Showing NP-Card for Mixirin C (NP0005458)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:41:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:52:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005458 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Mixirin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Mixirin C is found in Bacillus and Bacillus sp.. Based on a literature review very few articles have been published on 3-[(7S,10R,13S,16S,19S,22S,27aR)-1,5,8,11,14,17,20-heptahydroxy-7,13,22-tris[(C-hydroxycarbonimidoyl)methyl]-19-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-3-(7-methylnonyl)-23-oxo-3H,4H,7H,10H,13H,16H,19H,22H,23H,25H,26H,27H,27aH-pyrrolo[2,1-c]1,4,7,10,13,16,19,22-octaazacyclopentacosan-16-yl]propanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0005458 (Mixirin C)
Mrv1652307012118023D
145147 0 0 0 0 999 V2000
10.9979 3.9134 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3630 2.7813 0.6984 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0866 2.0055 1.1230 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1828 2.9952 1.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4490 1.4262 -0.0925 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2373 0.5975 0.0403 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0103 1.1686 0.6216 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8469 0.1564 0.6344 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4764 -0.3227 -0.7230 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3172 -1.3157 -0.7202 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1121 -0.6521 -0.1554 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8359 0.5522 -1.0744 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4434 0.9815 -1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7596 0.8357 -2.1881 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6810 1.5551 -0.0527 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0433 2.5643 0.8690 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2131 3.4371 0.5075 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0920 4.1950 -0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9817 4.2146 -1.6016 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1000 4.9114 -1.0584 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0945 3.3513 1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1409 3.4719 2.6888 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1318 3.9933 0.7247 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3021 3.4714 0.0560 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6495 4.2290 -1.2153 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9306 5.6657 -0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2061 6.1135 -0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4552 7.4406 -0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4478 8.3730 -0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7356 9.7235 -0.2724 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1754 7.9562 -0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9418 6.6192 -1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5189 3.6755 0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4206 4.5579 1.8246 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7165 2.9591 0.8066 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8393 1.5060 0.8018 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1451 1.1416 2.2582 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4075 1.8265 2.6303 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6117 1.0795 2.7305 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4407 3.0611 2.8616 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9871 1.1226 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9158 1.9770 -0.2707 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1206 -0.1329 -0.6441 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5290 -1.3726 -0.2353 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4533 -2.1748 0.5836 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7380 -2.5832 -0.0486 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6853 -1.5310 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6030 -1.7168 -1.4895 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7328 -0.4521 0.2153 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0070 -2.0930 -1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5817 -1.3159 -2.3563 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9348 -3.4555 -1.6526 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2949 -4.4589 -0.7645 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3817 -5.5041 -0.5941 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9723 -6.5583 0.2122 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1783 -5.1019 -1.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5913 -6.0449 -2.2935 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8216 -4.8804 -1.4995 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7044 -5.1827 -0.6835 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7151 -6.3811 0.1896 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6730 -6.4954 1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8172 -7.6980 2.0316 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4384 -5.5752 1.5854 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5492 -5.3532 -1.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3275 -5.7385 -2.6996 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8596 -5.1425 -1.1498 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0683 -6.0104 -1.0672 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3879 -5.7593 0.4172 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7986 -4.3647 0.7192 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4963 -3.9130 -0.6780 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7328 -2.6976 -0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7783 -2.7730 -1.7209 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9298 -1.4846 -0.1786 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7041 4.7718 -0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0828 3.5740 -1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9415 4.2524 -0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8393 3.2111 1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0810 2.0739 0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4263 1.2597 1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3664 3.2603 1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7885 3.9084 2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7926 2.5674 2.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3030 2.2725 -0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2472 0.7857 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5435 -0.3211 0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9847 0.1303 -0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1539 1.3811 1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6656 2.0320 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0742 -0.6445 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9967 0.7444 1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3489 0.4925 -1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3394 -0.9331 -1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1839 -1.6189 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7177 -2.1650 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3096 -0.3283 0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0854 0.2029 -2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5897 1.2959 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3098 1.1420 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4647 1.9601 1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1947 4.2491 1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2051 2.9720 0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8350 5.0379 -2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2536 3.4814 -1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1058 5.0784 0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2893 2.4126 -0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9556 4.1215 -2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6320 3.8108 -1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0139 5.3696 -0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4829 7.7528 -0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6672 10.0369 -0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3811 8.6996 -0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9046 6.3522 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6523 3.4707 0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8964 1.0178 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3058 1.5863 2.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2165 0.0645 2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6721 0.1864 3.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4836 1.3681 2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7227 -0.1975 -1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6484 -1.0960 0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7602 -1.4883 1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9619 -3.0134 1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5321 -3.1958 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2979 -3.2884 0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3427 -2.1991 -2.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5812 -1.3631 -1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3560 -3.8629 -2.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0112 -3.9890 0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2613 -5.0399 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6971 -5.9181 -1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2445 -6.3753 1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4924 -4.3139 -2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5613 -4.2989 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3457 -6.5307 0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8200 -7.3426 -0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6211 -8.3055 1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1064 -7.9050 2.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8478 -5.4901 -1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9012 -7.0390 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8866 -6.5313 1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4618 -5.7767 0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5862 -3.7738 1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8826 -4.4591 1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4763 -3.8500 -1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1103 -1.1038 0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 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 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
16 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
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26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 2 0 0 0 0
24 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 2 0 0 0 0
36 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 1 0 0 0 0
46 47 1 0 0 0 0
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44 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
53 56 1 0 0 0 0
56 57 2 0 0 0 0
56 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
61 63 2 0 0 0 0
59 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 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
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 11 1 0 0 0 0
32 26 1 0 0 0 0
70 66 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
2 77 1 0 0 0 0
2 78 1 0 0 0 0
3 79 1 1 0 0 0
4 80 1 0 0 0 0
4 81 1 0 0 0 0
4 82 1 0 0 0 0
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6 85 1 0 0 0 0
6 86 1 0 0 0 0
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7 88 1 0 0 0 0
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10 93 1 0 0 0 0
10 94 1 0 0 0 0
11 95 1 1 0 0 0
12 96 1 0 0 0 0
12 97 1 0 0 0 0
15 98 1 0 0 0 0
16 99 1 1 0 0 0
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27108 1 0 0 0 0
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30110 1 0 0 0 0
31111 1 0 0 0 0
32112 1 0 0 0 0
35113 1 0 0 0 0
36114 1 6 0 0 0
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73145 1 0 0 0 0
M END
3D MOL for NP0005458 (Mixirin C)
RDKit 3D
145147 0 0 0 0 0 0 0 0999 V2000
10.9979 3.9134 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3630 2.7813 0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0866 2.0055 1.1230 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1828 2.9952 1.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4490 1.4262 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2373 0.5975 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0103 1.1686 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8469 0.1564 0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4764 -0.3227 -0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3172 -1.3157 -0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1121 -0.6521 -0.1554 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8359 0.5522 -1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4434 0.9815 -1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7596 0.8357 -2.1881 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6810 1.5551 -0.0527 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0433 2.5643 0.8690 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2131 3.4371 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0920 4.1950 -0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9817 4.2146 -1.6016 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1000 4.9114 -1.0584 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0945 3.3513 1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1409 3.4719 2.6888 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1318 3.9933 0.7247 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3021 3.4714 0.0560 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6495 4.2290 -1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9306 5.6657 -0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2061 6.1135 -0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4552 7.4406 -0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4478 8.3730 -0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7356 9.7235 -0.2724 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1754 7.9562 -0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9418 6.6192 -1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5189 3.6755 0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4206 4.5579 1.8246 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7165 2.9591 0.8066 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8393 1.5060 0.8018 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1451 1.1416 2.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4075 1.8265 2.6303 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6117 1.0795 2.7305 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4407 3.0611 2.8616 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9871 1.1226 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9158 1.9770 -0.2707 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1206 -0.1329 -0.6441 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5290 -1.3726 -0.2353 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4533 -2.1748 0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7380 -2.5832 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6853 -1.5310 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6030 -1.7168 -1.4895 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7328 -0.4521 0.2153 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0070 -2.0930 -1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5817 -1.3159 -2.3563 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9348 -3.4555 -1.6526 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2949 -4.4589 -0.7645 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3817 -5.5041 -0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9723 -6.5583 0.2122 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1783 -5.1019 -1.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5913 -6.0449 -2.2935 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8216 -4.8804 -1.4995 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7044 -5.1827 -0.6835 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7151 -6.3811 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6730 -6.4954 1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8172 -7.6980 2.0316 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4384 -5.5752 1.5854 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5492 -5.3532 -1.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3275 -5.7385 -2.6996 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8596 -5.1425 -1.1498 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0683 -6.0104 -1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3879 -5.7593 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7986 -4.3647 0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4963 -3.9130 -0.6780 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7328 -2.6976 -0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7783 -2.7730 -1.7209 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9298 -1.4846 -0.1786 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7041 4.7718 -0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0828 3.5740 -1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9415 4.2524 -0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8393 3.2111 1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0810 2.0739 0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4263 1.2597 1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3664 3.2603 1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7885 3.9084 2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7926 2.5674 2.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3030 2.2725 -0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2472 0.7857 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5435 -0.3211 0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9847 0.1303 -0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1539 1.3811 1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6656 2.0320 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0742 -0.6445 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9967 0.7444 1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3489 0.4925 -1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3394 -0.9331 -1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1839 -1.6189 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7177 -2.1650 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3096 -0.3283 0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0854 0.2029 -2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5897 1.2959 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3098 1.1420 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4647 1.9601 1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1947 4.2491 1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2051 2.9720 0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8350 5.0379 -2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2536 3.4814 -1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1058 5.0784 0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2893 2.4126 -0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9556 4.1215 -2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6320 3.8108 -1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0139 5.3696 -0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4829 7.7528 -0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6672 10.0369 -0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3811 8.6996 -0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9046 6.3522 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6523 3.4707 0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8964 1.0178 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3058 1.5863 2.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2165 0.0645 2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6721 0.1864 3.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4836 1.3681 2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7227 -0.1975 -1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6484 -1.0960 0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7602 -1.4883 1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9619 -3.0134 1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5321 -3.1958 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2979 -3.2884 0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3427 -2.1991 -2.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5812 -1.3631 -1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3560 -3.8629 -2.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0112 -3.9890 0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2613 -5.0399 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6971 -5.9181 -1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2445 -6.3753 1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4924 -4.3139 -2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5613 -4.2989 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3457 -6.5307 0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8200 -7.3426 -0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6211 -8.3055 1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1064 -7.9050 2.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8478 -5.4901 -1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9012 -7.0390 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8866 -6.5313 1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4618 -5.7767 0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5862 -3.7738 1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8826 -4.4591 1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4763 -3.8500 -1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1103 -1.1038 0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
18 20 2 0
16 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
29 31 1 0
31 32 2 0
24 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
38 40 2 0
36 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
47 49 2 0
44 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
53 56 1 0
56 57 2 0
56 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
61 63 2 0
59 64 1 0
64 65 2 0
64 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 2 0
71 73 1 0
73 11 1 0
32 26 1 0
70 66 1 0
1 74 1 0
1 75 1 0
1 76 1 0
2 77 1 0
2 78 1 0
3 79 1 1
4 80 1 0
4 81 1 0
4 82 1 0
5 83 1 0
5 84 1 0
6 85 1 0
6 86 1 0
7 87 1 0
7 88 1 0
8 89 1 0
8 90 1 0
9 91 1 0
9 92 1 0
10 93 1 0
10 94 1 0
11 95 1 1
12 96 1 0
12 97 1 0
15 98 1 0
16 99 1 1
17100 1 0
17101 1 0
19102 1 0
19103 1 0
23104 1 0
24105 1 6
25106 1 0
25107 1 0
27108 1 0
28109 1 0
30110 1 0
31111 1 0
32112 1 0
35113 1 0
36114 1 6
37115 1 0
37116 1 0
39117 1 0
39118 1 0
43119 1 0
44120 1 1
45121 1 0
45122 1 0
46123 1 0
46124 1 0
48125 1 0
48126 1 0
52127 1 0
53128 1 1
54129 1 0
54130 1 0
55131 1 0
58132 1 0
59133 1 1
60134 1 0
60135 1 0
62136 1 0
62137 1 0
67138 1 0
67139 1 0
68140 1 0
68141 1 0
69142 1 0
69143 1 0
70144 1 6
73145 1 0
M END
3D SDF for NP0005458 (Mixirin C)
Mrv1652307012118023D
145147 0 0 0 0 999 V2000
10.9979 3.9134 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3630 2.7813 0.6984 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0866 2.0055 1.1230 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1828 2.9952 1.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4490 1.4262 -0.0925 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2373 0.5975 0.0403 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0103 1.1686 0.6216 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8469 0.1564 0.6344 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4764 -0.3227 -0.7230 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3172 -1.3157 -0.7202 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1121 -0.6521 -0.1554 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8359 0.5522 -1.0744 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4434 0.9815 -1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7596 0.8357 -2.1881 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6810 1.5551 -0.0527 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0433 2.5643 0.8690 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2131 3.4371 0.5075 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0920 4.1950 -0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9817 4.2146 -1.6016 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1000 4.9114 -1.0584 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0945 3.3513 1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1409 3.4719 2.6888 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1318 3.9933 0.7247 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3021 3.4714 0.0560 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6495 4.2290 -1.2153 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9306 5.6657 -0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2061 6.1135 -0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4552 7.4406 -0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4478 8.3730 -0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7356 9.7235 -0.2724 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1754 7.9562 -0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9418 6.6192 -1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5189 3.6755 0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4206 4.5579 1.8246 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7165 2.9591 0.8066 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8393 1.5060 0.8018 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1451 1.1416 2.2582 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4075 1.8265 2.6303 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6117 1.0795 2.7305 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4407 3.0611 2.8616 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9871 1.1226 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9158 1.9770 -0.2707 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1206 -0.1329 -0.6441 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5290 -1.3726 -0.2353 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4533 -2.1748 0.5836 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7380 -2.5832 -0.0486 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6853 -1.5310 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6030 -1.7168 -1.4895 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7328 -0.4521 0.2153 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0070 -2.0930 -1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5817 -1.3159 -2.3563 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9348 -3.4555 -1.6526 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2949 -4.4589 -0.7645 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3817 -5.5041 -0.5941 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9723 -6.5583 0.2122 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1783 -5.1019 -1.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5913 -6.0449 -2.2935 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8216 -4.8804 -1.4995 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7044 -5.1827 -0.6835 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7151 -6.3811 0.1896 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6730 -6.4954 1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8172 -7.6980 2.0316 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4384 -5.5752 1.5854 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5492 -5.3532 -1.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3275 -5.7385 -2.6996 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8596 -5.1425 -1.1498 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0683 -6.0104 -1.0672 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3879 -5.7593 0.4172 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7986 -4.3647 0.7192 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4963 -3.9130 -0.6780 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7328 -2.6976 -0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7783 -2.7730 -1.7209 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9298 -1.4846 -0.1786 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7041 4.7718 -0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0828 3.5740 -1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9415 4.2524 -0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8393 3.2111 1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0810 2.0739 0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4263 1.2597 1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3664 3.2603 1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7885 3.9084 2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7926 2.5674 2.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3030 2.2725 -0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2472 0.7857 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5435 -0.3211 0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9847 0.1303 -0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1539 1.3811 1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6656 2.0320 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0742 -0.6445 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9967 0.7444 1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3489 0.4925 -1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3394 -0.9331 -1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1839 -1.6189 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7177 -2.1650 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3096 -0.3283 0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0854 0.2029 -2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5897 1.2959 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3098 1.1420 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4647 1.9601 1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1947 4.2491 1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2051 2.9720 0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8350 5.0379 -2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2536 3.4814 -1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1058 5.0784 0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2893 2.4126 -0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9556 4.1215 -2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6320 3.8108 -1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0139 5.3696 -0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4829 7.7528 -0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6672 10.0369 -0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3811 8.6996 -0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9046 6.3522 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6523 3.4707 0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8964 1.0178 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3058 1.5863 2.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2165 0.0645 2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6721 0.1864 3.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4836 1.3681 2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7227 -0.1975 -1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6484 -1.0960 0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7602 -1.4883 1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9619 -3.0134 1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5321 -3.1958 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2979 -3.2884 0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3427 -2.1991 -2.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5812 -1.3631 -1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3560 -3.8629 -2.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0112 -3.9890 0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2613 -5.0399 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6971 -5.9181 -1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2445 -6.3753 1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4924 -4.3139 -2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5613 -4.2989 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3457 -6.5307 0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8200 -7.3426 -0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6211 -8.3055 1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1064 -7.9050 2.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8478 -5.4901 -1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9012 -7.0390 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8866 -6.5313 1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4618 -5.7767 0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5862 -3.7738 1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8826 -4.4591 1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4763 -3.8500 -1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1103 -1.1038 0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 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 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
16 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 2 0 0 0 0
24 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 2 0 0 0 0
36 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 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 2 0 0 0 0
44 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
53 56 1 0 0 0 0
56 57 2 0 0 0 0
56 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
61 63 2 0 0 0 0
59 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 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
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 11 1 0 0 0 0
32 26 1 0 0 0 0
70 66 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
2 77 1 0 0 0 0
2 78 1 0 0 0 0
3 79 1 1 0 0 0
4 80 1 0 0 0 0
4 81 1 0 0 0 0
4 82 1 0 0 0 0
5 83 1 0 0 0 0
5 84 1 0 0 0 0
6 85 1 0 0 0 0
6 86 1 0 0 0 0
7 87 1 0 0 0 0
7 88 1 0 0 0 0
8 89 1 0 0 0 0
8 90 1 0 0 0 0
9 91 1 0 0 0 0
9 92 1 0 0 0 0
10 93 1 0 0 0 0
10 94 1 0 0 0 0
11 95 1 1 0 0 0
12 96 1 0 0 0 0
12 97 1 0 0 0 0
15 98 1 0 0 0 0
16 99 1 1 0 0 0
17100 1 0 0 0 0
17101 1 0 0 0 0
19102 1 0 0 0 0
19103 1 0 0 0 0
23104 1 0 0 0 0
24105 1 6 0 0 0
25106 1 0 0 0 0
25107 1 0 0 0 0
27108 1 0 0 0 0
28109 1 0 0 0 0
30110 1 0 0 0 0
31111 1 0 0 0 0
32112 1 0 0 0 0
35113 1 0 0 0 0
36114 1 6 0 0 0
37115 1 0 0 0 0
37116 1 0 0 0 0
39117 1 0 0 0 0
39118 1 0 0 0 0
43119 1 0 0 0 0
44120 1 1 0 0 0
45121 1 0 0 0 0
45122 1 0 0 0 0
46123 1 0 0 0 0
46124 1 0 0 0 0
48125 1 0 0 0 0
48126 1 0 0 0 0
52127 1 0 0 0 0
53128 1 1 0 0 0
54129 1 0 0 0 0
54130 1 0 0 0 0
55131 1 0 0 0 0
58132 1 0 0 0 0
59133 1 1 0 0 0
60134 1 0 0 0 0
60135 1 0 0 0 0
62136 1 0 0 0 0
62137 1 0 0 0 0
67138 1 0 0 0 0
67139 1 0 0 0 0
68140 1 0 0 0 0
68141 1 0 0 0 0
69142 1 0 0 0 0
69143 1 0 0 0 0
70144 1 6 0 0 0
73145 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005458
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(N([H])C(=O)[C@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C47H72N12O14/c1-3-25(2)9-6-4-5-7-10-27-20-40(66)53-31(21-37(49)63)43(69)55-30(19-26-12-14-28(61)15-13-26)42(68)56-32(22-38(50)64)44(70)54-29(16-17-36(48)62)41(67)58-34(24-60)45(71)57-33(23-39(51)65)47(73)59-18-8-11-35(59)46(72)52-27/h12-15,25,27,29-35,60-61H,3-11,16-24H2,1-2H3,(H2,48,62)(H2,49,63)(H2,50,64)(H2,51,65)(H,52,72)(H,53,66)(H,54,70)(H,55,69)(H,56,68)(H,57,71)(H,58,67)/t25-,27+,29+,30-,31+,32+,33+,34+,35-/m1/s1
> <INCHI_KEY>
CIJXGEKDXKOIJC-GLFYDVLESA-N
> <FORMULA>
C47H72N12O14
> <MOLECULAR_WEIGHT>
1029.163
> <EXACT_MASS>
1028.529095046
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
145
> <JCHEM_AVERAGE_POLARIZABILITY>
107.36049709232876
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3S,7S,10R,13S,16S,19S,22S,27aR)-7,13,22-tris(carbamoylmethyl)-19-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-3-[(7R)-7-methylnonyl]-1,5,8,11,14,17,20,23-octaoxo-hexacosahydro-1H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22-octaazacyclopentacosan-16-yl]propanamide
> <ALOGPS_LOGP>
-0.71
> <JCHEM_LOGP>
-5.213646546333335
> <ALOGPS_LOGS>
-4.14
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.301841398637066
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.495790918180594
> <JCHEM_PKA_STRONGEST_BASIC>
-2.84439952931207
> <JCHEM_POLAR_SURFACE_AREA>
436.8299999999999
> <JCHEM_REFRACTIVITY>
256.30120000000016
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.42e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,7S,10R,13S,16S,19S,22S,27aR)-7,13,22-tris(carbamoylmethyl)-19-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-3-[(7R)-7-methylnonyl]-1,5,8,11,14,17,20,23-octaoxo-octadecahydro-2H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22-octaazacyclopentacosan-16-yl]propanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0005458 (Mixirin C)
RDKit 3D
145147 0 0 0 0 0 0 0 0999 V2000
10.9979 3.9134 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3630 2.7813 0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0866 2.0055 1.1230 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1828 2.9952 1.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4490 1.4262 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2373 0.5975 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0103 1.1686 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8469 0.1564 0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4764 -0.3227 -0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0433 2.5643 0.8690 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2131 3.4371 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0920 4.1950 -0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.3879 -5.7593 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7986 -4.3647 0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9298 -1.4846 -0.1786 N 0 0 0 0 0 0 0 0 0 0 0 0
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11.0828 3.5740 -1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.8393 3.2111 1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.3664 3.2603 1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.7926 2.5674 2.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.2472 0.7857 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5435 -0.3211 0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9847 0.1303 -0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1539 1.3811 1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6656 2.0320 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0742 -0.6445 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9967 0.7444 1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3489 0.4925 -1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3394 -0.9331 -1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1839 -1.6189 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7177 -2.1650 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3096 -0.3283 0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0854 0.2029 -2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5897 1.2959 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4647 1.9601 1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1947 4.2491 1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2051 2.9720 0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8350 5.0379 -2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2536 3.4814 -1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
2 3 1 0
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11 12 1 0
12 13 1 0
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26 27 2 0
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29 31 1 0
31 32 2 0
24 33 1 0
33 34 2 0
33 35 1 0
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41 42 2 0
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50 51 2 0
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67 68 1 0
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70 71 1 0
71 72 2 0
71 73 1 0
73 11 1 0
32 26 1 0
70 66 1 0
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1 75 1 0
1 76 1 0
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8 89 1 0
8 90 1 0
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10 94 1 0
11 95 1 1
12 96 1 0
12 97 1 0
15 98 1 0
16 99 1 1
17100 1 0
17101 1 0
19102 1 0
19103 1 0
23104 1 0
24105 1 6
25106 1 0
25107 1 0
27108 1 0
28109 1 0
30110 1 0
31111 1 0
32112 1 0
35113 1 0
36114 1 6
37115 1 0
37116 1 0
39117 1 0
39118 1 0
43119 1 0
44120 1 1
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53128 1 1
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62137 1 0
67138 1 0
67139 1 0
68140 1 0
68141 1 0
69142 1 0
69143 1 0
70144 1 6
73145 1 0
M END
PDB for NP0005458 (Mixirin C)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 10.998 3.913 -0.216 0.00 0.00 C+0 HETATM 2 C UNK 0 11.363 2.781 0.698 0.00 0.00 C+0 HETATM 3 C UNK 0 10.087 2.006 1.123 0.00 0.00 C+0 HETATM 4 C UNK 0 9.183 2.995 1.841 0.00 0.00 C+0 HETATM 5 C UNK 0 9.449 1.426 -0.093 0.00 0.00 C+0 HETATM 6 C UNK 0 8.237 0.598 0.040 0.00 0.00 C+0 HETATM 7 C UNK 0 7.010 1.169 0.622 0.00 0.00 C+0 HETATM 8 C UNK 0 5.847 0.156 0.634 0.00 0.00 C+0 HETATM 9 C UNK 0 5.476 -0.323 -0.723 0.00 0.00 C+0 HETATM 10 C UNK 0 4.317 -1.316 -0.720 0.00 0.00 C+0 HETATM 11 C UNK 0 3.112 -0.652 -0.155 0.00 0.00 C+0 HETATM 12 C UNK 0 2.836 0.552 -1.074 0.00 0.00 C+0 HETATM 13 C UNK 0 1.443 0.982 -1.087 0.00 0.00 C+0 HETATM 14 O UNK 0 0.760 0.836 -2.188 0.00 0.00 O+0 HETATM 15 N UNK 0 0.681 1.555 -0.053 0.00 0.00 N+0 HETATM 16 C UNK 0 1.043 2.564 0.869 0.00 0.00 C+0 HETATM 17 C UNK 0 2.213 3.437 0.507 0.00 0.00 C+0 HETATM 18 C UNK 0 2.092 4.195 -0.734 0.00 0.00 C+0 HETATM 19 N UNK 0 0.982 4.215 -1.602 0.00 0.00 N+0 HETATM 20 O UNK 0 3.100 4.911 -1.058 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.095 3.351 1.393 0.00 0.00 C+0 HETATM 22 O UNK 0 -0.141 3.472 2.689 0.00 0.00 O+0 HETATM 23 N UNK 0 -1.132 3.993 0.725 0.00 0.00 N+0 HETATM 24 C UNK 0 -2.302 3.471 0.056 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.650 4.229 -1.215 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.931 5.666 -0.966 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.206 6.114 -0.653 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.455 7.441 -0.429 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.448 8.373 -0.507 0.00 0.00 C+0 HETATM 30 O UNK 0 -3.736 9.723 -0.272 0.00 0.00 O+0 HETATM 31 C UNK 0 -2.175 7.956 -0.816 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.942 6.619 -1.038 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.519 3.676 0.931 0.00 0.00 C+0 HETATM 34 O UNK 0 -3.421 4.558 1.825 0.00 0.00 O+0 HETATM 35 N UNK 0 -4.716 2.959 0.807 0.00 0.00 N+0 HETATM 36 C UNK 0 -4.839 1.506 0.802 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.145 1.142 2.258 0.00 0.00 C+0 HETATM 38 C UNK 0 -6.407 1.827 2.630 0.00 0.00 C+0 HETATM 39 N UNK 0 -7.612 1.079 2.731 0.00 0.00 N+0 HETATM 40 O UNK 0 -6.441 3.061 2.862 0.00 0.00 O+0 HETATM 41 C UNK 0 -5.987 1.123 -0.052 0.00 0.00 C+0 HETATM 42 O UNK 0 -6.916 1.977 -0.271 0.00 0.00 O+0 HETATM 43 N UNK 0 -6.121 -0.133 -0.644 0.00 0.00 N+0 HETATM 44 C UNK 0 -5.529 -1.373 -0.235 0.00 0.00 C+0 HETATM 45 C UNK 0 -6.453 -2.175 0.584 0.00 0.00 C+0 HETATM 46 C UNK 0 -7.738 -2.583 -0.049 0.00 0.00 C+0 HETATM 47 C UNK 0 -8.685 -1.531 -0.405 0.00 0.00 C+0 HETATM 48 N UNK 0 -9.603 -1.717 -1.490 0.00 0.00 N+0 HETATM 49 O UNK 0 -8.733 -0.452 0.215 0.00 0.00 O+0 HETATM 50 C UNK 0 -5.007 -2.093 -1.435 0.00 0.00 C+0 HETATM 51 O UNK 0 -4.582 -1.316 -2.356 0.00 0.00 O+0 HETATM 52 N UNK 0 -4.935 -3.455 -1.653 0.00 0.00 N+0 HETATM 53 C UNK 0 -4.295 -4.459 -0.765 0.00 0.00 C+0 HETATM 54 C UNK 0 -5.382 -5.504 -0.594 0.00 0.00 C+0 HETATM 55 O UNK 0 -4.972 -6.558 0.212 0.00 0.00 O+0 HETATM 56 C UNK 0 -3.178 -5.102 -1.502 0.00 0.00 C+0 HETATM 57 O UNK 0 -3.591 -6.045 -2.293 0.00 0.00 O+0 HETATM 58 N UNK 0 -1.822 -4.880 -1.500 0.00 0.00 N+0 HETATM 59 C UNK 0 -0.704 -5.183 -0.684 0.00 0.00 C+0 HETATM 60 C UNK 0 -0.715 -6.381 0.190 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.673 -6.495 1.256 0.00 0.00 C+0 HETATM 62 N UNK 0 -1.817 -7.698 2.032 0.00 0.00 N+0 HETATM 63 O UNK 0 -2.438 -5.575 1.585 0.00 0.00 O+0 HETATM 64 C UNK 0 0.549 -5.353 -1.522 0.00 0.00 C+0 HETATM 65 O UNK 0 0.328 -5.739 -2.700 0.00 0.00 O+0 HETATM 66 N UNK 0 1.860 -5.143 -1.150 0.00 0.00 N+0 HETATM 67 C UNK 0 3.068 -6.010 -1.067 0.00 0.00 C+0 HETATM 68 C UNK 0 3.388 -5.759 0.417 0.00 0.00 C+0 HETATM 69 C UNK 0 2.799 -4.365 0.719 0.00 0.00 C+0 HETATM 70 C UNK 0 2.496 -3.913 -0.678 0.00 0.00 C+0 HETATM 71 C UNK 0 1.733 -2.698 -0.850 0.00 0.00 C+0 HETATM 72 O UNK 0 0.778 -2.773 -1.721 0.00 0.00 O+0 HETATM 73 N UNK 0 1.930 -1.485 -0.179 0.00 0.00 N+0 HETATM 74 H UNK 0 11.704 4.772 -0.133 0.00 0.00 H+0 HETATM 75 H UNK 0 11.083 3.574 -1.281 0.00 0.00 H+0 HETATM 76 H UNK 0 9.941 4.252 -0.085 0.00 0.00 H+0 HETATM 77 H UNK 0 11.839 3.211 1.601 0.00 0.00 H+0 HETATM 78 H UNK 0 12.081 2.074 0.244 0.00 0.00 H+0 HETATM 79 H UNK 0 10.426 1.260 1.858 0.00 0.00 H+0 HETATM 80 H UNK 0 8.366 3.260 1.160 0.00 0.00 H+0 HETATM 81 H UNK 0 9.789 3.908 2.118 0.00 0.00 H+0 HETATM 82 H UNK 0 8.793 2.567 2.773 0.00 0.00 H+0 HETATM 83 H UNK 0 9.303 2.272 -0.842 0.00 0.00 H+0 HETATM 84 H UNK 0 10.247 0.786 -0.582 0.00 0.00 H+0 HETATM 85 H UNK 0 8.543 -0.321 0.649 0.00 0.00 H+0 HETATM 86 H UNK 0 7.985 0.130 -0.968 0.00 0.00 H+0 HETATM 87 H UNK 0 7.154 1.381 1.720 0.00 0.00 H+0 HETATM 88 H UNK 0 6.666 2.032 0.053 0.00 0.00 H+0 HETATM 89 H UNK 0 6.074 -0.645 1.352 0.00 0.00 H+0 HETATM 90 H UNK 0 4.997 0.744 1.057 0.00 0.00 H+0 HETATM 91 H UNK 0 5.349 0.493 -1.437 0.00 0.00 H+0 HETATM 92 H UNK 0 6.339 -0.933 -1.130 0.00 0.00 H+0 HETATM 93 H UNK 0 4.184 -1.619 -1.777 0.00 0.00 H+0 HETATM 94 H UNK 0 4.718 -2.165 -0.100 0.00 0.00 H+0 HETATM 95 H UNK 0 3.310 -0.328 0.874 0.00 0.00 H+0 HETATM 96 H UNK 0 3.085 0.203 -2.133 0.00 0.00 H+0 HETATM 97 H UNK 0 3.590 1.296 -0.821 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.310 1.142 0.026 0.00 0.00 H+0 HETATM 99 H UNK 0 1.465 1.960 1.766 0.00 0.00 H+0 HETATM 100 H UNK 0 2.195 4.249 1.333 0.00 0.00 H+0 HETATM 101 H UNK 0 3.205 2.972 0.693 0.00 0.00 H+0 HETATM 102 H UNK 0 0.835 5.038 -2.259 0.00 0.00 H+0 HETATM 103 H UNK 0 0.254 3.481 -1.678 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.106 5.078 0.695 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.289 2.413 -0.176 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.956 4.122 -2.031 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.632 3.811 -1.594 0.00 0.00 H+0 HETATM 108 H UNK 0 -5.014 5.370 -0.592 0.00 0.00 H+0 HETATM 109 H UNK 0 -5.483 7.753 -0.185 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.667 10.037 -0.045 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.381 8.700 -0.876 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.905 6.352 -1.287 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.652 3.471 0.713 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.896 1.018 0.478 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.306 1.586 2.870 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.216 0.065 2.405 0.00 0.00 H+0 HETATM 117 H UNK 0 -7.672 0.186 3.296 0.00 0.00 H+0 HETATM 118 H UNK 0 -8.484 1.368 2.260 0.00 0.00 H+0 HETATM 119 H UNK 0 -6.723 -0.198 -1.525 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.648 -1.096 0.424 0.00 0.00 H+0 HETATM 121 H UNK 0 -6.760 -1.488 1.446 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.962 -3.013 1.137 0.00 0.00 H+0 HETATM 123 H UNK 0 -7.532 -3.196 -0.989 0.00 0.00 H+0 HETATM 124 H UNK 0 -8.298 -3.288 0.634 0.00 0.00 H+0 HETATM 125 H UNK 0 -9.343 -2.199 -2.376 0.00 0.00 H+0 HETATM 126 H UNK 0 -10.581 -1.363 -1.414 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.356 -3.863 -2.516 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.011 -3.989 0.180 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.261 -5.040 -0.118 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.697 -5.918 -1.577 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.245 -6.375 1.150 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.492 -4.314 -2.406 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.561 -4.299 0.014 0.00 0.00 H+0 HETATM 134 H UNK 0 0.346 -6.531 0.592 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.820 -7.343 -0.424 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.621 -8.306 1.800 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.106 -7.905 2.793 0.00 0.00 H+0 HETATM 138 H UNK 0 3.848 -5.490 -1.638 0.00 0.00 H+0 HETATM 139 H UNK 0 2.901 -7.039 -1.315 0.00 0.00 H+0 HETATM 140 H UNK 0 2.887 -6.531 1.028 0.00 0.00 H+0 HETATM 141 H UNK 0 4.462 -5.777 0.598 0.00 0.00 H+0 HETATM 142 H UNK 0 3.586 -3.774 1.161 0.00 0.00 H+0 HETATM 143 H UNK 0 1.883 -4.459 1.333 0.00 0.00 H+0 HETATM 144 H UNK 0 3.476 -3.850 -1.224 0.00 0.00 H+0 HETATM 145 H UNK 0 1.110 -1.104 0.386 0.00 0.00 H+0 CONECT 1 2 74 75 76 CONECT 2 1 3 77 78 CONECT 3 2 4 5 79 CONECT 4 3 80 81 82 CONECT 5 3 6 83 84 CONECT 6 5 7 85 86 CONECT 7 6 8 87 88 CONECT 8 7 9 89 90 CONECT 9 8 10 91 92 CONECT 10 9 11 93 94 CONECT 11 10 12 73 95 CONECT 12 11 13 96 97 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 98 CONECT 16 15 17 21 99 CONECT 17 16 18 100 101 CONECT 18 17 19 20 CONECT 19 18 102 103 CONECT 20 18 CONECT 21 16 22 23 CONECT 22 21 CONECT 23 21 24 104 CONECT 24 23 25 33 105 CONECT 25 24 26 106 107 CONECT 26 25 27 32 CONECT 27 26 28 108 CONECT 28 27 29 109 CONECT 29 28 30 31 CONECT 30 29 110 CONECT 31 29 32 111 CONECT 32 31 26 112 CONECT 33 24 34 35 CONECT 34 33 CONECT 35 33 36 113 CONECT 36 35 37 41 114 CONECT 37 36 38 115 116 CONECT 38 37 39 40 CONECT 39 38 117 118 CONECT 40 38 CONECT 41 36 42 43 CONECT 42 41 CONECT 43 41 44 119 CONECT 44 43 45 50 120 CONECT 45 44 46 121 122 CONECT 46 45 47 123 124 CONECT 47 46 48 49 CONECT 48 47 125 126 CONECT 49 47 CONECT 50 44 51 52 CONECT 51 50 CONECT 52 50 53 127 CONECT 53 52 54 56 128 CONECT 54 53 55 129 130 CONECT 55 54 131 CONECT 56 53 57 58 CONECT 57 56 CONECT 58 56 59 132 CONECT 59 58 60 64 133 CONECT 60 59 61 134 135 CONECT 61 60 62 63 CONECT 62 61 136 137 CONECT 63 61 CONECT 64 59 65 66 CONECT 65 64 CONECT 66 64 67 70 CONECT 67 66 68 138 139 CONECT 68 67 69 140 141 CONECT 69 68 70 142 143 CONECT 70 69 71 66 144 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 11 145 CONECT 74 1 CONECT 75 1 CONECT 76 1 CONECT 77 2 CONECT 78 2 CONECT 79 3 CONECT 80 4 CONECT 81 4 CONECT 82 4 CONECT 83 5 CONECT 84 5 CONECT 85 6 CONECT 86 6 CONECT 87 7 CONECT 88 7 CONECT 89 8 CONECT 90 8 CONECT 91 9 CONECT 92 9 CONECT 93 10 CONECT 94 10 CONECT 95 11 CONECT 96 12 CONECT 97 12 CONECT 98 15 CONECT 99 16 CONECT 100 17 CONECT 101 17 CONECT 102 19 CONECT 103 19 CONECT 104 23 CONECT 105 24 CONECT 106 25 CONECT 107 25 CONECT 108 27 CONECT 109 28 CONECT 110 30 CONECT 111 31 CONECT 112 32 CONECT 113 35 CONECT 114 36 CONECT 115 37 CONECT 116 37 CONECT 117 39 CONECT 118 39 CONECT 119 43 CONECT 120 44 CONECT 121 45 CONECT 122 45 CONECT 123 46 CONECT 124 46 CONECT 125 48 CONECT 126 48 CONECT 127 52 CONECT 128 53 CONECT 129 54 CONECT 130 54 CONECT 131 55 CONECT 132 58 CONECT 133 59 CONECT 134 60 CONECT 135 60 CONECT 136 62 CONECT 137 62 CONECT 138 67 CONECT 139 67 CONECT 140 68 CONECT 141 68 CONECT 142 69 CONECT 143 69 CONECT 144 70 CONECT 145 73 MASTER 0 0 0 0 0 0 0 0 145 0 294 0 END SMILES for NP0005458 (Mixirin C)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(N([H])C(=O)[C@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H] INCHI for NP0005458 (Mixirin C)InChI=1S/C47H72N12O14/c1-3-25(2)9-6-4-5-7-10-27-20-40(66)53-31(21-37(49)63)43(69)55-30(19-26-12-14-28(61)15-13-26)42(68)56-32(22-38(50)64)44(70)54-29(16-17-36(48)62)41(67)58-34(24-60)45(71)57-33(23-39(51)65)47(73)59-18-8-11-35(59)46(72)52-27/h12-15,25,27,29-35,60-61H,3-11,16-24H2,1-2H3,(H2,48,62)(H2,49,63)(H2,50,64)(H2,51,65)(H,52,72)(H,53,66)(H,54,70)(H,55,69)(H,56,68)(H,57,71)(H,58,67)/t25-,27+,29+,30-,31+,32+,33+,34+,35-/m1/s1 3D Structure for NP0005458 (Mixirin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C47H72N12O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1029.1630 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1028.52910 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3S,7S,10R,13S,16S,19S,22S,27aR)-7,13,22-tris(carbamoylmethyl)-19-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-3-[(7R)-7-methylnonyl]-1,5,8,11,14,17,20,23-octaoxo-hexacosahydro-1H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22-octaazacyclopentacosan-16-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(3S,7S,10R,13S,16S,19S,22S,27aR)-7,13,22-tris(carbamoylmethyl)-19-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-3-[(7R)-7-methylnonyl]-1,5,8,11,14,17,20,23-octaoxo-octadecahydro-2H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22-octaazacyclopentacosan-16-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)CCCCCCC1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@@H]2C(=O)N1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C47H72N12O14/c1-3-25(2)9-6-4-5-7-10-27-20-40(66)53-31(21-37(49)63)43(69)55-30(19-26-12-14-28(61)15-13-26)42(68)56-32(22-38(50)64)44(70)54-29(16-17-36(48)62)41(67)58-34(24-60)45(71)57-33(23-39(51)65)47(73)59-18-8-11-35(59)46(72)52-27/h12-15,25,27,29-35,60-61H,3-11,16-24H2,1-2H3,(H2,48,62)(H2,49,63)(H2,50,64)(H2,51,65)(H,52,72)(H,53,66)(H,54,70)(H,55,69)(H,56,68)(H,57,71)(H,58,67)/t25?,27?,29-,30+,31-,32-,33-,34-,35+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CIJXGEKDXKOIJC-GLFYDVLESA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA001215 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 29213428 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139583427 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
