNK 0 9.059 -1.564 3.616 0.00 0.00 H+0 HETATM 108 H UNK 0 9.157 0.183 3.242 0.00 0.00 H+0 HETATM 109 H UNK 0 0.774 2.871 -2.596 0.00 0.00 H+0 HETATM 110 H UNK 0 3.308 3.209 -1.223 0.00 0.00 H+0 HETATM 111 H UNK 0 2.780 3.701 -2.822 0.00 0.00 H+0 HETATM 112 H UNK 0 3.489 2.098 -2.710 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.615 2.689 -1.174 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.575 4.757 -1.984 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.264 6.036 0.762 0.00 0.00 H+0 HETATM 116 H UNK 0 0.356 5.926 -0.102 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.972 6.882 -0.753 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.197 4.186 -1.698 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.559 5.515 -2.664 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.149 5.902 -0.994 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.168 4.341 1.260 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.085 0.728 0.162 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.428 1.097 -0.043 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.419 2.387 -0.679 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.454 4.626 0.559 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.876 6.122 1.837 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.812 6.474 3.252 0.00 0.00 H+0 HETATM 128 H UNK 0 -8.389 2.899 3.012 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.998 1.376 1.766 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.501 0.961 4.135 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.236 2.354 3.174 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.225 1.053 3.806 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.978 -1.396 1.267 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.342 -3.305 2.917 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.805 -2.386 3.313 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.443 -5.198 1.440 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.779 -7.101 0.599 0.00 0.00 H+0 HETATM 138 H UNK 0 -8.247 -7.030 0.658 0.00 0.00 H+0 HETATM 139 H UNK 0 -9.325 -5.032 1.563 0.00 0.00 H+0 HETATM 140 H UNK 0 -8.028 -3.135 2.400 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.217 -1.242 -0.902 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.575 -1.567 -3.236 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.225 -0.850 -1.768 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.233 -3.896 -1.971 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.443 -2.919 -2.957 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.317 -3.285 -0.499 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.883 -1.457 -1.612 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.231 -3.831 -1.531 0.00 0.00 H+0 CONECT 1 2 75 76 77 CONECT 2 1 3 78 CONECT 3 2 4 73 CONECT 4 3 5 79 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 31 80 CONECT 8 7 9 81 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 17 82 CONECT 12 11 13 83 84 CONECT 13 12 14 85 86 CONECT 14 13 15 16 CONECT 15 14 87 88 89 CONECT 16 14 CONECT 17 11 18 90 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 27 91 CONECT 21 20 22 92 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 93 94 CONECT 25 24 26 95 96 CONECT 26 25 97 98 99 CONECT 27 20 28 29 100 CONECT 28 27 101 102 103 CONECT 29 27 30 104 105 CONECT 30 29 106 107 108 CONECT 31 7 32 33 109 CONECT 32 31 110 111 112 CONECT 33 31 34 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 40 113 CONECT 37 36 38 39 114 CONECT 38 37 115 116 117 CONECT 39 37 118 119 120 CONECT 40 36 41 121 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 52 122 CONECT 44 43 45 123 124 CONECT 45 44 46 51 CONECT 46 45 47 125 CONECT 47 46 48 126 CONECT 48 47 49 50 CONECT 49 48 127 CONECT 50 48 51 128 CONECT 51 50 45 129 CONECT 52 43 53 54 CONECT 53 52 130 131 132 CONECT 54 52 55 56 CONECT 55 54 CONECT 56 54 57 64 133 CONECT 57 56 58 134 135 CONECT 58 57 59 63 CONECT 59 58 60 136 CONECT 60 59 61 137 CONECT 61 60 62 138 CONECT 62 61 63 139 CONECT 63 62 58 140 CONECT 64 56 65 70 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 72 141 CONECT 68 67 69 142 143 CONECT 69 68 70 144 145 CONECT 70 69 71 64 146 CONECT 71 70 147 CONECT 72 67 73 148 CONECT 73 72 74 3 CONECT 74 73 CONECT 75 1 CONECT 76 1 CONECT 77 1 CONECT 78 2 CONECT 79 4 CONECT 80 7 CONECT 81 8 CONECT 82 11 CONECT 83 12 CONECT 84 12 CONECT 85 13 CONECT 86 13 CONECT 87 15 CONECT 88 15 CONECT 89 15 CONECT 90 17 CONECT 91 20 CONECT 92 21 CONECT 93 24 CONECT 94 24 CONECT 95 25 CONECT 96 25 CONECT 97 26 CONECT 98 26 CONECT 99 26 CONECT 100 27 CONECT 101 28 CONECT 102 28 CONECT 103 28 CONECT 104 29 CONECT 105 29 CONECT 106 30 CONECT 107 30 CONECT 108 30 CONECT 109 31 CONECT 110 32 CONECT 111 32 CONECT 112 32 CONECT 113 36 CONECT 114 37 CONECT 115 38 CONECT 116 38 CONECT 117 38 CONECT 118 39 CONECT 119 39 CONECT 120 39 CONECT 121 40 CONECT 122 43 CONECT 123 44 CONECT 124 44 CONECT 125 46 CONECT 126 47 CONECT 127 49 CONECT 128 50 CONECT 129 51 CONECT 130 53 CONECT 131 53 CONECT 132 53 CONECT 133 56 CONECT 134 57 CONECT 135 57 CONECT 136 59 CONECT 137 60 CONECT 138 61 CONECT 139 62 CONECT 140 63 CONECT 141 67 CONECT 142 68 CONECT 143 68 CONECT 144 69 CONECT 145 69 CONECT 146 70 CONECT 147 71 CONECT 148 72 MASTER 0 0 0 0 0 0 0 0 148 0 302 0 END SMILES for NP0001618 (Symplostatin 2)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N2C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[S@](=O)C([H])([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)C([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])[C@]2([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H] INCHI for NP0001618 (Symplostatin 2)InChI=1S/C52H74N8O13S/c1-10-16-40(62)56-43(30(6)11-2)48(67)54-36(25-26-74(9)72)46(65)58-44-31(7)73-52(71)42(29(4)5)57-47(66)38(27-33-19-21-34(61)22-20-33)59(8)51(70)39(28-32-17-14-13-15-18-32)60-41(63)24-23-37(50(60)69)55-45(64)35(12-3)53-49(44)68/h12-15,17-22,29-31,36-39,41-44,61,63H,10-11,16,23-28H2,1-9H3,(H,53,68)(H,54,67)(H,55,64)(H,56,62)(H,57,66)(H,58,65)/b35-12-/t30-,31-,36-,37-,38-,39-,41-,42-,43-,44+,74+/m0/s1 3D Structure for NP0001618 (Symplostatin 2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C52H74N8O13S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1051.2700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1050.50961 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S)-N-[(1S)-1-{[(2S,5S,8S,11S,12R,15Z,18S,21S)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-[(R)-methanesulfinyl]propyl]-2-butanamido-3-methylpentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S)-N-[(1S)-1-{[(2S,5S,8S,11S,12R,15Z,18S,21S)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-[(R)-methanesulfinyl]propyl]-2-butanamido-3-methylpentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N2C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[S@](=O)C([H])([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)C([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])[C@]2([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H74N8O13S/c1-10-16-40(62)56-43(30(6)11-2)48(67)54-36(25-26-74(9)72)46(65)58-44-31(7)73-52(71)42(29(4)5)57-47(66)38(27-33-19-21-34(61)22-20-33)59(8)51(70)39(28-32-17-14-13-15-18-32)60-41(63)24-23-37(50(60)69)55-45(64)35(12-3)53-49(44)68/h12-15,17-22,29-31,36-39,41-44,61,63H,10-11,16,23-28H2,1-9H3,(H,53,68)(H,54,67)(H,55,64)(H,56,62)(H,57,66)(H,58,65)/b35-12-/t30-,31-,36-,37-,38-,39-,41-,42-,43-,44+,74+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZXPCHASEFBWLAG-JXZMSGGVSA-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 cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA008289 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 10477639 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 21775365 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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