Showing NP-Card for Balticidin A (NP0012961)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 22:28:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:13:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0012961 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Balticidin A | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Balticidin A is found in Anabaena cylindrica Bio33. It was first documented in 2014 (PMID: 24937366). Based on a literature review very few articles have been published on Balticidin A. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0012961 (Balticidin A)
Mrv1652307012122013D
243246 0 0 0 0 999 V2000
4.9211 8.2416 2.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2175 6.8477 1.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
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121241 1 0 0 0 0
122242 1 1 0 0 0
123243 1 0 0 0 0
M END
3D MOL for NP0012961 (Balticidin A)
RDKit 3D
243246 0 0 0 0 0 0 0 0999 V2000
4.9211 8.2416 2.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2175 6.8477 1.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5850 6.1908 0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9722 6.7981 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2642 7.7907 -0.0278 O 0 0 0 0 0 0 0 0 0 0 0 0
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1126 1 0
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11131 1 6
12132 1 0
15133 1 6
16134 1 0
19135 1 1
20136 1 0
23137 1 1
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27142 1 0
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30148 1 0
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119239 1 0
120240 1 1
121241 1 0
122242 1 1
123243 1 0
M END
3D SDF for NP0012961 (Balticidin A)
Mrv1652307012122013D
243246 0 0 0 0 999 V2000
4.9211 8.2416 2.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2175 6.8477 1.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5850 6.1908 0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2308 6.2927 0.1640 N 0 0 2 0 0 0 0 0 0 0 0 0
1.9722 6.7981 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2642 7.7907 -0.0278 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4199 5.5675 -1.0301 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1751 5.1138 -0.6489 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2365 4.8063 0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4813 5.0419 1.7010 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5912 4.3405 0.9358 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6561 3.1435 1.6947 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8561 2.3177 1.7378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8189 2.7163 1.1255 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8469 1.0784 2.4763 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3008 0.9990 3.8092 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2985 -0.2561 4.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5539 -1.3072 3.7917 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0040 -0.2947 5.9110 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7398 -1.6887 6.1534 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4414 -2.8082 5.8112 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5353 -2.8098 5.2099 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8046 -4.2180 6.1393 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6579 -3.9564 6.9567 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4194 -4.7125 4.8116 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1682 -4.9738 5.0145 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8944 -4.6365 3.8161 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9520 -3.1395 3.4854 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1612 -2.4286 4.0154 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4343 -1.3198 2.9343 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7948 -1.7152 2.3015 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7772 -3.0457 1.7498 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1302 -3.2296 0.3547 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1924 -2.7237 -0.5538 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2861 -3.0575 -1.9597 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8138 -2.6517 -2.7213 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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2.8122 -2.5755 -5.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3440 -6.5155 -1.6874 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5668 -5.8114 -2.4415 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.7107 -6.8277 -2.6870 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2068 -7.9350 -3.3550 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2169 -7.2348 -1.3357 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0810 -8.3573 -1.4835 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1981 -7.6405 -0.3435 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7804 -7.4810 0.9132 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8382 0.5588 6.2027 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4446 1.8822 6.8814 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1235 0.0675 7.3371 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4335 1.1670 3.0097 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3977 1.9647 4.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7553 -0.1333 3.3573 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5408 5.4055 1.5473 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2905 5.2341 3.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8514 5.0430 1.3073 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4691 6.1477 -2.3927 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7308 6.8528 -2.3772 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7108 5.1637 -3.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9833 5.2431 -4.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2121 4.4346 -5.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2377 3.4687 -5.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5303 2.6454 -6.6979 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9800 3.3876 -4.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6802 4.2445 -3.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8182 4.7323 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9696 4.6542 -0.8422 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7674 3.6565 1.2020 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7764 2.2701 1.0164 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9227 1.4148 0.9409 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8988 1.6771 -0.1245 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8867 2.7658 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6419 3.3244 -0.8734 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0004 3.1711 1.3676 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7616 1.7343 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1990 1.2000 -1.0793 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3872 1.8289 0.2264 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2354 1.3348 -0.2743 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6049 1.4183 -1.5775 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1791 1.7679 -2.5729 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9958 2.8822 -2.1621 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8463 3.4563 -4.1036 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5011 4.6738 -4.4801 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0265 4.5081 -4.5706 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5417 5.7182 -5.3715 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4194 5.3445 -6.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2599 5.1430 -7.5783 N 0 0 0 0 0 0 0 0 0 0 0 0
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5.8878 8.7609 1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4551 8.6599 0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1625 8.3773 2.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2276 6.4363 1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7787 6.5929 1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2457 4.8264 -0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0290 3.1299 -4.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1522 5.0669 -5.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3296 3.6063 -5.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4252 4.7024 -3.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5285 6.0457 -5.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8011 6.5631 -5.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9329 4.1117 -7.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6987 5.8374 -8.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6889 6.0459 -1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4082 0.7614 -2.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8492 1.2853 -4.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1903 -0.3379 -5.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1125 1.0442 -5.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0763 -1.9171 -1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0022 -4.4373 -2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4057 -4.6935 -4.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6053 -5.9899 -2.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2141 -6.1806 -4.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6787 -4.4321 -1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4251 -4.3018 -0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0343 -2.0817 -0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1929 -3.2097 -2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5726 -0.4747 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1817 -0.7420 -3.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
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11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
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20 21 1 0 0 0 0
21 22 2 0 0 0 0
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26 27 1 0 0 0 0
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33 34 1 0 0 0 0
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46 47 1 0 0 0 0
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48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
50 54 1 0 0 0 0
54 55 1 0 0 0 0
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56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
46 60 1 0 0 0 0
60 61 1 0 0 0 0
19 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
15 65 1 0 0 0 0
65 66 1 0 0 0 0
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11 68 1 0 0 0 0
68 69 1 0 0 0 0
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71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 2 0 0 0 0
74 75 1 0 0 0 0
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76 77 1 0 0 0 0
76 78 1 0 0 0 0
78 79 2 0 0 0 0
3 80 1 0 0 0 0
80 81 2 0 0 0 0
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85 86 1 0 0 0 0
86 87 1 0 0 0 0
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92 93 1 0 0 0 0
93 94 2 0 0 0 0
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98 99 2 0 0 0 0
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100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
104106 2 0 0 0 0
101107 1 0 0 0 0
107108 2 0 0 0 0
107109 1 0 0 0 0
97110 1 0 0 0 0
110111 1 0 0 0 0
110112 1 0 0 0 0
112113 1 0 0 0 0
113114 1 0 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
115118 1 0 0 0 0
118119 1 0 0 0 0
118120 1 0 0 0 0
120121 1 0 0 0 0
120122 1 0 0 0 0
122123 1 0 0 0 0
60 41 1 0 0 0 0
79 73 1 0 0 0 0
122113 1 0 0 0 0
58 48 1 0 0 0 0
1124 1 0 0 0 0
1125 1 0 0 0 0
1126 1 0 0 0 0
2127 1 0 0 0 0
4128 1 0 0 0 0
7129 1 6 0 0 0
8130 1 0 0 0 0
11131 1 6 0 0 0
12132 1 0 0 0 0
15133 1 6 0 0 0
16134 1 0 0 0 0
19135 1 1 0 0 0
20136 1 0 0 0 0
23137 1 1 0 0 0
24138 1 0 0 0 0
25139 1 6 0 0 0
26140 1 0 0 0 0
26141 1 0 0 0 0
27142 1 0 0 0 0
27143 1 0 0 0 0
28144 1 0 0 0 0
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29146 1 0 0 0 0
29147 1 0 0 0 0
30148 1 0 0 0 0
30149 1 0 0 0 0
31150 1 0 0 0 0
31151 1 0 0 0 0
32152 1 0 0 0 0
32153 1 0 0 0 0
33154 1 0 0 0 0
33155 1 0 0 0 0
34156 1 0 0 0 0
34157 1 0 0 0 0
35158 1 1 0 0 0
37159 1 0 0 0 0
37160 1 0 0 0 0
38161 1 0 0 0 0
38162 1 0 0 0 0
39163 1 0 0 0 0
39164 1 0 0 0 0
39165 1 0 0 0 0
41166 1 6 0 0 0
43167 1 0 0 0 0
43168 1 0 0 0 0
44169 1 1 0 0 0
45170 1 0 0 0 0
46171 1 1 0 0 0
48172 1 1 0 0 0
50173 1 1 0 0 0
53174 1 0 0 0 0
54175 1 6 0 0 0
55176 1 0 0 0 0
56177 1 1 0 0 0
57178 1 0 0 0 0
58179 1 6 0 0 0
59180 1 0 0 0 0
60181 1 6 0 0 0
61182 1 0 0 0 0
62183 1 6 0 0 0
63184 1 0 0 0 0
63185 1 0 0 0 0
63186 1 0 0 0 0
64187 1 0 0 0 0
65188 1 6 0 0 0
66189 1 0 0 0 0
66190 1 0 0 0 0
66191 1 0 0 0 0
67192 1 0 0 0 0
68193 1 6 0 0 0
69194 1 0 0 0 0
69195 1 0 0 0 0
69196 1 0 0 0 0
70197 1 0 0 0 0
71198 1 6 0 0 0
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74200 1 0 0 0 0
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77202 1 0 0 0 0
78203 1 0 0 0 0
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82205 1 0 0 0 0
83206 1 1 0 0 0
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84208 1 0 0 0 0
85209 1 0 0 0 0
85210 1 0 0 0 0
87211 1 0 0 0 0
87212 1 0 0 0 0
91213 1 0 0 0 0
92214 1 0 0 0 0
92215 1 0 0 0 0
96216 1 0 0 0 0
96217 1 0 0 0 0
96218 1 0 0 0 0
97219 1 6 0 0 0
100220 1 0 0 0 0
101221 1 6 0 0 0
102222 1 0 0 0 0
102223 1 0 0 0 0
103224 1 0 0 0 0
103225 1 0 0 0 0
105226 1 0 0 0 0
105227 1 0 0 0 0
109228 1 0 0 0 0
110229 1 1 0 0 0
111230 1 0 0 0 0
111231 1 0 0 0 0
111232 1 0 0 0 0
113233 1 1 0 0 0
115234 1 1 0 0 0
116235 1 0 0 0 0
116236 1 0 0 0 0
117237 1 0 0 0 0
118238 1 1 0 0 0
119239 1 0 0 0 0
120240 1 1 0 0 0
121241 1 0 0 0 0
122242 1 1 0 0 0
123243 1 0 0 0 0
M END
> <DATABASE_ID>
NP0012961
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C(\N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(O[H])[C@]([H])(O[C@]1([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C(=O)O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[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])(Cl)C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])[C@@]([H])(O[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])=C(/[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C75H120ClN11O36/c1-8-17-36(76)18-15-13-11-10-12-14-16-19-42(120-73-60(105)61(41(93)30-118-73)122-75-59(104)56(101)57(102)62(123-75)72(116)117)54(99)70(113)85-49(33(5)91)66(109)83-47(31(3)89)65(108)84-48(32(4)90)67(110)86-50(52(97)35-20-22-37(92)23-21-35)68(111)80-38(9-2)64(107)81-39(24-26-44(77)94)63(106)79-28-46(96)87(7)51(69(112)82-40(71(114)115)25-27-45(78)95)34(6)119-74-58(103)55(100)53(98)43(29-88)121-74/h9,20-23,31-34,36,39-43,47-62,73-75,88-93,97-105H,8,10-19,24-30H2,1-7H3,(H2,77,94)(H2,78,95)(H,79,106)(H,80,111)(H,81,107)(H,82,112)(H,83,109)(H,84,108)(H,85,113)(H,86,110)(H,114,115)(H,116,117)/b38-9-/t31-,32-,33+,34+,36+,39+,40-,41+,42+,43+,47-,48-,49-,50-,51-,52-,53+,54+,55-,56-,57+,58-,59+,60-,61+,62-,73-,74+,75+/m0/s1
> <INCHI_KEY>
MZBSSWIGTROORG-KYMJDTGUSA-N
> <FORMULA>
C75H120ClN11O36
> <MOLECULAR_WEIGHT>
1787.28
> <EXACT_MASS>
1785.7585969
> <JCHEM_ACCEPTOR_COUNT>
36
> <JCHEM_ATOM_COUNT>
243
> <JCHEM_AVERAGE_POLARIZABILITY>
173.24555345744503
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
27
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-6-{[(2S,3S,4R,5R)-2-{[(1R,2R,12R)-1-{[(1S,2R)-1-{[(1S,2S)-1-{[(1S,2S)-1-{[(1S,2S)-1-{[(1Z)-1-{[(1R)-3-carbamoyl-1-[({[(1S,2R)-1-{[(1S)-3-carbamoyl-1-carboxypropyl]carbamoyl}-2-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl](methyl)carbamoyl}methyl)carbamoyl]propyl]carbamoyl}prop-1-en-1-yl]carbamoyl}-2-hydroxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-12-chloro-1-hydroxypentadecan-2-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
> <JCHEM_LOGP>
-9.322476527333334
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.677185462301085
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.01278296982117
> <JCHEM_PKA_STRONGEST_BASIC>
-5.959441690547426
> <JCHEM_POLAR_SURFACE_AREA>
772.7200000000004
> <JCHEM_REFRACTIVITY>
414.8571000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
52
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6R)-6-{[(2S,3S,4R,5R)-2-{[(1R,2R,12R)-1-{[(1S,2R)-1-{[(1S,2S)-1-{[(1S,2S)-1-{[(1S,2S)-1-{[(1Z)-1-{[(1R)-3-carbamoyl-1-[({[(1S,2R)-1-{[(1S)-3-carbamoyl-1-carboxypropyl]carbamoyl}-2-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl](methyl)carbamoyl}methyl)carbamoyl]propyl]carbamoyl}prop-1-en-1-yl]carbamoyl}-2-hydroxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-12-chloro-1-hydroxypentadecan-2-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0012961 (Balticidin A)
RDKit 3D
243246 0 0 0 0 0 0 0 0999 V2000
4.9211 8.2416 2.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2175 6.8477 1.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5850 6.1908 0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2308 6.2927 0.1640 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9722 6.7981 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2642 7.7907 -0.0278 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4199 5.5675 -1.0301 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1751 5.1138 -0.6489 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2365 4.8063 0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4813 5.0419 1.7010 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5912 4.3405 0.9358 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6561 3.1435 1.6947 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8561 2.3177 1.7378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8189 2.7163 1.1255 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8469 1.0784 2.4763 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3008 0.9990 3.8092 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2985 -0.2561 4.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5539 -1.3072 3.7917 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0040 -0.2947 5.9110 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7398 -1.6887 6.1534 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4414 -2.8082 5.8112 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5353 -2.8098 5.2099 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8046 -4.2180 6.1393 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6579 -3.9564 6.9567 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4194 -4.7125 4.8116 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1682 -4.9738 5.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8944 -4.6365 3.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9520 -3.1395 3.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1612 -2.4286 4.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4343 -1.3198 2.9343 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7948 -1.7152 2.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7772 -3.0457 1.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1302 -3.2296 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1924 -2.7237 -0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2861 -3.0575 -1.9597 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8138 -2.6517 -2.7213 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.1521 -2.5606 -2.8818 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8104 -2.7053 -4.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8122 -2.5755 -5.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7675 -5.8455 4.4317 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3711 -6.7857 3.8074 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5987 -7.9106 4.0194 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9890 -9.0120 3.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3726 -8.8147 1.9450 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2102 -9.3949 0.9714 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1114 -7.3501 1.6299 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0738 -7.3351 0.2449 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0680 -6.6719 -0.3743 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3440 -6.5155 -1.6874 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5668 -5.8114 -2.4415 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0228 -5.6207 -3.8029 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3010 -6.6506 -4.4632 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2420 -4.3483 -4.3257 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7107 -6.8277 -2.6870 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2068 -7.9350 -3.3550 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2169 -7.2348 -1.3357 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0810 -8.3573 -1.4835 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1981 -7.6405 -0.3435 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7804 -7.4810 0.9132 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1120 -6.4182 2.2135 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7539 -5.1461 2.0665 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8382 0.5588 6.2027 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4446 1.8822 6.8814 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1235 0.0675 7.3371 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4335 1.1670 3.0097 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3977 1.9647 4.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7553 -0.1333 3.3573 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5408 5.4055 1.5473 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2905 5.2341 3.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8514 5.0430 1.3073 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4691 6.1477 -2.3927 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7308 6.8528 -2.3772 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7108 5.1637 -3.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9833 5.2431 -4.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2121 4.4346 -5.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2377 3.4687 -5.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5303 2.6454 -6.6979 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9800 3.3876 -4.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6802 4.2445 -3.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8182 4.7323 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9696 4.6542 -0.8422 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7674 3.6565 1.2020 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7764 2.2701 1.0164 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9227 1.4148 0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8988 1.6771 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8867 2.7658 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6419 3.3244 -0.8734 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0004 3.1711 1.3676 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7616 1.7343 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1990 1.2000 -1.0793 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3872 1.8289 0.2264 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2354 1.3348 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6049 1.4183 -1.5775 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1791 1.7679 -2.5729 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7958 1.0176 -1.6957 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4605 0.3393 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4214 1.2078 -2.9331 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1878 2.6206 -3.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9958 2.8822 -2.1621 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0012961 (Balticidin 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 4.921 8.242 2.019 0.00 0.00 C+0 HETATM 2 C UNK 0 5.218 6.848 1.458 0.00 0.00 C+0 HETATM 3 C UNK 0 4.585 6.191 0.785 0.00 0.00 C+0 HETATM 4 N UNK 0 3.231 6.293 0.164 0.00 0.00 N+0 HETATM 5 C UNK 0 1.972 6.798 -0.213 0.00 0.00 C+0 HETATM 6 O UNK 0 1.264 7.791 -0.028 0.00 0.00 O+0 HETATM 7 C UNK 0 1.420 5.567 -1.030 0.00 0.00 C+0 HETATM 8 N UNK 0 0.175 5.114 -0.649 0.00 0.00 N+0 HETATM 9 C UNK 0 -0.237 4.806 0.749 0.00 0.00 C+0 HETATM 10 O UNK 0 0.481 5.042 1.701 0.00 0.00 O+0 HETATM 11 C UNK 0 -1.591 4.340 0.936 0.00 0.00 C+0 HETATM 12 N UNK 0 -1.656 3.143 1.695 0.00 0.00 N+0 HETATM 13 C UNK 0 -2.856 2.318 1.738 0.00 0.00 C+0 HETATM 14 O UNK 0 -3.819 2.716 1.125 0.00 0.00 O+0 HETATM 15 C UNK 0 -2.847 1.078 2.476 0.00 0.00 C+0 HETATM 16 N UNK 0 -2.301 0.999 3.809 0.00 0.00 N+0 HETATM 17 C UNK 0 -2.299 -0.256 4.397 0.00 0.00 C+0 HETATM 18 O UNK 0 -2.554 -1.307 3.792 0.00 0.00 O+0 HETATM 19 C UNK 0 -2.004 -0.295 5.911 0.00 0.00 C+0 HETATM 20 N UNK 0 -1.740 -1.689 6.153 0.00 0.00 N+0 HETATM 21 C UNK 0 -2.441 -2.808 5.811 0.00 0.00 C+0 HETATM 22 O UNK 0 -3.535 -2.810 5.210 0.00 0.00 O+0 HETATM 23 C UNK 0 -1.805 -4.218 6.139 0.00 0.00 C+0 HETATM 24 O UNK 0 -0.658 -3.956 6.957 0.00 0.00 O+0 HETATM 25 C UNK 0 -1.419 -4.713 4.812 0.00 0.00 C+0 HETATM 26 C UNK 0 0.168 -4.974 5.014 0.00 0.00 C+0 HETATM 27 C UNK 0 0.894 -4.636 3.816 0.00 0.00 C+0 HETATM 28 C UNK 0 0.952 -3.139 3.485 0.00 0.00 C+0 HETATM 29 C UNK 0 2.161 -2.429 4.015 0.00 0.00 C+0 HETATM 30 C UNK 0 2.434 -1.320 2.934 0.00 0.00 C+0 HETATM 31 C UNK 0 3.795 -1.715 2.301 0.00 0.00 C+0 HETATM 32 C UNK 0 3.777 -3.046 1.750 0.00 0.00 C+0 HETATM 33 C UNK 0 3.130 -3.230 0.355 0.00 0.00 C+0 HETATM 34 C UNK 0 4.192 -2.724 -0.554 0.00 0.00 C+0 HETATM 35 C UNK 0 4.286 -3.058 -1.960 0.00 0.00 C+0 HETATM 36 Cl UNK 0 5.814 -2.652 -2.721 0.00 0.00 Cl+0 HETATM 37 C UNK 0 3.152 -2.561 -2.882 0.00 0.00 C+0 HETATM 38 C UNK 0 3.810 -2.705 -4.271 0.00 0.00 C+0 HETATM 39 C UNK 0 2.812 -2.575 -5.347 0.00 0.00 C+0 HETATM 40 O UNK 0 -1.768 -5.846 4.432 0.00 0.00 O+0 HETATM 41 C UNK 0 -2.371 -6.786 3.807 0.00 0.00 C+0 HETATM 42 O UNK 0 -1.599 -7.911 4.019 0.00 0.00 O+0 HETATM 43 C UNK 0 -1.989 -9.012 3.315 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.373 -8.815 1.945 0.00 0.00 C+0 HETATM 45 O UNK 0 -2.210 -9.395 0.971 0.00 0.00 O+0 HETATM 46 C UNK 0 -1.111 -7.350 1.630 0.00 0.00 C+0 HETATM 47 O UNK 0 -1.074 -7.335 0.245 0.00 0.00 O+0 HETATM 48 C UNK 0 -0.068 -6.672 -0.374 0.00 0.00 C+0 HETATM 49 O UNK 0 -0.344 -6.516 -1.687 0.00 0.00 O+0 HETATM 50 C UNK 0 0.567 -5.811 -2.442 0.00 0.00 C+0 HETATM 51 C UNK 0 -0.023 -5.621 -3.803 0.00 0.00 C+0 HETATM 52 O UNK 0 -0.301 -6.651 -4.463 0.00 0.00 O+0 HETATM 53 O UNK 0 -0.242 -4.348 -4.326 0.00 0.00 O+0 HETATM 54 C UNK 0 1.711 -6.828 -2.687 0.00 0.00 C+0 HETATM 55 O UNK 0 1.207 -7.935 -3.355 0.00 0.00 O+0 HETATM 56 C UNK 0 2.217 -7.235 -1.336 0.00 0.00 C+0 HETATM 57 O UNK 0 3.081 -8.357 -1.484 0.00 0.00 O+0 HETATM 58 C UNK 0 1.198 -7.641 -0.344 0.00 0.00 C+0 HETATM 59 O UNK 0 1.780 -7.481 0.913 0.00 0.00 O+0 HETATM 60 C UNK 0 -2.112 -6.418 2.213 0.00 0.00 C+0 HETATM 61 O UNK 0 -1.754 -5.146 2.067 0.00 0.00 O+0 HETATM 62 C UNK 0 -0.838 0.559 6.203 0.00 0.00 C+0 HETATM 63 C UNK 0 -1.445 1.882 6.881 0.00 0.00 C+0 HETATM 64 O UNK 0 -0.124 0.068 7.337 0.00 0.00 O+0 HETATM 65 C UNK 0 -4.434 1.167 3.010 0.00 0.00 C+0 HETATM 66 C UNK 0 -4.398 1.965 4.321 0.00 0.00 C+0 HETATM 67 O UNK 0 -4.755 -0.133 3.357 0.00 0.00 O+0 HETATM 68 C UNK 0 -2.541 5.406 1.547 0.00 0.00 C+0 HETATM 69 C UNK 0 -2.291 5.234 3.071 0.00 0.00 C+0 HETATM 70 O UNK 0 -3.851 5.043 1.307 0.00 0.00 O+0 HETATM 71 C UNK 0 1.469 6.148 -2.393 0.00 0.00 C+0 HETATM 72 O UNK 0 2.731 6.853 -2.377 0.00 0.00 O+0 HETATM 73 C UNK 0 1.711 5.164 -3.481 0.00 0.00 C+0 HETATM 74 C UNK 0 0.983 5.243 -4.652 0.00 0.00 C+0 HETATM 75 C UNK 0 1.212 4.435 -5.713 0.00 0.00 C+0 HETATM 76 C UNK 0 2.238 3.469 -5.659 0.00 0.00 C+0 HETATM 77 O UNK 0 2.530 2.645 -6.698 0.00 0.00 O+0 HETATM 78 C UNK 0 2.980 3.388 -4.476 0.00 0.00 C+0 HETATM 79 C UNK 0 2.680 4.245 -3.388 0.00 0.00 C+0 HETATM 80 C UNK 0 4.818 4.732 0.377 0.00 0.00 C+0 HETATM 81 O UNK 0 4.970 4.654 -0.842 0.00 0.00 O+0 HETATM 82 N UNK 0 4.767 3.656 1.202 0.00 0.00 N+0 HETATM 83 C UNK 0 4.776 2.270 1.016 0.00 0.00 C+0 HETATM 84 C UNK 0 5.923 1.415 0.941 0.00 0.00 C+0 HETATM 85 C UNK 0 6.899 1.677 -0.125 0.00 0.00 C+0 HETATM 86 C UNK 0 7.887 2.766 0.172 0.00 0.00 C+0 HETATM 87 N UNK 0 8.642 3.324 -0.873 0.00 0.00 N+0 HETATM 88 O UNK 0 8.000 3.171 1.368 0.00 0.00 O+0 HETATM 89 C UNK 0 3.762 1.734 -0.049 0.00 0.00 C+0 HETATM 90 O UNK 0 4.199 1.200 -1.079 0.00 0.00 O+0 HETATM 91 N UNK 0 2.387 1.829 0.226 0.00 0.00 N+0 HETATM 92 C UNK 0 1.235 1.335 -0.274 0.00 0.00 C+0 HETATM 93 C UNK 0 0.605 1.418 -1.577 0.00 0.00 C+0 HETATM 94 O UNK 0 1.179 1.768 -2.573 0.00 0.00 O+0 HETATM 95 N UNK 0 -0.796 1.018 -1.696 0.00 0.00 N+0 HETATM 96 C UNK 0 -1.460 0.339 -0.635 0.00 0.00 C+0 HETATM 97 C UNK 0 -1.421 1.208 -2.933 0.00 0.00 C+0 HETATM 98 C UNK 0 -2.188 2.621 -3.030 0.00 0.00 C+0 HETATM 99 O UNK 0 -2.996 2.882 -2.162 0.00 0.00 O+0 HETATM 100 N UNK 0 -1.846 3.456 -4.104 0.00 0.00 N+0 HETATM 101 C UNK 0 -2.501 4.674 -4.480 0.00 0.00 C+0 HETATM 102 C UNK 0 -4.027 4.508 -4.571 0.00 0.00 C+0 HETATM 103 C UNK 0 -4.542 5.718 -5.372 0.00 0.00 C+0 HETATM 104 C UNK 0 -4.419 5.345 -6.834 0.00 0.00 C+0 HETATM 105 N UNK 0 -3.260 5.143 -7.578 0.00 0.00 N+0 HETATM 106 O UNK 0 -5.527 5.230 -7.500 0.00 0.00 O+0 HETATM 107 C UNK 0 -2.379 5.762 -3.435 0.00 0.00 C+0 HETATM 108 O UNK 0 -1.675 6.780 -3.560 0.00 0.00 O+0 HETATM 109 O UNK 0 -3.066 5.606 -2.240 0.00 0.00 O+0 HETATM 110 C UNK 0 -2.578 0.309 -3.174 0.00 0.00 C+0 HETATM 111 C UNK 0 -2.999 0.669 -4.671 0.00 0.00 C+0 HETATM 112 O UNK 0 -2.581 -0.960 -3.227 0.00 0.00 O+0 HETATM 113 C UNK 0 -3.203 -1.885 -2.496 0.00 0.00 C+0 HETATM 114 O UNK 0 -3.553 -2.895 -3.306 0.00 0.00 O+0 HETATM 115 C UNK 0 -3.904 -4.027 -2.639 0.00 0.00 C+0 HETATM 116 C UNK 0 -4.475 -5.073 -3.578 0.00 0.00 C+0 HETATM 117 O UNK 0 -3.471 -5.255 -4.559 0.00 0.00 O+0 HETATM 118 C UNK 0 -4.888 -3.665 -1.526 0.00 0.00 C+0 HETATM 119 O UNK 0 -4.261 -3.763 -0.279 0.00 0.00 O+0 HETATM 120 C UNK 0 -5.527 -2.339 -1.748 0.00 0.00 C+0 HETATM 121 O UNK 0 -6.649 -2.538 -2.611 0.00 0.00 O+0 HETATM 122 C UNK 0 -4.703 -1.212 -2.248 0.00 0.00 C+0 HETATM 123 O UNK 0 -5.171 -0.710 -3.402 0.00 0.00 O+0 HETATM 124 H UNK 0 5.888 8.761 1.983 0.00 0.00 H+0 HETATM 125 H UNK 0 4.455 8.660 0.955 0.00 0.00 H+0 HETATM 126 H UNK 0 4.162 8.377 2.671 0.00 0.00 H+0 HETATM 127 H UNK 0 6.228 6.436 1.911 0.00 0.00 H+0 HETATM 128 H UNK 0 2.779 6.593 1.479 0.00 0.00 H+0 HETATM 129 H UNK 0 2.246 4.826 -0.891 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.559 4.831 -1.381 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.131 4.123 -0.042 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.836 2.918 2.309 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.933 0.120 1.996 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.803 1.804 4.247 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.935 0.056 6.369 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.919 -1.803 6.834 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.484 -4.697 6.791 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.111 -3.223 6.673 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.502 -3.978 4.027 0.00 0.00 H+0 HETATM 140 H UNK 0 0.151 -6.207 4.839 0.00 0.00 H+0 HETATM 141 H UNK 0 0.509 -4.918 5.966 0.00 0.00 H+0 HETATM 142 H UNK 0 2.028 -4.818 4.069 0.00 0.00 H+0 HETATM 143 H UNK 0 0.801 -5.141 2.868 0.00 0.00 H+0 HETATM 144 H UNK 0 0.151 -2.674 4.285 0.00 0.00 H+0 HETATM 145 H UNK 0 0.515 -2.824 2.595 0.00 0.00 H+0 HETATM 146 H UNK 0 2.084 -1.867 4.937 0.00 0.00 H+0 HETATM 147 H UNK 0 3.019 -3.105 4.120 0.00 0.00 H+0 HETATM 148 H UNK 0 1.705 -1.434 2.134 0.00 0.00 H+0 HETATM 149 H UNK 0 2.506 -0.355 3.336 0.00 0.00 H+0 HETATM 150 H UNK 0 4.577 -1.364 2.940 0.00 0.00 H+0 HETATM 151 H UNK 0 3.807 -0.990 1.402 0.00 0.00 H+0 HETATM 152 H UNK 0 4.899 -3.337 1.585 0.00 0.00 H+0 HETATM 153 H UNK 0 3.384 -3.883 2.345 0.00 0.00 H+0 HETATM 154 H UNK 0 2.216 -2.622 0.395 0.00 0.00 H+0 HETATM 155 H UNK 0 2.896 -4.300 0.200 0.00 0.00 H+0 HETATM 156 H UNK 0 5.150 -2.401 -0.076 0.00 0.00 H+0 HETATM 157 H UNK 0 3.755 -1.546 -0.679 0.00 0.00 H+0 HETATM 158 H UNK 0 4.106 -4.239 -1.966 0.00 0.00 H+0 HETATM 159 H UNK 0 2.295 -3.252 -2.891 0.00 0.00 H+0 HETATM 160 H UNK 0 2.891 -1.535 -2.649 0.00 0.00 H+0 HETATM 161 H UNK 0 4.418 -1.648 -4.258 0.00 0.00 H+0 HETATM 162 H UNK 0 4.561 -3.458 -4.277 0.00 0.00 H+0 HETATM 163 H UNK 0 2.587 -3.627 -5.703 0.00 0.00 H+0 HETATM 164 H UNK 0 1.865 -2.137 -4.994 0.00 0.00 H+0 HETATM 165 H UNK 0 3.252 -2.017 -6.214 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.375 -6.799 3.658 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.615 -9.921 3.826 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.086 -9.003 3.212 0.00 0.00 H+0 HETATM 169 H UNK 0 -0.396 -9.318 1.872 0.00 0.00 H+0 HETATM 170 H UNK 0 -3.069 -8.914 1.017 0.00 0.00 H+0 HETATM 171 H UNK 0 -0.158 -7.021 2.076 0.00 0.00 H+0 HETATM 172 H UNK 0 0.293 -5.816 0.191 0.00 0.00 H+0 HETATM 173 H UNK 0 0.945 -4.922 -1.970 0.00 0.00 H+0 HETATM 174 H UNK 0 -0.913 -4.284 -5.087 0.00 0.00 H+0 HETATM 175 H UNK 0 2.502 -6.303 -3.230 0.00 0.00 H+0 HETATM 176 H UNK 0 1.911 -8.191 -4.035 0.00 0.00 H+0 HETATM 177 H UNK 0 2.864 -6.439 -0.924 0.00 0.00 H+0 HETATM 178 H UNK 0 3.527 -8.281 -2.337 0.00 0.00 H+0 HETATM 179 H UNK 0 0.789 -8.639 -0.437 0.00 0.00 H+0 HETATM 180 H UNK 0 2.297 -6.643 0.900 0.00 0.00 H+0 HETATM 181 H UNK 0 -3.045 -6.571 1.683 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.539 -4.544 1.931 0.00 0.00 H+0 HETATM 183 H UNK 0 -0.149 0.886 5.458 0.00 0.00 H+0 HETATM 184 H UNK 0 -1.393 2.671 6.167 0.00 0.00 H+0 HETATM 185 H UNK 0 -0.967 2.056 7.839 0.00 0.00 H+0 HETATM 186 H UNK 0 -2.523 1.602 7.103 0.00 0.00 H+0 HETATM 187 H UNK 0 -0.241 0.527 8.157 0.00 0.00 H+0 HETATM 188 H UNK 0 -4.982 1.637 2.283 0.00 0.00 H+0 HETATM 189 H UNK 0 -4.840 1.222 5.108 0.00 0.00 H+0 HETATM 190 H UNK 0 -5.076 2.811 4.353 0.00 0.00 H+0 HETATM 191 H UNK 0 -3.371 2.153 4.633 0.00 0.00 H+0 HETATM 192 H UNK 0 -5.760 -0.153 3.428 0.00 0.00 H+0 HETATM 193 H UNK 0 -2.261 6.378 1.208 0.00 0.00 H+0 HETATM 194 H UNK 0 -3.055 4.484 3.450 0.00 0.00 H+0 HETATM 195 H UNK 0 -1.305 4.802 3.239 0.00 0.00 H+0 HETATM 196 H UNK 0 -2.406 6.187 3.590 0.00 0.00 H+0 HETATM 197 H UNK 0 -4.504 5.443 1.875 0.00 0.00 H+0 HETATM 198 H UNK 0 0.690 6.863 -2.590 0.00 0.00 H+0 HETATM 199 H UNK 0 3.445 6.298 -2.695 0.00 0.00 H+0 HETATM 200 H UNK 0 0.210 5.974 -4.798 0.00 0.00 H+0 HETATM 201 H UNK 0 0.666 4.543 -6.628 0.00 0.00 H+0 HETATM 202 H UNK 0 2.167 1.752 -6.926 0.00 0.00 H+0 HETATM 203 H UNK 0 3.736 2.671 -4.387 0.00 0.00 H+0 HETATM 204 H UNK 0 3.280 4.058 -2.517 0.00 0.00 H+0 HETATM 205 H UNK 0 4.702 3.922 2.309 0.00 0.00 H+0 HETATM 206 H UNK 0 4.160 1.869 1.940 0.00 0.00 H+0 HETATM 207 H UNK 0 6.472 1.503 1.923 0.00 0.00 H+0 HETATM 208 H UNK 0 5.621 0.333 0.857 0.00 0.00 H+0 HETATM 209 H UNK 0 6.295 2.112 -1.058 0.00 0.00 H+0 HETATM 210 H UNK 0 7.341 0.806 -0.603 0.00 0.00 H+0 HETATM 211 H UNK 0 9.655 3.176 -0.920 0.00 0.00 H+0 HETATM 212 H UNK 0 8.146 3.915 -1.567 0.00 0.00 H+0 HETATM 213 H UNK 0 2.247 2.679 1.012 0.00 0.00 H+0 HETATM 214 H UNK 0 1.599 0.122 -0.314 0.00 0.00 H+0 HETATM 215 H UNK 0 0.539 1.170 0.607 0.00 0.00 H+0 HETATM 216 H UNK 0 -1.124 0.518 0.384 0.00 0.00 H+0 HETATM 217 H UNK 0 -1.153 -0.772 -0.790 0.00 0.00 H+0 HETATM 218 H UNK 0 -2.540 0.481 -0.695 0.00 0.00 H+0 HETATM 219 H UNK 0 -0.720 1.334 -3.755 0.00 0.00 H+0 HETATM 220 H UNK 0 -1.029 3.130 -4.750 0.00 0.00 H+0 HETATM 221 H UNK 0 -2.152 5.067 -5.420 0.00 0.00 H+0 HETATM 222 H UNK 0 -4.330 3.606 -5.039 0.00 0.00 H+0 HETATM 223 H UNK 0 -4.425 4.702 -3.537 0.00 0.00 H+0 HETATM 224 H UNK 0 -5.529 6.046 -5.149 0.00 0.00 H+0 HETATM 225 H UNK 0 -3.801 6.563 -5.273 0.00 0.00 H+0 HETATM 226 H UNK 0 -2.933 4.112 -7.609 0.00 0.00 H+0 HETATM 227 H UNK 0 -2.699 5.837 -8.101 0.00 0.00 H+0 HETATM 228 H UNK 0 -2.689 6.046 -1.421 0.00 0.00 H+0 HETATM 229 H UNK 0 -3.408 0.761 -2.537 0.00 0.00 H+0 HETATM 230 H UNK 0 -3.849 1.285 -4.726 0.00 0.00 H+0 HETATM 231 H UNK 0 -3.190 -0.338 -5.182 0.00 0.00 H+0 HETATM 232 H UNK 0 -2.112 1.044 -5.195 0.00 0.00 H+0 HETATM 233 H UNK 0 -3.076 -1.917 -1.462 0.00 0.00 H+0 HETATM 234 H UNK 0 -3.002 -4.437 -2.177 0.00 0.00 H+0 HETATM 235 H UNK 0 -5.406 -4.694 -4.012 0.00 0.00 H+0 HETATM 236 H UNK 0 -4.605 -5.990 -2.975 0.00 0.00 H+0 HETATM 237 H UNK 0 -3.214 -6.181 -4.537 0.00 0.00 H+0 HETATM 238 H UNK 0 -5.679 -4.432 -1.567 0.00 0.00 H+0 HETATM 239 H UNK 0 -3.425 -4.302 -0.344 0.00 0.00 H+0 HETATM 240 H UNK 0 -6.034 -2.082 -0.759 0.00 0.00 H+0 HETATM 241 H UNK 0 -7.193 -3.210 -2.175 0.00 0.00 H+0 HETATM 242 H UNK 0 -4.573 -0.475 -1.462 0.00 0.00 H+0 HETATM 243 H UNK 0 -6.182 -0.742 -3.442 0.00 0.00 H+0 CONECT 1 2 124 125 126 CONECT 2 1 3 127 CONECT 3 2 4 80 CONECT 4 3 5 128 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 71 129 CONECT 8 7 9 130 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 68 131 CONECT 12 11 13 132 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 65 133 CONECT 16 15 17 134 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 62 135 CONECT 20 19 21 136 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 25 137 CONECT 24 23 138 CONECT 25 23 26 40 139 CONECT 26 25 27 140 141 CONECT 27 26 28 142 143 CONECT 28 27 29 144 145 CONECT 29 28 30 146 147 CONECT 30 29 31 148 149 CONECT 31 30 32 150 151 CONECT 32 31 33 152 153 CONECT 33 32 34 154 155 CONECT 34 33 35 156 157 CONECT 35 34 36 37 158 CONECT 36 35 CONECT 37 35 38 159 160 CONECT 38 37 39 161 162 CONECT 39 38 163 164 165 CONECT 40 25 41 CONECT 41 40 42 60 166 CONECT 42 41 43 CONECT 43 42 44 167 168 CONECT 44 43 45 46 169 CONECT 45 44 170 CONECT 46 44 47 60 171 CONECT 47 46 48 CONECT 48 47 49 58 172 CONECT 49 48 50 CONECT 50 49 51 54 173 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 174 CONECT 54 50 55 56 175 CONECT 55 54 176 CONECT 56 54 57 58 177 CONECT 57 56 178 CONECT 58 56 59 48 179 CONECT 59 58 180 CONECT 60 46 61 41 181 CONECT 61 60 182 CONECT 62 19 63 64 183 CONECT 63 62 184 185 186 CONECT 64 62 187 CONECT 65 15 66 67 188 CONECT 66 65 189 190 191 CONECT 67 65 192 CONECT 68 11 69 70 193 CONECT 69 68 194 195 196 CONECT 70 68 197 CONECT 71 7 72 73 198 CONECT 72 71 199 CONECT 73 71 74 79 CONECT 74 73 75 200 CONECT 75 74 76 201 CONECT 76 75 77 78 CONECT 77 76 202 CONECT 78 76 79 203 CONECT 79 78 73 204 CONECT 80 3 81 82 CONECT 81 80 CONECT 82 80 83 205 CONECT 83 82 84 89 206 CONECT 84 83 85 207 208 CONECT 85 84 86 209 210 CONECT 86 85 87 88 CONECT 87 86 211 212 CONECT 88 86 CONECT 89 83 90 91 CONECT 90 89 CONECT 91 89 92 213 CONECT 92 91 93 214 215 CONECT 93 92 94 95 CONECT 94 93 CONECT 95 93 96 97 CONECT 96 95 216 217 218 CONECT 97 95 98 110 219 CONECT 98 97 99 100 CONECT 99 98 CONECT 100 98 101 220 CONECT 101 100 102 107 221 CONECT 102 101 103 222 223 CONECT 103 102 104 224 225 CONECT 104 103 105 106 CONECT 105 104 226 227 CONECT 106 104 CONECT 107 101 108 109 CONECT 108 107 CONECT 109 107 228 CONECT 110 97 111 112 229 CONECT 111 110 230 231 232 CONECT 112 110 113 CONECT 113 112 114 122 233 CONECT 114 113 115 CONECT 115 114 116 118 234 CONECT 116 115 117 235 236 CONECT 117 116 237 CONECT 118 115 119 120 238 CONECT 119 118 239 CONECT 120 118 121 122 240 CONECT 121 120 241 CONECT 122 120 123 113 242 CONECT 123 122 243 CONECT 124 1 CONECT 125 1 CONECT 126 1 CONECT 127 2 CONECT 128 4 CONECT 129 7 CONECT 130 8 CONECT 131 11 CONECT 132 12 CONECT 133 15 CONECT 134 16 CONECT 135 19 CONECT 136 20 CONECT 137 23 CONECT 138 24 CONECT 139 25 CONECT 140 26 CONECT 141 26 CONECT 142 27 CONECT 143 27 CONECT 144 28 CONECT 145 28 CONECT 146 29 CONECT 147 29 CONECT 148 30 CONECT 149 30 CONECT 150 31 CONECT 151 31 CONECT 152 32 CONECT 153 32 CONECT 154 33 CONECT 155 33 CONECT 156 34 CONECT 157 34 CONECT 158 35 CONECT 159 37 CONECT 160 37 CONECT 161 38 CONECT 162 38 CONECT 163 39 CONECT 164 39 CONECT 165 39 CONECT 166 41 CONECT 167 43 CONECT 168 43 CONECT 169 44 CONECT 170 45 CONECT 171 46 CONECT 172 48 CONECT 173 50 CONECT 174 53 CONECT 175 54 CONECT 176 55 CONECT 177 56 CONECT 178 57 CONECT 179 58 CONECT 180 59 CONECT 181 60 CONECT 182 61 CONECT 183 62 CONECT 184 63 CONECT 185 63 CONECT 186 63 CONECT 187 64 CONECT 188 65 CONECT 189 66 CONECT 190 66 CONECT 191 66 CONECT 192 67 CONECT 193 68 CONECT 194 69 CONECT 195 69 CONECT 196 69 CONECT 197 70 CONECT 198 71 CONECT 199 72 CONECT 200 74 CONECT 201 75 CONECT 202 77 CONECT 203 78 CONECT 204 79 CONECT 205 82 CONECT 206 83 CONECT 207 84 CONECT 208 84 CONECT 209 85 CONECT 210 85 CONECT 211 87 CONECT 212 87 CONECT 213 91 CONECT 214 92 CONECT 215 92 CONECT 216 96 CONECT 217 96 CONECT 218 96 CONECT 219 97 CONECT 220 100 CONECT 221 101 CONECT 222 102 CONECT 223 102 CONECT 224 103 CONECT 225 103 CONECT 226 105 CONECT 227 105 CONECT 228 109 CONECT 229 110 CONECT 230 111 CONECT 231 111 CONECT 232 111 CONECT 233 113 CONECT 234 115 CONECT 235 116 CONECT 236 116 CONECT 237 117 CONECT 238 118 CONECT 239 119 CONECT 240 120 CONECT 241 121 CONECT 242 122 CONECT 243 123 MASTER 0 0 0 0 0 0 0 0 243 0 492 0 END SMILES for NP0012961 (Balticidin A)[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C(\N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(O[H])[C@]([H])(O[C@]1([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C(=O)O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[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])(Cl)C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])[C@@]([H])(O[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])=C(/[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H] INCHI for NP0012961 (Balticidin A)InChI=1S/C75H120ClN11O36/c1-8-17-36(76)18-15-13-11-10-12-14-16-19-42(120-73-60(105)61(41(93)30-118-73)122-75-59(104)56(101)57(102)62(123-75)72(116)117)54(99)70(113)85-49(33(5)91)66(109)83-47(31(3)89)65(108)84-48(32(4)90)67(110)86-50(52(97)35-20-22-37(92)23-21-35)68(111)80-38(9-2)64(107)81-39(24-26-44(77)94)63(106)79-28-46(96)87(7)51(69(112)82-40(71(114)115)25-27-45(78)95)34(6)119-74-58(103)55(100)53(98)43(29-88)121-74/h9,20-23,31-34,36,39-43,47-62,73-75,88-93,97-105H,8,10-19,24-30H2,1-7H3,(H2,77,94)(H2,78,95)(H,79,106)(H,80,111)(H,81,107)(H,82,112)(H,83,109)(H,84,108)(H,85,113)(H,86,110)(H,114,115)(H,116,117)/b38-9-/t31-,32-,33+,34+,36+,39+,40-,41+,42+,43+,47-,48-,49-,50-,51-,52-,53+,54+,55-,56-,57+,58-,59+,60-,61+,62-,73-,74+,75+/m0/s1 3D Structure for NP0012961 (Balticidin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C75H120ClN11O36 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1787.2800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1785.75860 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5R,6R)-6-{[(2S,3S,4R,5R)-2-{[(1R,2R,12R)-1-{[(1S,2R)-1-{[(1S,2S)-1-{[(1S,2S)-1-{[(1S,2S)-1-{[(1Z)-1-{[(1R)-3-carbamoyl-1-[({[(1S,2R)-1-{[(1S)-3-carbamoyl-1-carboxypropyl]carbamoyl}-2-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl](methyl)carbamoyl}methyl)carbamoyl]propyl]carbamoyl}prop-1-en-1-yl]carbamoyl}-2-hydroxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-12-chloro-1-hydroxypentadecan-2-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5R,6R)-6-{[(2S,3S,4R,5R)-2-{[(1R,2R,12R)-1-{[(1S,2R)-1-{[(1S,2S)-1-{[(1S,2S)-1-{[(1S,2S)-1-{[(1Z)-1-{[(1R)-3-carbamoyl-1-[({[(1S,2R)-1-{[(1S)-3-carbamoyl-1-carboxypropyl]carbamoyl}-2-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl](methyl)carbamoyl}methyl)carbamoyl]propyl]carbamoyl}prop-1-en-1-yl]carbamoyl}-2-hydroxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-12-chloro-1-hydroxypentadecan-2-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCC(Cl)CCCCCCCCCC(O[C@@H]1OC[C@@H](O)[C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H]1O)C(O)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(C(O)C1=CC=C(O)C=C1)C(=O)N\C(=C/C)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)N(C)C(C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)NC(CCC(N)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C75H120ClN11O36/c1-8-17-36(76)18-15-13-11-10-12-14-16-19-42(120-73-60(105)61(41(93)30-118-73)122-75-59(104)56(101)57(102)62(123-75)72(116)117)54(99)70(113)85-49(33(5)91)66(109)83-47(31(3)89)65(108)84-48(32(4)90)67(110)86-50(52(97)35-20-22-37(92)23-21-35)68(111)80-38(9-2)64(107)81-39(24-26-44(77)94)63(106)79-28-46(96)87(7)51(69(112)82-40(71(114)115)25-27-45(78)95)34(6)119-74-58(103)55(100)53(98)43(29-88)121-74/h9,20-23,31-34,36,39-43,47-62,73-75,88-93,97-105H,8,10-19,24-30H2,1-7H3,(H2,77,94)(H2,78,95)(H,79,106)(H,80,111)(H,81,107)(H,82,112)(H,83,109)(H,84,108)(H,85,113)(H,86,110)(H,114,115)(H,116,117)/b38-9-/t31?,32?,33?,34?,36?,39?,40?,41-,42?,43-,47?,48?,49?,50?,51?,52?,53-,54?,55+,56+,57-,58+,59-,60+,61-,62+,73+,74-,75-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MZBSSWIGTROORG-KYMJDTGUSA-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 | NPA027343 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146683687 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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