Showing NP-Card for Totopotensamide A (NP0010703)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 20:07:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:06:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0010703 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Totopotensamide A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Totopotensamide A is found in Streptomyces sp. 1053U.I.1a.1b. Totopotensamide A was first documented in 2012 (PMID: 22439622). Based on a literature review very few articles have been published on Totopotensamide A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0010703 (Totopotensamide A)
Mrv1652307012121333D
163165 0 0 0 0 999 V2000
-14.4619 2.8213 0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0477 2.5728 0.5442 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0010703 (Totopotensamide A)
RDKit 3D
163165 0 0 0 0 0 0 0 0999 V2000
-14.4619 2.8213 0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0477 2.5728 0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8302 2.7649 -0.9651 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.7417 1.7717 -1.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3747 2.3275 -1.1922 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4937 3.1598 -0.4116 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.1379 2.9032 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3658 3.8905 -0.0329 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5766 1.5110 0.1431 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4889 0.7458 0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9826 -0.5015 0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8588 -1.1032 1.7153 C 0 0 0 0 0 0 0 0 0 0 0 0
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-12.2302 -1.0625 3.7745 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.3120 1.5965 1.1819 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9670 2.8809 1.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3031 0.5170 1.0373 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0993 0.4990 -0.0700 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4548 0.6103 0.1445 C 0 0 2 0 0 0 0 0 0 0 0 0
12.9579 1.7188 -0.5146 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3350 1.8408 -0.3238 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8402 3.1336 -0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5821 3.1552 -2.3176 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1170 0.6588 -0.8237 C 0 0 1 0 0 0 0 0 0 0 0 0
15.7771 0.0183 0.2113 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1391 -0.0540 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1261 -0.2972 -1.4781 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4975 0.3769 -2.5198 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1255 -0.6370 -0.3881 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7491 -1.2970 0.6715 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7803 -0.8794 1.3012 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1146 -1.5017 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8616 -1.7274 1.6413 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0494 -3.3586 3.0599 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0720 -4.6644 2.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4446 -3.4748 4.3087 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1662 -2.1778 -2.8256 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1817 -3.1251 -2.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7802 -1.3787 -3.8563 N 0 0 0 0 0 0 0 0 0 0 0 0
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-11.9587 -2.1564 3.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2541 -0.9880 3.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0983 -0.7051 4.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9908 2.4921 4.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5869 -1.6231 -2.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3761 -1.3181 2.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2644 -3.7450 1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5277 -3.0328 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7584 -2.9371 2.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0637 -0.4476 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6751 -1.9884 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1441 -2.8430 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6158 -1.8600 -1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3686 1.2209 1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7634 0.0270 1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3248 1.3670 -1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6043 -0.5670 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7474 0.9887 -2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3346 -0.0098 -2.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2227 2.8811 -1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1478 3.1620 -0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8037 2.3214 1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5398 4.6650 0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8336 4.3796 1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1210 4.3364 -0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8504 0.6740 -0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2152 2.6916 -1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6939 1.2996 2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0691 2.6568 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0031 3.6613 0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5929 3.2760 2.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0113 0.6717 1.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5922 0.7010 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4960 1.9237 0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9263 3.2281 -0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3529 4.0116 -0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0788 3.9564 -2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8026 0.9915 -1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3502 -0.6201 -0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6284 -0.6408 0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6266 0.9347 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5970 -1.1994 -1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7141 -0.1839 -2.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3536 -1.2922 -0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3819 -1.9925 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0665 -0.8920 2.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3229 -0.9335 -0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5280 -2.5503 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0330 -1.6075 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9722 -1.7056 2.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0714 -2.9529 3.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3294 -5.3708 2.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1252 -5.0547 2.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9093 -4.4720 1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.6235 -0.1979 -1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2030 1.3717 -4.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
12 14 2 0
14 15 1 0
14 16 1 0
16 17 1 0
16 18 2 0
18 19 1 0
9 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 2 0
37 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
55 58 1 0
58 59 1 0
59 60 1 0
58 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
51 65 1 0
65 66 1 0
65 67 1 0
32 68 1 0
68 69 1 0
68 70 1 0
23 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
74 75 2 0
74 76 1 0
76 77 1 0
77 78 1 0
78 79 2 0
78 5 1 0
18 10 1 0
63 53 1 0
1 80 1 0
1 81 1 0
1 82 1 0
2 83 1 0
2 84 1 0
3 85 1 6
4 86 1 0
4 87 1 0
4 88 1 0
5 89 1 1
6 90 1 0
9 91 1 1
11 92 1 0
13 93 1 0
15 94 1 0
15 95 1 0
15 96 1 0
17 97 1 0
20 98 1 0
23 99 1 1
24100 1 0
27101 1 6
28102 1 0
28103 1 0
28104 1 0
29105 1 0
32106 1 1
33107 1 0
36108 1 0
36109 1 0
39110 1 6
40111 1 0
40112 1 0
40113 1 0
41114 1 0
41115 1 0
42116 1 6
43117 1 0
43118 1 0
43119 1 0
44120 1 0
44121 1 0
45122 1 1
46123 1 0
46124 1 0
46125 1 0
47126 1 6
48127 1 0
49128 1 1
50129 1 0
50130 1 0
50131 1 0
51132 1 1
53133 1 1
55134 1 1
56135 1 0
56136 1 0
57137 1 0
58138 1 6
60139 1 0
60140 1 0
60141 1 0
61142 1 6
62143 1 0
63144 1 6
64145 1 0
65146 1 1
66147 1 0
66148 1 0
66149 1 0
67150 1 0
68151 1 1
69152 1 0
69153 1 0
69154 1 0
70155 1 0
71156 1 6
72157 1 0
72158 1 0
72159 1 0
73160 1 0
76161 1 0
76162 1 0
77163 1 0
M END
3D SDF for NP0010703 (Totopotensamide A)
Mrv1652307012121333D
163165 0 0 0 0 999 V2000
-14.4619 2.8213 0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0477 2.5728 0.5442 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.8302 2.7649 -0.9651 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.7417 1.7717 -1.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3747 2.3275 -1.1922 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4937 3.1598 -0.4116 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.1379 2.9032 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3658 3.8905 -0.0329 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5766 1.5110 0.1431 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4889 0.7458 0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9826 -0.5015 0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8588 -1.1032 1.7153 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3079 -2.3952 1.5065 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2929 -0.4123 2.8230 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2302 -1.0625 3.7745 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8235 0.8602 2.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2771 1.5468 4.1215 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9550 1.4324 2.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4362 3.0649 2.4398 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.8638 1.0813 -0.9564 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7280 0.0526 -1.8621 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7905 0.4424 -3.1086 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5251 -1.3779 -1.7282 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0672 -1.6380 -1.8614 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2912 -1.9147 -0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9149 -1.8906 0.4140 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8799 -2.2221 -0.6792 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6565 -3.6470 -1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3472 -2.3139 0.6867 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9560 -2.2932 0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2023 -2.2169 -0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2953 -2.3615 2.2242 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0645 -2.7107 2.0143 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1282 -1.8092 2.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9928 -0.5917 2.2349 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5332 -2.3116 1.7809 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5114 -1.2231 1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9851 -0.7292 2.6858 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9564 -0.6853 0.3455 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6291 -1.8908 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9191 0.4521 0.5571 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3581 1.0720 -0.7036 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0493 0.3200 -1.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9499 2.4570 -0.5001 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0964 2.5612 0.4270 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4852 4.0503 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2712 1.7242 0.1076 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8065 2.0612 -1.1156 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3120 1.5965 1.1819 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9670 2.8809 1.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3031 0.5170 1.0373 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0993 0.4990 -0.0700 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4548 0.6103 0.1445 C 0 0 2 0 0 0 0 0 0 0 0 0
12.9579 1.7188 -0.5146 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3350 1.8408 -0.3238 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8402 3.1336 -0.9484 C 0 0 2 0 0 0 0 0 0 0 0 0
14.5821 3.1552 -2.3176 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1170 0.6588 -0.8237 C 0 0 1 0 0 0 0 0 0 0 0 0
15.7771 0.0183 0.2113 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1391 -0.0540 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1261 -0.2972 -1.4781 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4975 0.3769 -2.5198 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1255 -0.6370 -0.3881 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7491 -1.2970 0.6715 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7803 -0.8794 1.3012 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1146 -1.5017 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8616 -1.7274 1.6413 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0494 -3.3586 3.0599 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0720 -4.6644 2.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4446 -3.4748 4.3087 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1662 -2.1778 -2.8256 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1817 -3.1251 -2.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7802 -1.3787 -3.8563 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.0680 -0.8870 -3.9813 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6512 -1.1162 -5.1066 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9086 -0.1303 -3.0339 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.0793 1.2412 -3.4860 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.0875 2.3654 -2.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8374 3.5048 -3.1392 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.4349 3.2215 2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9647 3.5812 0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0423 1.8620 1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8184 1.4874 0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3283 3.1521 1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0190 3.7887 -1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5253 1.6987 -2.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6812 0.7897 -1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7896 2.1044 -1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4085 1.2691 -0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9375 4.0627 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7259 1.7548 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7128 -1.0903 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9911 -2.8974 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9587 -2.1564 3.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2541 -0.9880 3.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0983 -0.7051 4.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9908 2.4921 4.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1013 1.8836 -1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7484 -1.7557 -0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5869 -1.6231 -2.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1955 -1.6108 -1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6935 -4.0476 -1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8343 -3.5879 -2.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4869 -4.2286 -0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9742 -2.3951 1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3761 -1.3181 2.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2644 -3.7450 1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5277 -3.0328 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7584 -2.9371 2.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0637 -0.4476 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6751 -1.9884 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1441 -2.8430 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6158 -1.8600 -1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3686 1.2209 1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7634 0.0270 1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3248 1.3670 -1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6043 -0.5670 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7474 0.9887 -2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3346 -0.0098 -2.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2227 2.8811 -1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1478 3.1620 -0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8037 2.3214 1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5398 4.6650 0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8336 4.3796 1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1210 4.3364 -0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8504 0.6740 -0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2152 2.6916 -1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6939 1.2996 2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0691 2.6568 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0031 3.6613 0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5929 3.2760 2.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0113 0.6717 1.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5922 0.7010 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4960 1.9237 0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9263 3.2281 -0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3529 4.0116 -0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0788 3.9564 -2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8026 0.9915 -1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3502 -0.6201 -0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6284 -0.6408 0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6266 0.9347 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5970 -1.1994 -1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7141 -0.1839 -2.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3536 -1.2922 -0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3819 -1.9925 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0665 -0.8920 2.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3229 -0.9335 -0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5280 -2.5503 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0330 -1.6075 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9722 -1.7056 2.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0714 -2.9529 3.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3294 -5.3708 2.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1252 -5.0547 2.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9093 -4.4720 1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8389 -4.2210 4.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4290 -2.9065 -3.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4747 -3.9190 -2.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0487 -2.5069 -1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7032 -3.5040 -1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0907 -1.1591 -4.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9427 -0.5850 -3.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6235 -0.1979 -1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2030 1.3717 -4.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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3 4 1 0 0 0 0
3 5 1 0 0 0 0
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7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
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12 13 1 0 0 0 0
12 14 2 0 0 0 0
14 15 1 0 0 0 0
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16 18 2 0 0 0 0
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21 22 2 0 0 0 0
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29 30 1 0 0 0 0
30 31 2 0 0 0 0
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32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
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36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 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
55 56 1 0 0 0 0
56 57 1 0 0 0 0
55 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
58 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
51 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
32 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
23 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
78 5 1 0 0 0 0
18 10 1 0 0 0 0
63 53 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
2 83 1 0 0 0 0
2 84 1 0 0 0 0
3 85 1 6 0 0 0
4 86 1 0 0 0 0
4 87 1 0 0 0 0
4 88 1 0 0 0 0
5 89 1 1 0 0 0
6 90 1 0 0 0 0
9 91 1 1 0 0 0
11 92 1 0 0 0 0
13 93 1 0 0 0 0
15 94 1 0 0 0 0
15 95 1 0 0 0 0
15 96 1 0 0 0 0
17 97 1 0 0 0 0
20 98 1 0 0 0 0
23 99 1 1 0 0 0
24100 1 0 0 0 0
27101 1 6 0 0 0
28102 1 0 0 0 0
28103 1 0 0 0 0
28104 1 0 0 0 0
29105 1 0 0 0 0
32106 1 1 0 0 0
33107 1 0 0 0 0
36108 1 0 0 0 0
36109 1 0 0 0 0
39110 1 6 0 0 0
40111 1 0 0 0 0
40112 1 0 0 0 0
40113 1 0 0 0 0
41114 1 0 0 0 0
41115 1 0 0 0 0
42116 1 6 0 0 0
43117 1 0 0 0 0
43118 1 0 0 0 0
43119 1 0 0 0 0
44120 1 0 0 0 0
44121 1 0 0 0 0
45122 1 1 0 0 0
46123 1 0 0 0 0
46124 1 0 0 0 0
46125 1 0 0 0 0
47126 1 6 0 0 0
48127 1 0 0 0 0
49128 1 1 0 0 0
50129 1 0 0 0 0
50130 1 0 0 0 0
50131 1 0 0 0 0
51132 1 1 0 0 0
53133 1 1 0 0 0
55134 1 1 0 0 0
56135 1 0 0 0 0
56136 1 0 0 0 0
57137 1 0 0 0 0
58138 1 6 0 0 0
60139 1 0 0 0 0
60140 1 0 0 0 0
60141 1 0 0 0 0
61142 1 6 0 0 0
62143 1 0 0 0 0
63144 1 6 0 0 0
64145 1 0 0 0 0
65146 1 1 0 0 0
66147 1 0 0 0 0
66148 1 0 0 0 0
66149 1 0 0 0 0
67150 1 0 0 0 0
68151 1 1 0 0 0
69152 1 0 0 0 0
69153 1 0 0 0 0
69154 1 0 0 0 0
70155 1 0 0 0 0
71156 1 6 0 0 0
72157 1 0 0 0 0
72158 1 0 0 0 0
72159 1 0 0 0 0
73160 1 0 0 0 0
76161 1 0 0 0 0
76162 1 0 0 0 0
77163 1 0 0 0 0
M END
> <DATABASE_ID>
NP0010703
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C(C(O[H])=C(Cl)C(=C1[H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C1=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C52H84ClN7O19/c1-13-21(3)37-48(73)54-18-35(67)55-26(8)38(49(74)60-40(51(76)58-37)30-16-32(65)24(6)42(69)36(30)53)59-47(72)27(9)56-50(75)39(28(10)62)57-34(66)17-31(64)22(4)14-20(2)15-23(5)41(68)25(7)45(29(11)63)79-52-44(71)43(70)46(77-12)33(19-61)78-52/h16,20-23,25-29,33,37-41,43-46,52,61-63,65,68-71H,13-15,17-19H2,1-12H3,(H,54,73)(H,55,67)(H,56,75)(H,57,66)(H,58,76)(H,59,72)(H,60,74)/t20-,21-,22+,23-,25-,26+,27-,28+,29+,33+,37-,38+,39+,40+,41+,43+,44+,45-,46+,52-/m0/s1
> <INCHI_KEY>
VQJONPIPGATABZ-QSPCRYKTSA-N
> <FORMULA>
C52H84ClN7O19
> <MOLECULAR_WEIGHT>
1146.72
> <EXACT_MASS>
1145.5510512
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
163
> <JCHEM_AVERAGE_POLARIZABILITY>
118.94874835239594
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4R,6R,8S,9R,10S,11S,12R)-N-[(1R,2R)-1-{[(1S)-1-{[(5S,11R,12R)-5-[(2S)-butan-2-yl]-2-(2-chloro-3,5-dihydroxy-4-methylphenyl)-11-methyl-3,6,9,13-tetraoxo-1,4,7,10-tetraazacyclotridecan-12-yl]carbamoyl}ethyl]carbamoyl}-2-hydroxypropyl]-11-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-9,12-dihydroxy-4,6,8,10-tetramethyl-3-oxotridecanamide
> <ALOGPS_LOGP>
1.46
> <JCHEM_LOGP>
-1.1000754756666684
> <ALOGPS_LOGS>
-3.80
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.789162505905239
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.237484754083429
> <JCHEM_PKA_STRONGEST_BASIC>
-5.9496628920112675
> <JCHEM_POLAR_SURFACE_AREA>
410.29999999999995
> <JCHEM_REFRACTIVITY>
280.82480000000015
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.82e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R,6R,8S,9R,10S,11S,12R)-N-[(1R,2R)-1-{[(1S)-1-{[(5S,11R,12R)-5-[(2S)-butan-2-yl]-2-(2-chloro-3,5-dihydroxy-4-methylphenyl)-11-methyl-3,6,9,13-tetraoxo-1,4,7,10-tetraazacyclotridecan-12-yl]carbamoyl}ethyl]carbamoyl}-2-hydroxypropyl]-11-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-9,12-dihydroxy-4,6,8,10-tetramethyl-3-oxotridecanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0010703 (Totopotensamide A)
RDKit 3D
163165 0 0 0 0 0 0 0 0999 V2000
-14.4619 2.8213 0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0477 2.5728 0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8302 2.7649 -0.9651 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.7417 1.7717 -1.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3747 2.3275 -1.1922 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4937 3.1598 -0.4116 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.1379 2.9032 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3658 3.8905 -0.0329 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5766 1.5110 0.1431 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4889 0.7458 0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9826 -0.5015 0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8588 -1.1032 1.7153 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3079 -2.3952 1.5065 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2929 -0.4123 2.8230 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2302 -1.0625 3.7745 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8235 0.8602 2.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2771 1.5468 4.1215 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9550 1.4324 2.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4362 3.0649 2.4398 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.8638 1.0813 -0.9564 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7280 0.0526 -1.8621 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7905 0.4424 -3.1086 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5251 -1.3779 -1.7282 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0672 -1.6380 -1.8614 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2912 -1.9147 -0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9149 -1.8906 0.4140 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8799 -2.2221 -0.6792 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6565 -3.6470 -1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3472 -2.3139 0.6867 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9560 -2.2932 0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2023 -2.2169 -0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2953 -2.3615 2.2242 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0645 -2.7107 2.0143 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1282 -1.8092 2.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9928 -0.5917 2.2349 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5332 -2.3116 1.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5114 -1.2231 1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9851 -0.7292 2.6858 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9564 -0.6853 0.3455 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6291 -1.8908 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9191 0.4521 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3581 1.0720 -0.7036 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0493 0.3200 -1.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9499 2.4570 -0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0964 2.5612 0.4270 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4852 4.0503 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2712 1.7242 0.1076 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8065 2.0612 -1.1156 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3120 1.5965 1.1819 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9670 2.8809 1.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3031 0.5170 1.0373 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0993 0.4990 -0.0700 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4548 0.6103 0.1445 C 0 0 2 0 0 0 0 0 0 0 0 0
12.9579 1.7188 -0.5146 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3350 1.8408 -0.3238 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8402 3.1336 -0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5821 3.1552 -2.3176 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1170 0.6588 -0.8237 C 0 0 1 0 0 0 0 0 0 0 0 0
15.7771 0.0183 0.2113 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1391 -0.0540 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1261 -0.2972 -1.4781 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4975 0.3769 -2.5198 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1255 -0.6370 -0.3881 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7491 -1.2970 0.6715 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7803 -0.8794 1.3012 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1146 -1.5017 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8616 -1.7274 1.6413 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0494 -3.3586 3.0599 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0720 -4.6644 2.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4446 -3.4748 4.3087 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1662 -2.1778 -2.8256 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1817 -3.1251 -2.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7802 -1.3787 -3.8563 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.0680 -0.8870 -3.9813 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6512 -1.1162 -5.1066 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9086 -0.1303 -3.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0793 1.2412 -3.4860 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.0875 2.3654 -2.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8374 3.5048 -3.1392 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.4349 3.2215 2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9647 3.5812 0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0423 1.8620 1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8184 1.4874 0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3283 3.1521 1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0190 3.7887 -1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5253 1.6987 -2.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6812 0.7897 -1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7896 2.1044 -1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4085 1.2691 -0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9375 4.0627 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7259 1.7548 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7128 -1.0903 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9911 -2.8974 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9587 -2.1564 3.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2541 -0.9880 3.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0983 -0.7051 4.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9908 2.4921 4.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1013 1.8836 -1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7484 -1.7557 -0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5869 -1.6231 -2.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1955 -1.6108 -1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6935 -4.0476 -1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8343 -3.5879 -2.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4869 -4.2286 -0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9742 -2.3951 1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3761 -1.3181 2.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2644 -3.7450 1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5277 -3.0328 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7584 -2.9371 2.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0637 -0.4476 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6751 -1.9884 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1441 -2.8430 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6158 -1.8600 -1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3686 1.2209 1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7634 0.0270 1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3248 1.3670 -1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6043 -0.5670 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7474 0.9887 -2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3346 -0.0098 -2.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2227 2.8811 -1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1478 3.1620 -0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8037 2.3214 1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5398 4.6650 0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8336 4.3796 1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1210 4.3364 -0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8504 0.6740 -0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2152 2.6916 -1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6939 1.2996 2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0691 2.6568 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0031 3.6613 0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5929 3.2760 2.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0113 0.6717 1.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5922 0.7010 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4960 1.9237 0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9263 3.2281 -0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3529 4.0116 -0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0788 3.9564 -2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8026 0.9915 -1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3502 -0.6201 -0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6284 -0.6408 0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6266 0.9347 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5970 -1.1994 -1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7141 -0.1839 -2.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3536 -1.2922 -0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3819 -1.9925 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0665 -0.8920 2.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3229 -0.9335 -0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5280 -2.5503 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0330 -1.6075 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9722 -1.7056 2.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0714 -2.9529 3.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3294 -5.3708 2.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1252 -5.0547 2.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9093 -4.4720 1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8389 -4.2210 4.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4290 -2.9065 -3.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4747 -3.9190 -2.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0487 -2.5069 -1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7032 -3.5040 -1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0907 -1.1591 -4.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9427 -0.5850 -3.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6235 -0.1979 -1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2030 1.3717 -4.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
12 14 2 0
14 15 1 0
14 16 1 0
16 17 1 0
16 18 2 0
18 19 1 0
9 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 2 0
37 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
45 46 1 0
45 47 1 0
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49 51 1 0
51 52 1 0
52 53 1 0
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55 56 1 0
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55 58 1 0
58 59 1 0
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61 62 1 0
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63 64 1 0
51 65 1 0
65 66 1 0
65 67 1 0
32 68 1 0
68 69 1 0
68 70 1 0
23 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
74 75 2 0
74 76 1 0
76 77 1 0
77 78 1 0
78 79 2 0
78 5 1 0
18 10 1 0
63 53 1 0
1 80 1 0
1 81 1 0
1 82 1 0
2 83 1 0
2 84 1 0
3 85 1 6
4 86 1 0
4 87 1 0
4 88 1 0
5 89 1 1
6 90 1 0
9 91 1 1
11 92 1 0
13 93 1 0
15 94 1 0
15 95 1 0
15 96 1 0
17 97 1 0
20 98 1 0
23 99 1 1
24100 1 0
27101 1 6
28102 1 0
28103 1 0
28104 1 0
29105 1 0
32106 1 1
33107 1 0
36108 1 0
36109 1 0
39110 1 6
40111 1 0
40112 1 0
40113 1 0
41114 1 0
41115 1 0
42116 1 6
43117 1 0
43118 1 0
43119 1 0
44120 1 0
44121 1 0
45122 1 1
46123 1 0
46124 1 0
46125 1 0
47126 1 6
48127 1 0
49128 1 1
50129 1 0
50130 1 0
50131 1 0
51132 1 1
53133 1 1
55134 1 1
56135 1 0
56136 1 0
57137 1 0
58138 1 6
60139 1 0
60140 1 0
60141 1 0
61142 1 6
62143 1 0
63144 1 6
64145 1 0
65146 1 1
66147 1 0
66148 1 0
66149 1 0
67150 1 0
68151 1 1
69152 1 0
69153 1 0
69154 1 0
70155 1 0
71156 1 6
72157 1 0
72158 1 0
72159 1 0
73160 1 0
76161 1 0
76162 1 0
77163 1 0
M END
PDB for NP0010703 (Totopotensamide 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 -14.462 2.821 0.952 0.00 0.00 C+0 HETATM 2 C UNK 0 -13.048 2.573 0.544 0.00 0.00 C+0 HETATM 3 C UNK 0 -12.830 2.765 -0.965 0.00 0.00 C+0 HETATM 4 C UNK 0 -13.742 1.772 -1.663 0.00 0.00 C+0 HETATM 5 C UNK 0 -11.375 2.328 -1.192 0.00 0.00 C+0 HETATM 6 N UNK 0 -10.494 3.160 -0.412 0.00 0.00 N+0 HETATM 7 C UNK 0 -9.138 2.903 -0.103 0.00 0.00 C+0 HETATM 8 O UNK 0 -8.366 3.890 -0.033 0.00 0.00 O+0 HETATM 9 C UNK 0 -8.577 1.511 0.143 0.00 0.00 C+0 HETATM 10 C UNK 0 -9.489 0.746 0.946 0.00 0.00 C+0 HETATM 11 C UNK 0 -9.983 -0.501 0.829 0.00 0.00 C+0 HETATM 12 C UNK 0 -10.859 -1.103 1.715 0.00 0.00 C+0 HETATM 13 O UNK 0 -11.308 -2.395 1.506 0.00 0.00 O+0 HETATM 14 C UNK 0 -11.293 -0.412 2.823 0.00 0.00 C+0 HETATM 15 C UNK 0 -12.230 -1.063 3.775 0.00 0.00 C+0 HETATM 16 C UNK 0 -10.823 0.860 2.990 0.00 0.00 C+0 HETATM 17 O UNK 0 -11.277 1.547 4.122 0.00 0.00 O+0 HETATM 18 C UNK 0 -9.955 1.432 2.097 0.00 0.00 C+0 HETATM 19 Cl UNK 0 -9.436 3.065 2.440 0.00 0.00 Cl+0 HETATM 20 N UNK 0 -7.864 1.081 -0.956 0.00 0.00 N+0 HETATM 21 C UNK 0 -7.728 0.053 -1.862 0.00 0.00 C+0 HETATM 22 O UNK 0 -7.790 0.442 -3.109 0.00 0.00 O+0 HETATM 23 C UNK 0 -7.525 -1.378 -1.728 0.00 0.00 C+0 HETATM 24 N UNK 0 -6.067 -1.638 -1.861 0.00 0.00 N+0 HETATM 25 C UNK 0 -5.291 -1.915 -0.705 0.00 0.00 C+0 HETATM 26 O UNK 0 -5.915 -1.891 0.414 0.00 0.00 O+0 HETATM 27 C UNK 0 -3.880 -2.222 -0.679 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.656 -3.647 -1.320 0.00 0.00 C+0 HETATM 29 N UNK 0 -3.347 -2.314 0.687 0.00 0.00 N+0 HETATM 30 C UNK 0 -1.956 -2.293 0.876 0.00 0.00 C+0 HETATM 31 O UNK 0 -1.202 -2.217 -0.133 0.00 0.00 O+0 HETATM 32 C UNK 0 -1.295 -2.361 2.224 0.00 0.00 C+0 HETATM 33 N UNK 0 0.065 -2.711 2.014 0.00 0.00 N+0 HETATM 34 C UNK 0 1.128 -1.809 2.029 0.00 0.00 C+0 HETATM 35 O UNK 0 0.993 -0.592 2.235 0.00 0.00 O+0 HETATM 36 C UNK 0 2.533 -2.312 1.781 0.00 0.00 C+0 HETATM 37 C UNK 0 3.511 -1.223 1.680 0.00 0.00 C+0 HETATM 38 O UNK 0 3.985 -0.729 2.686 0.00 0.00 O+0 HETATM 39 C UNK 0 3.956 -0.685 0.346 0.00 0.00 C+0 HETATM 40 C UNK 0 4.629 -1.891 -0.328 0.00 0.00 C+0 HETATM 41 C UNK 0 4.919 0.452 0.557 0.00 0.00 C+0 HETATM 42 C UNK 0 5.358 1.072 -0.704 0.00 0.00 C+0 HETATM 43 C UNK 0 6.049 0.320 -1.745 0.00 0.00 C+0 HETATM 44 C UNK 0 5.950 2.457 -0.500 0.00 0.00 C+0 HETATM 45 C UNK 0 7.096 2.561 0.427 0.00 0.00 C+0 HETATM 46 C UNK 0 7.485 4.050 0.444 0.00 0.00 C+0 HETATM 47 C UNK 0 8.271 1.724 0.108 0.00 0.00 C+0 HETATM 48 O UNK 0 8.806 2.061 -1.116 0.00 0.00 O+0 HETATM 49 C UNK 0 9.312 1.597 1.182 0.00 0.00 C+0 HETATM 50 C UNK 0 9.967 2.881 1.593 0.00 0.00 C+0 HETATM 51 C UNK 0 10.303 0.517 1.037 0.00 0.00 C+0 HETATM 52 O UNK 0 11.099 0.499 -0.070 0.00 0.00 O+0 HETATM 53 C UNK 0 12.455 0.610 0.145 0.00 0.00 C+0 HETATM 54 O UNK 0 12.958 1.719 -0.515 0.00 0.00 O+0 HETATM 55 C UNK 0 14.335 1.841 -0.324 0.00 0.00 C+0 HETATM 56 C UNK 0 14.840 3.134 -0.948 0.00 0.00 C+0 HETATM 57 O UNK 0 14.582 3.155 -2.318 0.00 0.00 O+0 HETATM 58 C UNK 0 15.117 0.659 -0.824 0.00 0.00 C+0 HETATM 59 O UNK 0 15.777 0.018 0.211 0.00 0.00 O+0 HETATM 60 C UNK 0 17.139 -0.054 -0.023 0.00 0.00 C+0 HETATM 61 C UNK 0 14.126 -0.297 -1.478 0.00 0.00 C+0 HETATM 62 O UNK 0 13.498 0.377 -2.520 0.00 0.00 O+0 HETATM 63 C UNK 0 13.126 -0.637 -0.388 0.00 0.00 C+0 HETATM 64 O UNK 0 13.749 -1.297 0.672 0.00 0.00 O+0 HETATM 65 C UNK 0 9.780 -0.879 1.301 0.00 0.00 C+0 HETATM 66 C UNK 0 9.115 -1.502 0.084 0.00 0.00 C+0 HETATM 67 O UNK 0 10.862 -1.727 1.641 0.00 0.00 O+0 HETATM 68 C UNK 0 -2.049 -3.359 3.060 0.00 0.00 C+0 HETATM 69 C UNK 0 -2.072 -4.664 2.308 0.00 0.00 C+0 HETATM 70 O UNK 0 -1.445 -3.475 4.309 0.00 0.00 O+0 HETATM 71 C UNK 0 -8.166 -2.178 -2.826 0.00 0.00 C+0 HETATM 72 C UNK 0 -9.182 -3.125 -2.165 0.00 0.00 C+0 HETATM 73 N UNK 0 -8.780 -1.379 -3.856 0.00 0.00 N+0 HETATM 74 C UNK 0 -10.068 -0.887 -3.981 0.00 0.00 C+0 HETATM 75 O UNK 0 -10.651 -1.116 -5.107 0.00 0.00 O+0 HETATM 76 C UNK 0 -10.909 -0.130 -3.034 0.00 0.00 C+0 HETATM 77 N UNK 0 -11.079 1.241 -3.486 0.00 0.00 N+0 HETATM 78 C UNK 0 -11.088 2.365 -2.652 0.00 0.00 C+0 HETATM 79 O UNK 0 -10.837 3.505 -3.139 0.00 0.00 O+0 HETATM 80 H UNK 0 -14.435 3.221 2.008 0.00 0.00 H+0 HETATM 81 H UNK 0 -14.965 3.581 0.354 0.00 0.00 H+0 HETATM 82 H UNK 0 -15.042 1.862 1.036 0.00 0.00 H+0 HETATM 83 H UNK 0 -12.818 1.487 0.752 0.00 0.00 H+0 HETATM 84 H UNK 0 -12.328 3.152 1.133 0.00 0.00 H+0 HETATM 85 H UNK 0 -13.019 3.789 -1.282 0.00 0.00 H+0 HETATM 86 H UNK 0 -13.525 1.699 -2.743 0.00 0.00 H+0 HETATM 87 H UNK 0 -13.681 0.790 -1.148 0.00 0.00 H+0 HETATM 88 H UNK 0 -14.790 2.104 -1.581 0.00 0.00 H+0 HETATM 89 H UNK 0 -11.409 1.269 -0.821 0.00 0.00 H+0 HETATM 90 H UNK 0 -10.938 4.063 -0.039 0.00 0.00 H+0 HETATM 91 H UNK 0 -7.726 1.755 0.935 0.00 0.00 H+0 HETATM 92 H UNK 0 -9.713 -1.090 -0.017 0.00 0.00 H+0 HETATM 93 H UNK 0 -10.991 -2.897 0.705 0.00 0.00 H+0 HETATM 94 H UNK 0 -11.959 -2.156 3.771 0.00 0.00 H+0 HETATM 95 H UNK 0 -13.254 -0.988 3.397 0.00 0.00 H+0 HETATM 96 H UNK 0 -12.098 -0.705 4.816 0.00 0.00 H+0 HETATM 97 H UNK 0 -10.991 2.492 4.331 0.00 0.00 H+0 HETATM 98 H UNK 0 -7.101 1.884 -1.221 0.00 0.00 H+0 HETATM 99 H UNK 0 -7.748 -1.756 -0.697 0.00 0.00 H+0 HETATM 100 H UNK 0 -5.587 -1.623 -2.781 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.196 -1.611 -1.263 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.693 -4.048 -1.005 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.834 -3.588 -2.401 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.487 -4.229 -0.870 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.974 -2.395 1.514 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.376 -1.318 2.649 0.00 0.00 H+0 HETATM 107 H UNK 0 0.264 -3.745 1.834 0.00 0.00 H+0 HETATM 108 H UNK 0 2.528 -3.033 0.951 0.00 0.00 H+0 HETATM 109 H UNK 0 2.758 -2.937 2.696 0.00 0.00 H+0 HETATM 110 H UNK 0 3.064 -0.448 -0.230 0.00 0.00 H+0 HETATM 111 H UNK 0 5.675 -1.988 0.053 0.00 0.00 H+0 HETATM 112 H UNK 0 4.144 -2.843 -0.022 0.00 0.00 H+0 HETATM 113 H UNK 0 4.616 -1.860 -1.406 0.00 0.00 H+0 HETATM 114 H UNK 0 4.369 1.221 1.148 0.00 0.00 H+0 HETATM 115 H UNK 0 5.763 0.027 1.155 0.00 0.00 H+0 HETATM 116 H UNK 0 4.325 1.367 -1.210 0.00 0.00 H+0 HETATM 117 H UNK 0 6.604 -0.567 -1.481 0.00 0.00 H+0 HETATM 118 H UNK 0 6.747 0.989 -2.349 0.00 0.00 H+0 HETATM 119 H UNK 0 5.335 -0.010 -2.589 0.00 0.00 H+0 HETATM 120 H UNK 0 6.223 2.881 -1.487 0.00 0.00 H+0 HETATM 121 H UNK 0 5.148 3.162 -0.117 0.00 0.00 H+0 HETATM 122 H UNK 0 6.804 2.321 1.491 0.00 0.00 H+0 HETATM 123 H UNK 0 6.540 4.665 0.285 0.00 0.00 H+0 HETATM 124 H UNK 0 7.834 4.380 1.437 0.00 0.00 H+0 HETATM 125 H UNK 0 8.121 4.336 -0.406 0.00 0.00 H+0 HETATM 126 H UNK 0 7.850 0.674 -0.047 0.00 0.00 H+0 HETATM 127 H UNK 0 8.215 2.692 -1.569 0.00 0.00 H+0 HETATM 128 H UNK 0 8.694 1.300 2.117 0.00 0.00 H+0 HETATM 129 H UNK 0 11.069 2.657 1.795 0.00 0.00 H+0 HETATM 130 H UNK 0 10.003 3.661 0.828 0.00 0.00 H+0 HETATM 131 H UNK 0 9.593 3.276 2.554 0.00 0.00 H+0 HETATM 132 H UNK 0 11.011 0.672 1.972 0.00 0.00 H+0 HETATM 133 H UNK 0 12.592 0.701 1.250 0.00 0.00 H+0 HETATM 134 H UNK 0 14.496 1.924 0.768 0.00 0.00 H+0 HETATM 135 H UNK 0 15.926 3.228 -0.800 0.00 0.00 H+0 HETATM 136 H UNK 0 14.353 4.012 -0.487 0.00 0.00 H+0 HETATM 137 H UNK 0 14.079 3.956 -2.561 0.00 0.00 H+0 HETATM 138 H UNK 0 15.803 0.992 -1.611 0.00 0.00 H+0 HETATM 139 H UNK 0 17.350 -0.620 -0.966 0.00 0.00 H+0 HETATM 140 H UNK 0 17.628 -0.641 0.787 0.00 0.00 H+0 HETATM 141 H UNK 0 17.627 0.935 -0.134 0.00 0.00 H+0 HETATM 142 H UNK 0 14.597 -1.199 -1.872 0.00 0.00 H+0 HETATM 143 H UNK 0 12.714 -0.184 -2.811 0.00 0.00 H+0 HETATM 144 H UNK 0 12.354 -1.292 -0.816 0.00 0.00 H+0 HETATM 145 H UNK 0 14.382 -1.992 0.368 0.00 0.00 H+0 HETATM 146 H UNK 0 9.066 -0.892 2.128 0.00 0.00 H+0 HETATM 147 H UNK 0 9.323 -0.934 -0.842 0.00 0.00 H+0 HETATM 148 H UNK 0 9.528 -2.550 -0.012 0.00 0.00 H+0 HETATM 149 H UNK 0 8.033 -1.607 0.213 0.00 0.00 H+0 HETATM 150 H UNK 0 10.972 -1.706 2.640 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.071 -2.953 3.251 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.329 -5.371 2.695 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.125 -5.055 2.367 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.909 -4.472 1.213 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.839 -4.221 4.810 0.00 0.00 H+0 HETATM 156 H UNK 0 -7.429 -2.906 -3.281 0.00 0.00 H+0 HETATM 157 H UNK 0 -9.475 -3.919 -2.894 0.00 0.00 H+0 HETATM 158 H UNK 0 -10.049 -2.507 -1.879 0.00 0.00 H+0 HETATM 159 H UNK 0 -8.703 -3.504 -1.262 0.00 0.00 H+0 HETATM 160 H UNK 0 -8.091 -1.159 -4.659 0.00 0.00 H+0 HETATM 161 H UNK 0 -11.943 -0.585 -3.082 0.00 0.00 H+0 HETATM 162 H UNK 0 -10.624 -0.198 -1.984 0.00 0.00 H+0 HETATM 163 H UNK 0 -11.203 1.372 -4.510 0.00 0.00 H+0 CONECT 1 2 80 81 82 CONECT 2 1 3 83 84 CONECT 3 2 4 5 85 CONECT 4 3 86 87 88 CONECT 5 3 6 78 89 CONECT 6 5 7 90 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 20 91 CONECT 10 9 11 18 CONECT 11 10 12 92 CONECT 12 11 13 14 CONECT 13 12 93 CONECT 14 12 15 16 CONECT 15 14 94 95 96 CONECT 16 14 17 18 CONECT 17 16 97 CONECT 18 16 19 10 CONECT 19 18 CONECT 20 9 21 98 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 71 99 CONECT 24 23 25 100 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 29 101 CONECT 28 27 102 103 104 CONECT 29 27 30 105 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 68 106 CONECT 33 32 34 107 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 108 109 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 41 110 CONECT 40 39 111 112 113 CONECT 41 39 42 114 115 CONECT 42 41 43 44 116 CONECT 43 42 117 118 119 CONECT 44 42 45 120 121 CONECT 45 44 46 47 122 CONECT 46 45 123 124 125 CONECT 47 45 48 49 126 CONECT 48 47 127 CONECT 49 47 50 51 128 CONECT 50 49 129 130 131 CONECT 51 49 52 65 132 CONECT 52 51 53 CONECT 53 52 54 63 133 CONECT 54 53 55 CONECT 55 54 56 58 134 CONECT 56 55 57 135 136 CONECT 57 56 137 CONECT 58 55 59 61 138 CONECT 59 58 60 CONECT 60 59 139 140 141 CONECT 61 58 62 63 142 CONECT 62 61 143 CONECT 63 61 64 53 144 CONECT 64 63 145 CONECT 65 51 66 67 146 CONECT 66 65 147 148 149 CONECT 67 65 150 CONECT 68 32 69 70 151 CONECT 69 68 152 153 154 CONECT 70 68 155 CONECT 71 23 72 73 156 CONECT 72 71 157 158 159 CONECT 73 71 74 160 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 161 162 CONECT 77 76 78 163 CONECT 78 77 79 5 CONECT 79 78 CONECT 80 1 CONECT 81 1 CONECT 82 1 CONECT 83 2 CONECT 84 2 CONECT 85 3 CONECT 86 4 CONECT 87 4 CONECT 88 4 CONECT 89 5 CONECT 90 6 CONECT 91 9 CONECT 92 11 CONECT 93 13 CONECT 94 15 CONECT 95 15 CONECT 96 15 CONECT 97 17 CONECT 98 20 CONECT 99 23 CONECT 100 24 CONECT 101 27 CONECT 102 28 CONECT 103 28 CONECT 104 28 CONECT 105 29 CONECT 106 32 CONECT 107 33 CONECT 108 36 CONECT 109 36 CONECT 110 39 CONECT 111 40 CONECT 112 40 CONECT 113 40 CONECT 114 41 CONECT 115 41 CONECT 116 42 CONECT 117 43 CONECT 118 43 CONECT 119 43 CONECT 120 44 CONECT 121 44 CONECT 122 45 CONECT 123 46 CONECT 124 46 CONECT 125 46 CONECT 126 47 CONECT 127 48 CONECT 128 49 CONECT 129 50 CONECT 130 50 CONECT 131 50 CONECT 132 51 CONECT 133 53 CONECT 134 55 CONECT 135 56 CONECT 136 56 CONECT 137 57 CONECT 138 58 CONECT 139 60 CONECT 140 60 CONECT 141 60 CONECT 142 61 CONECT 143 62 CONECT 144 63 CONECT 145 64 CONECT 146 65 CONECT 147 66 CONECT 148 66 CONECT 149 66 CONECT 150 67 CONECT 151 68 CONECT 152 69 CONECT 153 69 CONECT 154 69 CONECT 155 70 CONECT 156 71 CONECT 157 72 CONECT 158 72 CONECT 159 72 CONECT 160 73 CONECT 161 76 CONECT 162 76 CONECT 163 77 MASTER 0 0 0 0 0 0 0 0 163 0 330 0 END SMILES for NP0010703 (Totopotensamide A)[H]OC1=C(C(O[H])=C(Cl)C(=C1[H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C1=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0010703 (Totopotensamide A)InChI=1S/C52H84ClN7O19/c1-13-21(3)37-48(73)54-18-35(67)55-26(8)38(49(74)60-40(51(76)58-37)30-16-32(65)24(6)42(69)36(30)53)59-47(72)27(9)56-50(75)39(28(10)62)57-34(66)17-31(64)22(4)14-20(2)15-23(5)41(68)25(7)45(29(11)63)79-52-44(71)43(70)46(77-12)33(19-61)78-52/h16,20-23,25-29,33,37-41,43-46,52,61-63,65,68-71H,13-15,17-19H2,1-12H3,(H,54,73)(H,55,67)(H,56,75)(H,57,66)(H,58,76)(H,59,72)(H,60,74)/t20-,21-,22+,23-,25-,26+,27-,28+,29+,33+,37-,38+,39+,40+,41+,43+,44+,45-,46+,52-/m0/s1 3D Structure for NP0010703 (Totopotensamide A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C52H84ClN7O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1146.7200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1145.55105 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4R,6R,8S,9R,10S,11S,12R)-N-[(1R,2R)-1-{[(1S)-1-{[(5S,11R,12R)-5-[(2S)-butan-2-yl]-2-(2-chloro-3,5-dihydroxy-4-methylphenyl)-11-methyl-3,6,9,13-tetraoxo-1,4,7,10-tetraazacyclotridecan-12-yl]carbamoyl}ethyl]carbamoyl}-2-hydroxypropyl]-11-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-9,12-dihydroxy-4,6,8,10-tetramethyl-3-oxotridecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4R,6R,8S,9R,10S,11S,12R)-N-[(1R,2R)-1-{[(1S)-1-{[(5S,11R,12R)-5-[(2S)-butan-2-yl]-2-(2-chloro-3,5-dihydroxy-4-methylphenyl)-11-methyl-3,6,9,13-tetraoxo-1,4,7,10-tetraazacyclotridecan-12-yl]carbamoyl}ethyl]carbamoyl}-2-hydroxypropyl]-11-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-9,12-dihydroxy-4,6,8,10-tetramethyl-3-oxotridecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)CC(=O)C(C)CC(C)C[C@H](C)[C@@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]2O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)NC(=O)CNC1=O)C1=CC(O)=C(C)C(O)=C1Cl | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H84ClN7O19/c1-13-21(3)37-48(73)54-18-35(67)55-26(8)38(49(74)60-40(51(76)58-37)30-16-32(65)24(6)42(69)36(30)53)59-47(72)27(9)56-50(75)39(28(10)62)57-34(66)17-31(64)22(4)14-20(2)15-23(5)41(68)25(7)45(29(11)63)79-52-44(71)43(70)46(77-12)33(19-61)78-52/h16,20-23,25-29,33,37-41,43-46,52,61-63,65,68-71H,13-15,17-19H2,1-12H3,(H,54,73)(H,55,67)(H,56,75)(H,57,66)(H,58,76)(H,59,72)(H,60,74)/t20?,21-,22?,23-,25-,26+,27-,28+,29+,33+,37-,38+,39+,40+,41+,43+,44+,45-,46+,52-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VQJONPIPGATABZ-QSPCRYKTSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | NPA014743 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 29214365 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 57409240 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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