Showing NP-Card for Mixirin A (NP0005456)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:41:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:52:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005456 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Mixirin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Mixirin A 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]-23-oxo-3-undecyl-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 NP0005456 (Mixirin A)
Mrv1652307012118023D
148150 0 0 0 0 999 V2000
12.0749 0.9725 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1832 0.5378 -0.8306 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1303 -0.9840 -0.8035 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2871 -1.5719 -1.8885 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8408 -1.1233 -1.8579 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2557 -1.5231 -0.5358 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8000 -1.1323 -0.3832 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6072 0.3321 -0.5178 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2219 0.8573 -0.3446 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7123 0.5703 1.0117 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3700 1.0535 1.3933 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1729 0.6029 0.6628 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0675 -0.8864 0.7573 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5698 -1.5851 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4640 -1.7064 -1.3801 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2871 -2.1115 -0.6687 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4092 -3.1788 -0.0303 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4837 -4.1486 0.7144 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4714 -4.8352 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3896 -4.6335 -1.5585 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3604 -5.5782 0.3078 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4947 -2.8017 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1992 -1.8507 1.7073 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7877 -3.3474 1.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8417 -3.4544 0.0436 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7798 -4.6931 -0.8314 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8423 -5.9288 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6480 -6.4949 0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6014 -7.6284 1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7845 -8.2443 1.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7234 -9.4113 2.3065 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9650 -7.6886 1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0322 -6.5355 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0391 -2.2235 -0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9253 -1.5702 -0.9361 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1492 -1.6731 -1.3568 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3036 -0.9708 -0.8666 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5805 -1.3512 -1.6326 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9051 -2.7819 -1.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0480 -3.3253 -2.1594 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1446 -3.5318 -0.8819 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5257 -0.9178 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8467 -1.9852 1.1987 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4341 0.2196 1.4128 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9620 1.5300 1.0256 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0389 2.5963 1.2669 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2851 2.3637 0.4884 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9772 2.4152 -0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9930 2.0375 -1.8904 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8734 2.7731 -1.4220 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8470 1.9327 1.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9119 1.4866 3.1338 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7941 2.7557 1.5735 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0104 2.5508 0.3440 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0980 3.7944 -0.4663 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3748 3.7006 -1.6620 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6572 2.1602 0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3043 0.9678 0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7213 2.9250 1.4979 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2380 4.2532 1.1510 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7823 5.2930 2.1525 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2401 6.6247 1.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5517 7.7953 2.4699 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4860 6.7668 0.7098 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2414 4.3072 1.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5890 4.2297 2.5832 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2452 4.4309 0.4109 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3833 5.3813 0.2633 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1107 5.8576 -1.1602 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2917 4.7451 -1.8229 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4830 3.6339 -0.7637 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6713 2.4752 -1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6053 2.7063 -1.7041 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8920 1.1407 -0.6234 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8073 0.3796 1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1379 0.7194 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0212 2.0452 0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1991 1.0085 -0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6964 0.8867 -1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8756 -1.3528 0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2002 -1.3084 -0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7311 -1.2263 -2.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3884 -2.6574 -1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3317 -1.6820 -2.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8357 -0.0147 -2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8718 -1.1300 0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2794 -2.6400 -0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2045 -1.6762 -1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4285 -1.4743 0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2471 0.8828 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0056 0.6720 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5388 0.5782 -1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3258 1.9844 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8740 -0.5140 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4298 1.1013 1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3555 2.1778 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2227 0.6732 2.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2980 0.9614 1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4461 -1.1761 1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0662 -1.3581 1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2493 -1.6325 -1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8717 -3.8248 -0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1271 -3.4956 1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0726 -4.8600 1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7394 -3.9733 -2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0219 -5.1768 -2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0522 -3.7554 1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8377 -3.5908 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7461 -4.6779 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9129 -4.7647 -1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7328 -5.9880 0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6216 -8.0058 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6625 -10.2767 1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8711 -8.1876 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9831 -6.1095 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1534 -1.7700 -2.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1860 0.1347 -1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4580 -0.8069 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5283 -0.9634 -2.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9654 -3.4129 -1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0079 -3.6602 -3.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7273 0.1726 2.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5439 1.5705 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2920 2.6492 2.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5408 3.5542 1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7255 1.3545 0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0884 3.0853 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9874 2.2927 -1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7528 1.4921 -2.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5121 3.5704 2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4917 1.7415 -0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1761 3.8590 -0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9194 4.7024 0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3902 4.5383 -2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2911 2.5213 2.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5400 4.6083 0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4287 5.0960 3.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8729 5.3628 2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2417 8.4078 2.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5322 8.0179 2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4183 6.1543 1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3240 4.7984 0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5521 6.7996 -1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0602 5.9714 -1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2098 4.9700 -1.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7004 4.4451 -2.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5958 3.4362 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8387 0.3983 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
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 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
17 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 2 0 0 0 0
25 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
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 2 0 0 0 0
37 42 1 0 0 0 0
42 43 2 0 0 0 0
42 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
48 49 1 0 0 0 0
48 50 2 0 0 0 0
45 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
54 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 2 0 0 0 0
60 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
71 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 12 1 0 0 0 0
33 27 1 0 0 0 0
71 67 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
2 79 1 0 0 0 0
3 80 1 0 0 0 0
3 81 1 0 0 0 0
4 82 1 0 0 0 0
4 83 1 0 0 0 0
5 84 1 0 0 0 0
5 85 1 0 0 0 0
6 86 1 0 0 0 0
6 87 1 0 0 0 0
7 88 1 0 0 0 0
7 89 1 0 0 0 0
8 90 1 0 0 0 0
8 91 1 0 0 0 0
9 92 1 0 0 0 0
9 93 1 0 0 0 0
10 94 1 0 0 0 0
10 95 1 0 0 0 0
11 96 1 0 0 0 0
11 97 1 0 0 0 0
12 98 1 1 0 0 0
13 99 1 0 0 0 0
13100 1 0 0 0 0
16101 1 0 0 0 0
17102 1 6 0 0 0
18103 1 0 0 0 0
18104 1 0 0 0 0
20105 1 0 0 0 0
20106 1 0 0 0 0
24107 1 0 0 0 0
25108 1 1 0 0 0
26109 1 0 0 0 0
26110 1 0 0 0 0
28111 1 0 0 0 0
29112 1 0 0 0 0
31113 1 0 0 0 0
32114 1 0 0 0 0
33115 1 0 0 0 0
36116 1 0 0 0 0
37117 1 6 0 0 0
38118 1 0 0 0 0
38119 1 0 0 0 0
40120 1 0 0 0 0
40121 1 0 0 0 0
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45123 1 6 0 0 0
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46125 1 0 0 0 0
47126 1 0 0 0 0
47127 1 0 0 0 0
49128 1 0 0 0 0
49129 1 0 0 0 0
53130 1 0 0 0 0
54131 1 6 0 0 0
55132 1 0 0 0 0
55133 1 0 0 0 0
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59135 1 0 0 0 0
60136 1 6 0 0 0
61137 1 0 0 0 0
61138 1 0 0 0 0
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63140 1 0 0 0 0
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69143 1 0 0 0 0
69144 1 0 0 0 0
70145 1 0 0 0 0
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71147 1 1 0 0 0
74148 1 0 0 0 0
M END
3D MOL for NP0005456 (Mixirin A)
RDKit 3D
148150 0 0 0 0 0 0 0 0999 V2000
12.0749 0.9725 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1832 0.5378 -0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1303 -0.9840 -0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2871 -1.5719 -1.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8408 -1.1233 -1.8579 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2557 -1.5231 -0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8000 -1.1323 -0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6072 0.3321 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2219 0.8573 -0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7123 0.5703 1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3700 1.0535 1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1729 0.6029 0.6628 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0675 -0.8864 0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5698 -1.5851 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4640 -1.7064 -1.3801 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2871 -2.1115 -0.6687 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4092 -3.1788 -0.0303 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4837 -4.1486 0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4714 -4.8352 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3896 -4.6335 -1.5585 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3604 -5.5782 0.3078 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4947 -2.8017 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1992 -1.8507 1.7073 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7877 -3.3474 1.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8417 -3.4544 0.0436 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7798 -4.6931 -0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8423 -5.9288 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6480 -6.4949 0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6014 -7.6284 1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7845 -8.2443 1.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7234 -9.4113 2.3065 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9650 -7.6886 1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0322 -6.5355 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0391 -2.2235 -0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9253 -1.5702 -0.9361 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1492 -1.6731 -1.3568 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3036 -0.9708 -0.8666 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5805 -1.3512 -1.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9051 -2.7819 -1.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0480 -3.3253 -2.1594 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1446 -3.5318 -0.8819 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5257 -0.9178 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8467 -1.9852 1.1987 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4341 0.2196 1.4128 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9620 1.5300 1.0256 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0389 2.5963 1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2851 2.3637 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9772 2.4152 -0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9930 2.0375 -1.8904 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8734 2.7731 -1.4220 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8470 1.9327 1.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9119 1.4866 3.1338 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7941 2.7557 1.5735 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0104 2.5508 0.3440 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0980 3.7944 -0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3748 3.7006 -1.6620 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6572 2.1602 0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3043 0.9678 0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7213 2.9250 1.4979 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2380 4.2532 1.1510 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7823 5.2930 2.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2401 6.6247 1.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5517 7.7953 2.4699 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4860 6.7668 0.7098 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2414 4.3072 1.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5890 4.2297 2.5832 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2452 4.4309 0.4109 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3833 5.3813 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1107 5.8576 -1.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2917 4.7451 -1.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4830 3.6339 -0.7637 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6713 2.4752 -1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6053 2.7063 -1.7041 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8920 1.1407 -0.6234 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8073 0.3796 1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1379 0.7194 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0212 2.0452 0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1991 1.0085 -0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6964 0.8867 -1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8756 -1.3528 0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2002 -1.3084 -0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7311 -1.2263 -2.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3884 -2.6574 -1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3317 -1.6820 -2.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8357 -0.0147 -2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8718 -1.1300 0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2794 -2.6400 -0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2045 -1.6762 -1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4285 -1.4743 0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2471 0.8828 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0056 0.6720 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5388 0.5782 -1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3258 1.9844 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8740 -0.5140 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4298 1.1013 1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3555 2.1778 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2227 0.6732 2.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2980 0.9614 1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4461 -1.1761 1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0662 -1.3581 1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2493 -1.6325 -1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8717 -3.8248 -0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1271 -3.4956 1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0726 -4.8600 1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7394 -3.9733 -2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0219 -5.1768 -2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0522 -3.7554 1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8377 -3.5908 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7461 -4.6779 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9129 -4.7647 -1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7328 -5.9880 0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6216 -8.0058 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6625 -10.2767 1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8711 -8.1876 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9831 -6.1095 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1534 -1.7700 -2.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1860 0.1347 -1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4580 -0.8069 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5283 -0.9634 -2.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9654 -3.4129 -1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0079 -3.6602 -3.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7273 0.1726 2.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5439 1.5705 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2920 2.6492 2.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5408 3.5542 1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7255 1.3545 0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0884 3.0853 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9874 2.2927 -1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7528 1.4921 -2.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5121 3.5704 2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4917 1.7415 -0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1761 3.8590 -0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9194 4.7024 0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3902 4.5383 -2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2911 2.5213 2.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5400 4.6083 0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4287 5.0960 3.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8729 5.3628 2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2417 8.4078 2.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5322 8.0179 2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4183 6.1543 1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3240 4.7984 0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5521 6.7996 -1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0602 5.9714 -1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2098 4.9700 -1.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7004 4.4451 -2.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5958 3.4362 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8387 0.3983 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
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 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 2 0
17 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
30 32 1 0
32 33 2 0
25 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
39 41 2 0
37 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
48 50 2 0
45 51 1 0
51 52 2 0
51 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
54 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
62 64 2 0
60 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
71 72 1 0
72 73 2 0
72 74 1 0
74 12 1 0
33 27 1 0
71 67 1 0
1 75 1 0
1 76 1 0
1 77 1 0
2 78 1 0
2 79 1 0
3 80 1 0
3 81 1 0
4 82 1 0
4 83 1 0
5 84 1 0
5 85 1 0
6 86 1 0
6 87 1 0
7 88 1 0
7 89 1 0
8 90 1 0
8 91 1 0
9 92 1 0
9 93 1 0
10 94 1 0
10 95 1 0
11 96 1 0
11 97 1 0
12 98 1 1
13 99 1 0
13100 1 0
16101 1 0
17102 1 6
18103 1 0
18104 1 0
20105 1 0
20106 1 0
24107 1 0
25108 1 1
26109 1 0
26110 1 0
28111 1 0
29112 1 0
31113 1 0
32114 1 0
33115 1 0
36116 1 0
37117 1 6
38118 1 0
38119 1 0
40120 1 0
40121 1 0
44122 1 0
45123 1 6
46124 1 0
46125 1 0
47126 1 0
47127 1 0
49128 1 0
49129 1 0
53130 1 0
54131 1 6
55132 1 0
55133 1 0
56134 1 0
59135 1 0
60136 1 6
61137 1 0
61138 1 0
63139 1 0
63140 1 0
68141 1 0
68142 1 0
69143 1 0
69144 1 0
70145 1 0
70146 1 0
71147 1 1
74148 1 0
M END
3D SDF for NP0005456 (Mixirin A)
Mrv1652307012118023D
148150 0 0 0 0 999 V2000
12.0749 0.9725 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1832 0.5378 -0.8306 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1303 -0.9840 -0.8035 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2871 -1.5719 -1.8885 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8408 -1.1233 -1.8579 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2557 -1.5231 -0.5358 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8000 -1.1323 -0.3832 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6072 0.3321 -0.5178 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2219 0.8573 -0.3446 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7123 0.5703 1.0117 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3700 1.0535 1.3933 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1729 0.6029 0.6628 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0675 -0.8864 0.7573 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5698 -1.5851 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4640 -1.7064 -1.3801 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2871 -2.1115 -0.6687 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4092 -3.1788 -0.0303 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4837 -4.1486 0.7144 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4714 -4.8352 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3896 -4.6335 -1.5585 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3604 -5.5782 0.3078 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4947 -2.8017 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1992 -1.8507 1.7073 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7877 -3.3474 1.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8417 -3.4544 0.0436 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7798 -4.6931 -0.8314 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8423 -5.9288 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6480 -6.4949 0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6014 -7.6284 1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7845 -8.2443 1.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7234 -9.4113 2.3065 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9650 -7.6886 1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0322 -6.5355 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0391 -2.2235 -0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9253 -1.5702 -0.9361 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1492 -1.6731 -1.3568 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3036 -0.9708 -0.8666 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5805 -1.3512 -1.6326 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9051 -2.7819 -1.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0480 -3.3253 -2.1594 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1446 -3.5318 -0.8819 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5257 -0.9178 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8467 -1.9852 1.1987 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4341 0.2196 1.4128 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9620 1.5300 1.0256 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0389 2.5963 1.2669 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2851 2.3637 0.4884 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9772 2.4152 -0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9930 2.0375 -1.8904 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8734 2.7731 -1.4220 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8470 1.9327 1.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9119 1.4866 3.1338 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7941 2.7557 1.5735 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0104 2.5508 0.3440 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0980 3.7944 -0.4663 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3748 3.7006 -1.6620 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6572 2.1602 0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3043 0.9678 0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7213 2.9250 1.4979 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2380 4.2532 1.1510 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7823 5.2930 2.1525 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2401 6.6247 1.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5517 7.7953 2.4699 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4860 6.7668 0.7098 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2414 4.3072 1.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5890 4.2297 2.5832 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2452 4.4309 0.4109 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3833 5.3813 0.2633 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1107 5.8576 -1.1602 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2917 4.7451 -1.8229 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4830 3.6339 -0.7637 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6713 2.4752 -1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6053 2.7063 -1.7041 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8920 1.1407 -0.6234 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8073 0.3796 1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1379 0.7194 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0212 2.0452 0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1991 1.0085 -0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6964 0.8867 -1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8756 -1.3528 0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2002 -1.3084 -0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7311 -1.2263 -2.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3884 -2.6574 -1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3317 -1.6820 -2.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8357 -0.0147 -2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8718 -1.1300 0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2794 -2.6400 -0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2045 -1.6762 -1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4285 -1.4743 0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2471 0.8828 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0056 0.6720 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5388 0.5782 -1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3258 1.9844 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8740 -0.5140 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4298 1.1013 1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3555 2.1778 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2227 0.6732 2.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2980 0.9614 1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4461 -1.1761 1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0662 -1.3581 1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2493 -1.6325 -1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8717 -3.8248 -0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1271 -3.4956 1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0726 -4.8600 1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7394 -3.9733 -2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0219 -5.1768 -2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0522 -3.7554 1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8377 -3.5908 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7461 -4.6779 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9129 -4.7647 -1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7328 -5.9880 0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6216 -8.0058 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6625 -10.2767 1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8711 -8.1876 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9831 -6.1095 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1534 -1.7700 -2.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1860 0.1347 -1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4580 -0.8069 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5283 -0.9634 -2.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9654 -3.4129 -1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0079 -3.6602 -3.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7273 0.1726 2.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5439 1.5705 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2920 2.6492 2.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5408 3.5542 1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7255 1.3545 0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0884 3.0853 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9874 2.2927 -1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7528 1.4921 -2.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5121 3.5704 2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4917 1.7415 -0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1761 3.8590 -0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9194 4.7024 0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3902 4.5383 -2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2911 2.5213 2.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5400 4.6083 0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4287 5.0960 3.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8729 5.3628 2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2417 8.4078 2.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5322 8.0179 2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4183 6.1543 1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3240 4.7984 0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5521 6.7996 -1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0602 5.9714 -1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2098 4.9700 -1.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7004 4.4451 -2.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5958 3.4362 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8387 0.3983 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
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 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
17 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 2 0 0 0 0
25 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
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 2 0 0 0 0
37 42 1 0 0 0 0
42 43 2 0 0 0 0
42 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
48 49 1 0 0 0 0
48 50 2 0 0 0 0
45 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
54 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 2 0 0 0 0
60 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
71 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 12 1 0 0 0 0
33 27 1 0 0 0 0
71 67 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
2 79 1 0 0 0 0
3 80 1 0 0 0 0
3 81 1 0 0 0 0
4 82 1 0 0 0 0
4 83 1 0 0 0 0
5 84 1 0 0 0 0
5 85 1 0 0 0 0
6 86 1 0 0 0 0
6 87 1 0 0 0 0
7 88 1 0 0 0 0
7 89 1 0 0 0 0
8 90 1 0 0 0 0
8 91 1 0 0 0 0
9 92 1 0 0 0 0
9 93 1 0 0 0 0
10 94 1 0 0 0 0
10 95 1 0 0 0 0
11 96 1 0 0 0 0
11 97 1 0 0 0 0
12 98 1 1 0 0 0
13 99 1 0 0 0 0
13100 1 0 0 0 0
16101 1 0 0 0 0
17102 1 6 0 0 0
18103 1 0 0 0 0
18104 1 0 0 0 0
20105 1 0 0 0 0
20106 1 0 0 0 0
24107 1 0 0 0 0
25108 1 1 0 0 0
26109 1 0 0 0 0
26110 1 0 0 0 0
28111 1 0 0 0 0
29112 1 0 0 0 0
31113 1 0 0 0 0
32114 1 0 0 0 0
33115 1 0 0 0 0
36116 1 0 0 0 0
37117 1 6 0 0 0
38118 1 0 0 0 0
38119 1 0 0 0 0
40120 1 0 0 0 0
40121 1 0 0 0 0
44122 1 0 0 0 0
45123 1 6 0 0 0
46124 1 0 0 0 0
46125 1 0 0 0 0
47126 1 0 0 0 0
47127 1 0 0 0 0
49128 1 0 0 0 0
49129 1 0 0 0 0
53130 1 0 0 0 0
54131 1 6 0 0 0
55132 1 0 0 0 0
55133 1 0 0 0 0
56134 1 0 0 0 0
59135 1 0 0 0 0
60136 1 6 0 0 0
61137 1 0 0 0 0
61138 1 0 0 0 0
63139 1 0 0 0 0
63140 1 0 0 0 0
68141 1 0 0 0 0
68142 1 0 0 0 0
69143 1 0 0 0 0
69144 1 0 0 0 0
70145 1 0 0 0 0
70146 1 0 0 0 0
71147 1 1 0 0 0
74148 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005456
> <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])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C48H74N12O14/c1-2-3-4-5-6-7-8-9-10-12-28-22-41(67)54-32(23-38(50)64)44(70)56-31(21-27-14-16-29(62)17-15-27)43(69)57-33(24-39(51)65)45(71)55-30(18-19-37(49)63)42(68)59-35(26-61)46(72)58-34(25-40(52)66)48(74)60-20-11-13-36(60)47(73)53-28/h14-17,28,30-36,61-62H,2-13,18-26H2,1H3,(H2,49,63)(H2,50,64)(H2,51,65)(H2,52,66)(H,53,73)(H,54,67)(H,55,71)(H,56,70)(H,57,69)(H,58,72)(H,59,68)/t28-,30+,31-,32+,33+,34+,35+,36-/m1/s1
> <INCHI_KEY>
QPLUQODTAQYAFC-XHLBOPMQSA-N
> <FORMULA>
C48H74N12O14
> <MOLECULAR_WEIGHT>
1043.19
> <EXACT_MASS>
1042.544745111
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
148
> <JCHEM_AVERAGE_POLARIZABILITY>
109.20137859354588
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3R,7S,10R,13S,16S,19S,22S,27aR)-7,13,22-tris(carbamoylmethyl)-19-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-1,5,8,11,14,17,20,23-octaoxo-3-undecyl-hexacosahydro-1H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22-octaazacyclopentacosan-16-yl]propanamide
> <ALOGPS_LOGP>
-0.34
> <JCHEM_LOGP>
-4.611528312666667
> <ALOGPS_LOGS>
-4.50
> <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>
260.9546000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.30e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3R,7S,10R,13S,16S,19S,22S,27aR)-7,13,22-tris(carbamoylmethyl)-19-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-1,5,8,11,14,17,20,23-octaoxo-3-undecyl-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 NP0005456 (Mixirin A)
RDKit 3D
148150 0 0 0 0 0 0 0 0999 V2000
12.0749 0.9725 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1832 0.5378 -0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1303 -0.9840 -0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2871 -1.5719 -1.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8408 -1.1233 -1.8579 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2557 -1.5231 -0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8000 -1.1323 -0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6072 0.3321 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2219 0.8573 -0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7123 0.5703 1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3700 1.0535 1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1729 0.6029 0.6628 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0675 -0.8864 0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5698 -1.5851 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4640 -1.7064 -1.3801 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4092 -3.1788 -0.0303 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.4714 -4.8352 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3604 -5.5782 0.3078 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9650 -7.6886 1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0322 -6.5355 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3036 -0.9708 -0.8666 C 0 0 1 0 0 0 0 0 0 0 0 0
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-6.5257 -0.9178 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9620 1.5300 1.0256 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0389 2.5963 1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2851 2.3637 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0104 2.5508 0.3440 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.3043 0.9678 0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7213 2.9250 1.4979 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2380 4.2532 1.1510 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7823 5.2930 2.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2401 6.6247 1.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5517 7.7953 2.4699 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4860 6.7668 0.7098 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2414 4.3072 1.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5890 4.2297 2.5832 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2452 4.4309 0.4109 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3833 5.3813 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1107 5.8576 -1.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2917 4.7451 -1.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4830 3.6339 -0.7637 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6713 2.4752 -1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6053 2.7063 -1.7041 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8920 1.1407 -0.6234 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8073 0.3796 1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1379 0.7194 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0212 2.0452 0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1991 1.0085 -0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6964 0.8867 -1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8756 -1.3528 0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2002 -1.3084 -0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7311 -1.2263 -2.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3884 -2.6574 -1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3317 -1.6820 -2.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8357 -0.0147 -2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8718 -1.1300 0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2794 -2.6400 -0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2045 -1.6762 -1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4285 -1.4743 0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2471 0.8828 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0056 0.6720 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5388 0.5782 -1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3258 1.9844 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8740 -0.5140 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4298 1.1013 1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3555 2.1778 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2227 0.6732 2.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2980 0.9614 1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4461 -1.1761 1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0662 -1.3581 1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2493 -1.6325 -1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8717 -3.8248 -0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1271 -3.4956 1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0726 -4.8600 1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7394 -3.9733 -2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0219 -5.1768 -2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0522 -3.7554 1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8377 -3.5908 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7461 -4.6779 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9129 -4.7647 -1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7328 -5.9880 0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6216 -8.0058 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6625 -10.2767 1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8711 -8.1876 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9831 -6.1095 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1534 -1.7700 -2.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1860 0.1347 -1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4580 -0.8069 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.0079 -3.6602 -3.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.2920 2.6492 2.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5408 3.5542 1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7255 1.3545 0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0884 3.0853 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9874 2.2927 -1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7528 1.4921 -2.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5121 3.5704 2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4917 1.7415 -0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1761 3.8590 -0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9194 4.7024 0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3902 4.5383 -2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2911 2.5213 2.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4287 5.0960 3.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8729 5.3628 2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2417 8.4078 2.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5322 8.0179 2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4183 6.1543 1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3240 4.7984 0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5521 6.7996 -1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0602 5.9714 -1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2098 4.9700 -1.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7004 4.4451 -2.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5958 3.4362 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8387 0.3983 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
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 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 2 0
17 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
30 32 1 0
32 33 2 0
25 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
39 41 2 0
37 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
48 50 2 0
45 51 1 0
51 52 2 0
51 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
54 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
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65 67 1 0
67 68 1 0
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70 71 1 0
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74 12 1 0
33 27 1 0
71 67 1 0
1 75 1 0
1 76 1 0
1 77 1 0
2 78 1 0
2 79 1 0
3 80 1 0
3 81 1 0
4 82 1 0
4 83 1 0
5 84 1 0
5 85 1 0
6 86 1 0
6 87 1 0
7 88 1 0
7 89 1 0
8 90 1 0
8 91 1 0
9 92 1 0
9 93 1 0
10 94 1 0
10 95 1 0
11 96 1 0
11 97 1 0
12 98 1 1
13 99 1 0
13100 1 0
16101 1 0
17102 1 6
18103 1 0
18104 1 0
20105 1 0
20106 1 0
24107 1 0
25108 1 1
26109 1 0
26110 1 0
28111 1 0
29112 1 0
31113 1 0
32114 1 0
33115 1 0
36116 1 0
37117 1 6
38118 1 0
38119 1 0
40120 1 0
40121 1 0
44122 1 0
45123 1 6
46124 1 0
46125 1 0
47126 1 0
47127 1 0
49128 1 0
49129 1 0
53130 1 0
54131 1 6
55132 1 0
55133 1 0
56134 1 0
59135 1 0
60136 1 6
61137 1 0
61138 1 0
63139 1 0
63140 1 0
68141 1 0
68142 1 0
69143 1 0
69144 1 0
70145 1 0
70146 1 0
71147 1 1
74148 1 0
M END
PDB for NP0005456 (Mixirin A)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 12.075 0.973 0.319 0.00 0.00 C+0 HETATM 2 C UNK 0 11.183 0.538 -0.831 0.00 0.00 C+0 HETATM 3 C UNK 0 11.130 -0.984 -0.804 0.00 0.00 C+0 HETATM 4 C UNK 0 10.287 -1.572 -1.889 0.00 0.00 C+0 HETATM 5 C UNK 0 8.841 -1.123 -1.858 0.00 0.00 C+0 HETATM 6 C UNK 0 8.256 -1.523 -0.536 0.00 0.00 C+0 HETATM 7 C UNK 0 6.800 -1.132 -0.383 0.00 0.00 C+0 HETATM 8 C UNK 0 6.607 0.332 -0.518 0.00 0.00 C+0 HETATM 9 C UNK 0 5.222 0.857 -0.345 0.00 0.00 C+0 HETATM 10 C UNK 0 4.712 0.570 1.012 0.00 0.00 C+0 HETATM 11 C UNK 0 3.370 1.054 1.393 0.00 0.00 C+0 HETATM 12 C UNK 0 2.173 0.603 0.663 0.00 0.00 C+0 HETATM 13 C UNK 0 2.067 -0.886 0.757 0.00 0.00 C+0 HETATM 14 C UNK 0 1.570 -1.585 -0.444 0.00 0.00 C+0 HETATM 15 O UNK 0 2.464 -1.706 -1.380 0.00 0.00 O+0 HETATM 16 N UNK 0 0.287 -2.111 -0.669 0.00 0.00 N+0 HETATM 17 C UNK 0 -0.409 -3.179 -0.030 0.00 0.00 C+0 HETATM 18 C UNK 0 0.484 -4.149 0.714 0.00 0.00 C+0 HETATM 19 C UNK 0 1.471 -4.835 -0.157 0.00 0.00 C+0 HETATM 20 N UNK 0 1.390 -4.633 -1.559 0.00 0.00 N+0 HETATM 21 O UNK 0 2.360 -5.578 0.308 0.00 0.00 O+0 HETATM 22 C UNK 0 -1.495 -2.802 0.897 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.199 -1.851 1.707 0.00 0.00 O+0 HETATM 24 N UNK 0 -2.788 -3.347 1.000 0.00 0.00 N+0 HETATM 25 C UNK 0 -3.842 -3.454 0.044 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.780 -4.693 -0.831 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.842 -5.929 -0.009 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.648 -6.495 0.426 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.601 -7.628 1.181 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.785 -8.244 1.530 0.00 0.00 C+0 HETATM 31 O UNK 0 -3.723 -9.411 2.307 0.00 0.00 O+0 HETATM 32 C UNK 0 -4.965 -7.689 1.101 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.032 -6.535 0.333 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.039 -2.224 -0.769 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.925 -1.570 -0.936 0.00 0.00 O+0 HETATM 36 N UNK 0 -5.149 -1.673 -1.357 0.00 0.00 N+0 HETATM 37 C UNK 0 -6.304 -0.971 -0.867 0.00 0.00 C+0 HETATM 38 C UNK 0 -7.580 -1.351 -1.633 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.905 -2.782 -1.536 0.00 0.00 C+0 HETATM 40 N UNK 0 -9.048 -3.325 -2.159 0.00 0.00 N+0 HETATM 41 O UNK 0 -7.145 -3.532 -0.882 0.00 0.00 O+0 HETATM 42 C UNK 0 -6.526 -0.918 0.567 0.00 0.00 C+0 HETATM 43 O UNK 0 -6.847 -1.985 1.199 0.00 0.00 O+0 HETATM 44 N UNK 0 -6.434 0.220 1.413 0.00 0.00 N+0 HETATM 45 C UNK 0 -5.962 1.530 1.026 0.00 0.00 C+0 HETATM 46 C UNK 0 -7.039 2.596 1.267 0.00 0.00 C+0 HETATM 47 C UNK 0 -8.285 2.364 0.488 0.00 0.00 C+0 HETATM 48 C UNK 0 -7.977 2.415 -0.963 0.00 0.00 C+0 HETATM 49 N UNK 0 -8.993 2.038 -1.890 0.00 0.00 N+0 HETATM 50 O UNK 0 -6.873 2.773 -1.422 0.00 0.00 O+0 HETATM 51 C UNK 0 -4.847 1.933 1.965 0.00 0.00 C+0 HETATM 52 O UNK 0 -4.912 1.487 3.134 0.00 0.00 O+0 HETATM 53 N UNK 0 -3.794 2.756 1.573 0.00 0.00 N+0 HETATM 54 C UNK 0 -3.010 2.551 0.344 0.00 0.00 C+0 HETATM 55 C UNK 0 -3.098 3.794 -0.466 0.00 0.00 C+0 HETATM 56 O UNK 0 -2.375 3.701 -1.662 0.00 0.00 O+0 HETATM 57 C UNK 0 -1.657 2.160 0.785 0.00 0.00 C+0 HETATM 58 O UNK 0 -1.304 0.968 0.471 0.00 0.00 O+0 HETATM 59 N UNK 0 -0.721 2.925 1.498 0.00 0.00 N+0 HETATM 60 C UNK 0 -0.238 4.253 1.151 0.00 0.00 C+0 HETATM 61 C UNK 0 -0.782 5.293 2.152 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.240 6.625 1.718 0.00 0.00 C+0 HETATM 63 N UNK 0 -0.552 7.795 2.470 0.00 0.00 N+0 HETATM 64 O UNK 0 0.486 6.767 0.710 0.00 0.00 O+0 HETATM 65 C UNK 0 1.241 4.307 1.369 0.00 0.00 C+0 HETATM 66 O UNK 0 1.589 4.230 2.583 0.00 0.00 O+0 HETATM 67 N UNK 0 2.245 4.431 0.411 0.00 0.00 N+0 HETATM 68 C UNK 0 3.383 5.381 0.263 0.00 0.00 C+0 HETATM 69 C UNK 0 3.111 5.858 -1.160 0.00 0.00 C+0 HETATM 70 C UNK 0 2.292 4.745 -1.823 0.00 0.00 C+0 HETATM 71 C UNK 0 2.483 3.634 -0.764 0.00 0.00 C+0 HETATM 72 C UNK 0 1.671 2.475 -1.018 0.00 0.00 C+0 HETATM 73 O UNK 0 0.605 2.706 -1.704 0.00 0.00 O+0 HETATM 74 N UNK 0 1.892 1.141 -0.623 0.00 0.00 N+0 HETATM 75 H UNK 0 11.807 0.380 1.226 0.00 0.00 H+0 HETATM 76 H UNK 0 13.138 0.719 0.113 0.00 0.00 H+0 HETATM 77 H UNK 0 12.021 2.045 0.514 0.00 0.00 H+0 HETATM 78 H UNK 0 10.199 1.008 -0.768 0.00 0.00 H+0 HETATM 79 H UNK 0 11.696 0.887 -1.764 0.00 0.00 H+0 HETATM 80 H UNK 0 10.876 -1.353 0.209 0.00 0.00 H+0 HETATM 81 H UNK 0 12.200 -1.308 -0.988 0.00 0.00 H+0 HETATM 82 H UNK 0 10.731 -1.226 -2.856 0.00 0.00 H+0 HETATM 83 H UNK 0 10.388 -2.657 -1.869 0.00 0.00 H+0 HETATM 84 H UNK 0 8.332 -1.682 -2.668 0.00 0.00 H+0 HETATM 85 H UNK 0 8.836 -0.015 -2.030 0.00 0.00 H+0 HETATM 86 H UNK 0 8.872 -1.130 0.298 0.00 0.00 H+0 HETATM 87 H UNK 0 8.279 -2.640 -0.496 0.00 0.00 H+0 HETATM 88 H UNK 0 6.205 -1.676 -1.140 0.00 0.00 H+0 HETATM 89 H UNK 0 6.428 -1.474 0.602 0.00 0.00 H+0 HETATM 90 H UNK 0 7.247 0.883 0.239 0.00 0.00 H+0 HETATM 91 H UNK 0 7.006 0.672 -1.520 0.00 0.00 H+0 HETATM 92 H UNK 0 4.539 0.578 -1.171 0.00 0.00 H+0 HETATM 93 H UNK 0 5.326 1.984 -0.418 0.00 0.00 H+0 HETATM 94 H UNK 0 4.874 -0.514 1.330 0.00 0.00 H+0 HETATM 95 H UNK 0 5.430 1.101 1.723 0.00 0.00 H+0 HETATM 96 H UNK 0 3.356 2.178 1.581 0.00 0.00 H+0 HETATM 97 H UNK 0 3.223 0.673 2.461 0.00 0.00 H+0 HETATM 98 H UNK 0 1.298 0.961 1.344 0.00 0.00 H+0 HETATM 99 H UNK 0 1.446 -1.176 1.657 0.00 0.00 H+0 HETATM 100 H UNK 0 3.066 -1.358 1.034 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.249 -1.633 -1.466 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.872 -3.825 -0.850 0.00 0.00 H+0 HETATM 103 H UNK 0 1.127 -3.496 1.383 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.073 -4.860 1.329 0.00 0.00 H+0 HETATM 105 H UNK 0 0.739 -3.973 -2.026 0.00 0.00 H+0 HETATM 106 H UNK 0 2.022 -5.177 -2.205 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.052 -3.755 1.970 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.838 -3.591 0.573 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.746 -4.678 -1.416 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.913 -4.765 -1.475 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.733 -5.988 0.126 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.622 -8.006 1.485 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.663 -10.277 1.766 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.871 -8.188 1.383 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.983 -6.109 0.004 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.153 -1.770 -2.455 0.00 0.00 H+0 HETATM 117 H UNK 0 -6.186 0.135 -1.184 0.00 0.00 H+0 HETATM 118 H UNK 0 -8.458 -0.807 -1.181 0.00 0.00 H+0 HETATM 119 H UNK 0 -7.528 -0.963 -2.680 0.00 0.00 H+0 HETATM 120 H UNK 0 -9.965 -3.413 -1.659 0.00 0.00 H+0 HETATM 121 H UNK 0 -9.008 -3.660 -3.137 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.727 0.173 2.445 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.544 1.571 0.018 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.292 2.649 2.347 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.541 3.554 1.015 0.00 0.00 H+0 HETATM 126 H UNK 0 -8.726 1.355 0.692 0.00 0.00 H+0 HETATM 127 H UNK 0 -9.088 3.085 0.728 0.00 0.00 H+0 HETATM 128 H UNK 0 -9.987 2.293 -1.723 0.00 0.00 H+0 HETATM 129 H UNK 0 -8.753 1.492 -2.756 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.512 3.570 2.159 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.492 1.742 -0.260 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.176 3.859 -0.809 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.919 4.702 0.096 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.390 4.538 -2.181 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.291 2.521 2.387 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.540 4.608 0.173 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.429 5.096 3.184 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.873 5.363 2.126 0.00 0.00 H+0 HETATM 139 H UNK 0 0.242 8.408 2.763 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.532 8.018 2.711 0.00 0.00 H+0 HETATM 141 H UNK 0 3.418 6.154 1.004 0.00 0.00 H+0 HETATM 142 H UNK 0 4.324 4.798 0.290 0.00 0.00 H+0 HETATM 143 H UNK 0 2.552 6.800 -1.126 0.00 0.00 H+0 HETATM 144 H UNK 0 4.060 5.971 -1.734 0.00 0.00 H+0 HETATM 145 H UNK 0 1.210 4.970 -1.808 0.00 0.00 H+0 HETATM 146 H UNK 0 2.700 4.445 -2.789 0.00 0.00 H+0 HETATM 147 H UNK 0 3.596 3.436 -0.856 0.00 0.00 H+0 HETATM 148 H UNK 0 1.839 0.398 -1.402 0.00 0.00 H+0 CONECT 1 2 75 76 77 CONECT 2 1 3 78 79 CONECT 3 2 4 80 81 CONECT 4 3 5 82 83 CONECT 5 4 6 84 85 CONECT 6 5 7 86 87 CONECT 7 6 8 88 89 CONECT 8 7 9 90 91 CONECT 9 8 10 92 93 CONECT 10 9 11 94 95 CONECT 11 10 12 96 97 CONECT 12 11 13 74 98 CONECT 13 12 14 99 100 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 101 CONECT 17 16 18 22 102 CONECT 18 17 19 103 104 CONECT 19 18 20 21 CONECT 20 19 105 106 CONECT 21 19 CONECT 22 17 23 24 CONECT 23 22 CONECT 24 22 25 107 CONECT 25 24 26 34 108 CONECT 26 25 27 109 110 CONECT 27 26 28 33 CONECT 28 27 29 111 CONECT 29 28 30 112 CONECT 30 29 31 32 CONECT 31 30 113 CONECT 32 30 33 114 CONECT 33 32 27 115 CONECT 34 25 35 36 CONECT 35 34 CONECT 36 34 37 116 CONECT 37 36 38 42 117 CONECT 38 37 39 118 119 CONECT 39 38 40 41 CONECT 40 39 120 121 CONECT 41 39 CONECT 42 37 43 44 CONECT 43 42 CONECT 44 42 45 122 CONECT 45 44 46 51 123 CONECT 46 45 47 124 125 CONECT 47 46 48 126 127 CONECT 48 47 49 50 CONECT 49 48 128 129 CONECT 50 48 CONECT 51 45 52 53 CONECT 52 51 CONECT 53 51 54 130 CONECT 54 53 55 57 131 CONECT 55 54 56 132 133 CONECT 56 55 134 CONECT 57 54 58 59 CONECT 58 57 CONECT 59 57 60 135 CONECT 60 59 61 65 136 CONECT 61 60 62 137 138 CONECT 62 61 63 64 CONECT 63 62 139 140 CONECT 64 62 CONECT 65 60 66 67 CONECT 66 65 CONECT 67 65 68 71 CONECT 68 67 69 141 142 CONECT 69 68 70 143 144 CONECT 70 69 71 145 146 CONECT 71 70 72 67 147 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 12 148 CONECT 75 1 CONECT 76 1 CONECT 77 1 CONECT 78 2 CONECT 79 2 CONECT 80 3 CONECT 81 3 CONECT 82 4 CONECT 83 4 CONECT 84 5 CONECT 85 5 CONECT 86 6 CONECT 87 6 CONECT 88 7 CONECT 89 7 CONECT 90 8 CONECT 91 8 CONECT 92 9 CONECT 93 9 CONECT 94 10 CONECT 95 10 CONECT 96 11 CONECT 97 11 CONECT 98 12 CONECT 99 13 CONECT 100 13 CONECT 101 16 CONECT 102 17 CONECT 103 18 CONECT 104 18 CONECT 105 20 CONECT 106 20 CONECT 107 24 CONECT 108 25 CONECT 109 26 CONECT 110 26 CONECT 111 28 CONECT 112 29 CONECT 113 31 CONECT 114 32 CONECT 115 33 CONECT 116 36 CONECT 117 37 CONECT 118 38 CONECT 119 38 CONECT 120 40 CONECT 121 40 CONECT 122 44 CONECT 123 45 CONECT 124 46 CONECT 125 46 CONECT 126 47 CONECT 127 47 CONECT 128 49 CONECT 129 49 CONECT 130 53 CONECT 131 54 CONECT 132 55 CONECT 133 55 CONECT 134 56 CONECT 135 59 CONECT 136 60 CONECT 137 61 CONECT 138 61 CONECT 139 63 CONECT 140 63 CONECT 141 68 CONECT 142 68 CONECT 143 69 CONECT 144 69 CONECT 145 70 CONECT 146 70 CONECT 147 71 CONECT 148 74 MASTER 0 0 0 0 0 0 0 0 148 0 300 0 END SMILES for NP0005456 (Mixirin A)[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])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H] INCHI for NP0005456 (Mixirin A)InChI=1S/C48H74N12O14/c1-2-3-4-5-6-7-8-9-10-12-28-22-41(67)54-32(23-38(50)64)44(70)56-31(21-27-14-16-29(62)17-15-27)43(69)57-33(24-39(51)65)45(71)55-30(18-19-37(49)63)42(68)59-35(26-61)46(72)58-34(25-40(52)66)48(74)60-20-11-13-36(60)47(73)53-28/h14-17,28,30-36,61-62H,2-13,18-26H2,1H3,(H2,49,63)(H2,50,64)(H2,51,65)(H2,52,66)(H,53,73)(H,54,67)(H,55,71)(H,56,70)(H,57,69)(H,58,72)(H,59,68)/t28-,30+,31-,32+,33+,34+,35+,36-/m1/s1 3D Structure for NP0005456 (Mixirin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C48H74N12O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1043.1900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1042.54475 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3R,7S,10R,13S,16S,19S,22S,27aR)-7,13,22-tris(carbamoylmethyl)-19-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-1,5,8,11,14,17,20,23-octaoxo-3-undecyl-hexacosahydro-1H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22-octaazacyclopentacosan-16-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(3R,7S,10R,13S,16S,19S,22S,27aR)-7,13,22-tris(carbamoylmethyl)-19-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-1,5,8,11,14,17,20,23-octaoxo-3-undecyl-octadecahydro-2H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22-octaazacyclopentacosan-16-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCC1CC(=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/C48H74N12O14/c1-2-3-4-5-6-7-8-9-10-12-28-22-41(67)54-32(23-38(50)64)44(70)56-31(21-27-14-16-29(62)17-15-27)43(69)57-33(24-39(51)65)45(71)55-30(18-19-37(49)63)42(68)59-35(26-61)46(72)58-34(25-40(52)66)48(74)60-20-11-13-36(60)47(73)53-28/h14-17,28,30-36,61-62H,2-13,18-26H2,1H3,(H2,49,63)(H2,50,64)(H2,51,65)(H2,52,66)(H,53,73)(H,54,67)(H,55,71)(H,56,70)(H,57,69)(H,58,72)(H,59,68)/t28?,30-,31+,32-,33-,34-,35-,36+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QPLUQODTAQYAFC-XHLBOPMQSA-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 | NPA007490 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 10191805 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 21579641 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
