Showing NP-Card for Esperamicin O1 (NP0022673)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:51:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:39:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022673 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Esperamicin O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Esperamicin O1 is found in Actinomadura verrucosospora. Based on a literature review very few articles have been published on N-(2-{[(3-hydroxy-6-{[(2S,5Z,9R,13E)-9-hydroxy-12-{[hydroxy(methoxy)methylidene]amino}-2-[(4-hydroxy-5-{[(4-hydroxy-5-methanesulfinyl-6-methyloxan-2-yl)oxy]amino}-3-({4-methoxy-5-[(propan-2-yl)amino]oxan-2-yl}oxy)-6-methyloxan-2-yl)oxy]-13-{2-[(methylsulfanyl)disulfanyl]ethylidene}-11-oxobicyclo[7.3.1]Trideca-1(12),5-dien-3,7-diyn-10-yl]oxy}-2-methyloxan-4-yl)oxy]carbonyl}-4,5-dimethoxyphenyl)-2-methoxyprop-2-enimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022673 (Esperamicin O1)
Mrv1652307042108103D
170176 0 0 0 0 999 V2000
8.0077 -5.5998 -3.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9421 -4.7135 -2.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.6870 -2.3875 -3.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7909 -4.8668 -1.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5068 -5.8792 -1.5649 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7561 -3.9617 -0.4555 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5541 -4.0538 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5814 -4.9813 0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4368 -5.0395 1.9185 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4589 -5.9670 2.0392 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6986 -6.9355 1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2367 -4.1072 2.9387 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0409 -4.1346 4.0200 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0431 -3.3519 5.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2112 -3.1909 2.8079 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3420 -3.1212 1.7196 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2099 -2.2207 1.7825 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2011 -1.3458 2.7301 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1375 -2.1991 0.9586 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0301 -1.3158 1.0136 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4873 -0.9463 -0.3212 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0467 -0.7971 -0.3790 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5428 0.2754 -1.0826 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.0473 0.3685 -3.8118 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.0728 -3.1552 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7742 -5.7067 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3194 -6.5194 0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7210 -7.3098 0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2060 -7.8535 1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.1413 -2.2895 4.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.0516 -2.4578 3.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3245 -0.4675 1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6341 1.3185 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4738 5.2059 -2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0197 2.1807 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0695 7.7236 -1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6247 8.2565 1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2481 7.5248 2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1691 7.2907 3.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4513 8.9593 3.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.1526 -2.5898 0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2777 -2.6406 3.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.2041 -3.1415 1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3130 -0.6989 3.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
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17 8 1 0 0 0 0
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M END
3D MOL for NP0022673 (Esperamicin O1)
RDKit 3D
170176 0 0 0 0 0 0 0 0999 V2000
8.0077 -5.5998 -3.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9421 -4.7135 -2.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1259 -3.5974 -2.7685 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6870 -2.3875 -3.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7909 -4.8668 -1.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5068 -5.8792 -1.5649 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7561 -3.9617 -0.4555 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5541 -4.0538 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5814 -4.9813 0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4368 -5.0395 1.9185 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4589 -5.9670 2.0392 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6986 -6.9355 1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2367 -4.1072 2.9387 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0409 -4.1346 4.0200 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0431 -3.3519 5.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2112 -3.1909 2.8079 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3420 -3.1212 1.7196 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2099 -2.2207 1.7825 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2011 -1.3458 2.7301 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1375 -2.1991 0.9586 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0301 -1.3158 1.0136 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4873 -0.9463 -0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0467 -0.7971 -0.3790 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5428 0.2754 -1.0826 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2977 -0.0005 -1.5742 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1142 0.1833 -3.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0473 0.3685 -3.8118 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6822 0.1571 -3.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5456 -0.3214 -4.9117 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5551 -0.6126 -5.7152 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.3130 -0.6989 3.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
2 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
11 12 1 0
10 13 2 0
13 14 1 0
14 15 1 0
13 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
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34 35 1 0
35 36 2 0
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35 42 1 0
42 43 1 1
42 44 1 0
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54 56 1 0
56 57 1 0
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17 8 1 0
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72 52 1 0
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69 59 1 0
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7 96 1 0
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12 98 1 0
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36114 1 0
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41117 1 0
41118 1 0
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54125 1 1
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56129 1 1
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60132 1 0
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63136 1 1
65137 1 0
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67140 1 1
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88166 1 0
88167 1 0
88168 1 0
89169 1 1
90170 1 0
M END
3D SDF for NP0022673 (Esperamicin O1)
Mrv1652307042108103D
170176 0 0 0 0 999 V2000
8.0077 -5.5998 -3.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9421 -4.7135 -2.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1259 -3.5974 -2.7685 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6870 -2.3875 -3.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7909 -4.8668 -1.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5068 -5.8792 -1.5649 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7561 -3.9617 -0.4555 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5541 -4.0538 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5814 -4.9813 0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4368 -5.0395 1.9185 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4589 -5.9670 2.0392 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6986 -6.9355 1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2367 -4.1072 2.9387 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0409 -4.1346 4.0200 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0431 -3.3519 5.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2112 -3.1909 2.8079 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3420 -3.1212 1.7196 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2099 -2.2207 1.7825 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2011 -1.3458 2.7301 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1375 -2.1991 0.9586 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0301 -1.3158 1.0136 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4873 -0.9463 -0.3212 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0467 -0.7971 -0.3790 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5428 0.2754 -1.0826 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2977 -0.0005 -1.5742 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1142 0.1833 -3.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0473 0.3685 -3.8118 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6822 0.1571 -3.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5456 -0.3214 -4.9117 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5551 -0.6126 -5.7152 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4132 -1.4032 -7.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2153 0.5296 -2.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5763 -1.6657 -0.8174 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.4687 -4.0013 -1.7413 S 0 0 0 0 0 0 0 0 0 0 0 0
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1.2381 0.8979 -0.8570 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2661 0.7621 0.4835 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4158 2.2075 -1.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5845 3.2500 -1.7895 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7441 4.5037 -2.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8024 4.7685 -3.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0443 3.6914 -3.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6274 2.7831 -3.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2826 1.5129 -3.2546 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.5485 1.3484 -2.5288 C 0 0 1 0 0 0 0 0 0 0 0 0
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-8.3659 -0.7232 0.4587 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8303 -0.4001 1.8717 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.4055 -2.6718 2.6422 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0443 -3.6425 3.3137 S 0 0 1 0 0 4 0 0 0 0 0 0
-6.8095 -3.3276 5.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3668 -5.1238 3.1291 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5572 -2.9552 1.1635 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9677 -3.2946 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9797 -2.0547 0.3238 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8448 2.1037 -2.3144 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6828 3.1993 -2.4589 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4098 2.5735 -2.4136 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0888 3.1770 -1.1843 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6533 4.5087 -1.3879 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3505 5.3804 -0.4088 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7269 6.7402 -0.2003 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4275 7.6989 -0.9376 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0293 8.5971 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2507 6.7937 -0.4389 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4495 6.9132 0.7397 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.6101 8.0953 1.5095 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7068 7.9615 2.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1472 9.3510 0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7254 5.6647 -1.3014 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2907 4.4476 -0.9626 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5394 -0.5532 0.9709 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5984 -1.7981 1.6088 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8244 -1.7000 2.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0330 -2.0486 1.9308 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2619 -1.7036 3.2797 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6270 -6.4556 -3.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3702 -5.3933 -4.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0933 -2.4451 -4.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5023 -2.0109 -2.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8524 -1.6299 -3.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0728 -3.1552 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7742 -5.7067 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3194 -6.5194 0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7210 -7.3098 0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2060 -7.8535 1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8902 -3.5752 5.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1413 -2.2895 4.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0655 -3.4608 5.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0516 -2.4578 3.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3245 -0.4675 1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0813 -0.0828 -0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7888 -1.7860 -1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4236 -1.6867 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9762 -1.0592 -1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5119 -0.4916 -5.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2190 -1.7376 -7.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6939 -0.4574 -8.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1158 -0.7699 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8751 -1.6338 -1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6341 1.3185 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4738 5.2059 -2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8082 5.6468 -3.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7211 1.1353 -4.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6621 0.8874 -3.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3479 -0.6028 -0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8089 -0.3387 1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3857 0.6351 0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9348 1.4052 1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0197 2.1807 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3961 0.1128 -1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1668 -0.5088 -0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9016 -0.6137 2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6915 0.6839 2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9678 -1.0420 2.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.2996 -2.9082 3.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5376 -4.2344 5.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7336 -2.9326 5.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9382 -2.6386 5.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9799 -3.9306 0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8842 -3.6685 -0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6681 -2.4610 0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3465 -4.1487 1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0597 1.4074 -3.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6426 3.8445 -1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2512 3.2818 -3.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7040 4.7866 -2.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4948 4.8516 0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3912 5.5694 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8769 7.0008 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5931 9.3287 -0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2588 9.2154 0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6204 8.0901 0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0695 7.7236 -1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3801 6.0877 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6247 8.2565 1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2481 7.5248 2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1691 7.2907 3.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4513 8.9593 3.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8544 10.0730 1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9300 9.8567 0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2648 9.1260 0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6334 5.5785 -1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7653 5.9107 -2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1526 -2.5898 0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -0.9438 2.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2777 -2.6406 3.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4063 -1.2879 3.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2041 -3.1415 1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3130 -0.6989 3.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
2 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 2 0 0 0 0
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11 12 1 0 0 0 0
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13 14 1 0 0 0 0
14 15 1 0 0 0 0
13 16 1 0 0 0 0
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29 30 1 0 0 0 0
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40 41 1 0 0 0 0
35 42 1 0 0 0 0
42 43 1 1 0 0 0
42 44 1 0 0 0 0
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45 46 1 0 0 0 0
46 47 2 0 0 0 0
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48 49 3 0 0 0 0
49 50 1 0 0 0 0
50 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
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 1 0 0 0
64 66 2 0 0 0 0
63 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
56 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
76 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
81 83 1 0 0 0 0
79 84 1 0 0 0 0
84 85 1 0 0 0 0
23 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
87 89 1 0 0 0 0
89 90 1 0 0 0 0
17 8 1 0 0 0 0
89 21 1 0 0 0 0
42 25 1 0 0 0 0
72 52 1 0 0 0 0
85 74 1 0 0 0 0
50 34 1 0 0 0 0
69 59 1 0 0 0 0
1 91 1 0 0 0 0
1 92 1 0 0 0 0
4 93 1 0 0 0 0
4 94 1 0 0 0 0
4 95 1 0 0 0 0
7 96 1 0 0 0 0
9 97 1 0 0 0 0
12 98 1 0 0 0 0
12 99 1 0 0 0 0
12100 1 0 0 0 0
15101 1 0 0 0 0
15102 1 0 0 0 0
15103 1 0 0 0 0
16104 1 0 0 0 0
21105 1 1 0 0 0
22106 1 0 0 0 0
22107 1 0 0 0 0
23108 1 6 0 0 0
25109 1 6 0 0 0
29110 1 0 0 0 0
33111 1 0 0 0 0
33112 1 0 0 0 0
33113 1 0 0 0 0
36114 1 0 0 0 0
37115 1 0 0 0 0
37116 1 0 0 0 0
41117 1 0 0 0 0
41118 1 0 0 0 0
41119 1 0 0 0 0
43120 1 0 0 0 0
46121 1 0 0 0 0
47122 1 0 0 0 0
50123 1 6 0 0 0
52124 1 6 0 0 0
54125 1 1 0 0 0
55126 1 0 0 0 0
55127 1 0 0 0 0
55128 1 0 0 0 0
56129 1 1 0 0 0
57130 1 0 0 0 0
59131 1 6 0 0 0
60132 1 0 0 0 0
60133 1 0 0 0 0
61134 1 1 0 0 0
62135 1 0 0 0 0
63136 1 1 0 0 0
65137 1 0 0 0 0
65138 1 0 0 0 0
65139 1 0 0 0 0
67140 1 1 0 0 0
68141 1 0 0 0 0
68142 1 0 0 0 0
68143 1 0 0 0 0
70144 1 6 0 0 0
71145 1 0 0 0 0
72146 1 6 0 0 0
74147 1 6 0 0 0
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76150 1 1 0 0 0
78151 1 0 0 0 0
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78153 1 0 0 0 0
79154 1 6 0 0 0
80155 1 0 0 0 0
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82157 1 0 0 0 0
82158 1 0 0 0 0
82159 1 0 0 0 0
83160 1 0 0 0 0
83161 1 0 0 0 0
83162 1 0 0 0 0
84163 1 0 0 0 0
84164 1 0 0 0 0
87165 1 6 0 0 0
88166 1 0 0 0 0
88167 1 0 0 0 0
88168 1 0 0 0 0
89169 1 1 0 0 0
90170 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022673
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@@]([H])(ON([H])[C@@]2([H])[C@@]([H])(O[C@]([H])(O[C@@]3([H])C#C\C([H])=C([H])/C#C[C@@]4(O[H])\C(=C(/[H])C([H])([H])SSSC([H])([H])[H])C3=C(N([H])C(=O)OC([H])([H])[H])C(=O)[C@@]4([H])O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(OC(=O)C4=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C4N([H])C(=O)C(OC([H])([H])[H])=C([H])[H])C3([H])[H])[C@]([H])(O[C@]3([H])OC([H])([H])[C@]([H])(N([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C3([H])[H])[C@]2([H])O[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]1([H])[S@](=O)C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C59H80N4O23S4/c1-28(2)60-36-27-78-43(25-39(36)74-8)84-52-50(66)47(63-86-45-24-37(64)53(90(13)72)31(5)80-45)29(3)81-57(52)83-38-18-16-14-15-17-20-59(71)34(19-21-88-89-87-12)46(38)48(62-58(70)77-11)51(67)54(59)85-44-26-42(49(65)30(4)79-44)82-56(69)33-22-40(75-9)41(76-10)23-35(33)61-55(68)32(6)73-7/h14-15,19,22-23,28-31,36-39,42-45,47,49-50,52-54,57,60,63-66,71H,6,21,24-27H2,1-5,7-13H3,(H,61,68)(H,62,70)/b15-14-,34-19+/t29-,30+,31+,36-,37+,38-,39-,42-,43-,44-,45+,47-,49-,50+,52+,53+,54+,57+,59+,90+/m0/s1
> <INCHI_KEY>
BLYXCXYNIFQBKC-LTLURGKCSA-N
> <FORMULA>
C59H80N4O23S4
> <MOLECULAR_WEIGHT>
1341.53
> <EXACT_MASS>
1340.409619548
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
170
> <JCHEM_AVERAGE_POLARIZABILITY>
137.2910430809002
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S,4S,6S)-3-hydroxy-6-{[(2S,5Z,9R,10S,13E)-9-hydroxy-2-{[(2S,3R,4R,5R,6S)-4-hydroxy-5-({[(2R,4R,5S,6R)-4-hydroxy-5-[(R)-methanesulfinyl]-6-methyloxan-2-yl]oxy}amino)-3-{[(2S,4S,5S)-4-methoxy-5-[(propan-2-yl)amino]oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-12-[(methoxycarbonyl)amino]-13-{2-[(methylsulfanyl)disulfanyl]ethylidene}-11-oxobicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-10-yl]oxy}-2-methyloxan-4-yl 4,5-dimethoxy-2-(2-methoxyprop-2-enamido)benzoate
> <ALOGPS_LOGP>
2.57
> <JCHEM_LOGP>
3.412059376333337
> <ALOGPS_LOGS>
-3.96
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.416409546405296
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.941035823049853
> <JCHEM_PKA_STRONGEST_BASIC>
9.333035459389357
> <JCHEM_POLAR_SURFACE_AREA>
343.61
> <JCHEM_REFRACTIVITY>
343.97259999999983
> <JCHEM_ROTATABLE_BOND_COUNT>
27
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.47e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,6S)-3-hydroxy-6-{[(2S,5Z,9R,10S,13E)-9-hydroxy-2-{[(2S,3R,4R,5R,6S)-4-hydroxy-5-({[(2R,4R,5S,6R)-4-hydroxy-5-[(R)-methanesulfinyl]-6-methyloxan-2-yl]oxy}amino)-3-{[(2S,4S,5S)-5-(isopropylamino)-4-methoxyoxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-12-[(methoxycarbonyl)amino]-13-{2-[(methylsulfanyl)disulfanyl]ethylidene}-11-oxobicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-10-yl]oxy}-2-methyloxan-4-yl 4,5-dimethoxy-2-(2-methoxyprop-2-enamido)benzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022673 (Esperamicin O1)
RDKit 3D
170176 0 0 0 0 0 0 0 0999 V2000
8.0077 -5.5998 -3.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9421 -4.7135 -2.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1259 -3.5974 -2.7685 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6870 -2.3875 -3.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7909 -4.8668 -1.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5068 -5.8792 -1.5649 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7561 -3.9617 -0.4555 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5541 -4.0538 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5814 -4.9813 0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4368 -5.0395 1.9185 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4589 -5.9670 2.0392 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6986 -6.9355 1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2367 -4.1072 2.9387 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0409 -4.1346 4.0200 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0431 -3.3519 5.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2112 -3.1909 2.8079 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3420 -3.1212 1.7196 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2099 -2.2207 1.7825 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2011 -1.3458 2.7301 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1375 -2.1991 0.9586 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0301 -1.3158 1.0136 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4873 -0.9463 -0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0467 -0.7971 -0.3790 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5428 0.2754 -1.0826 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2977 -0.0005 -1.5742 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1142 0.1833 -3.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0473 0.3685 -3.8118 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6822 0.1571 -3.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5456 -0.3214 -4.9117 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5551 -0.6126 -5.7152 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7550 -0.5280 -5.4822 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2911 -1.0975 -7.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4132 -1.4032 -7.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2153 0.5296 -2.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0172 0.1465 -1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4911 -0.7052 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5763 -1.6657 -0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0353 -3.3513 -0.4421 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4687 -4.0013 -1.7413 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.4372 -5.0205 -3.3798 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8206 -3.8533 -4.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2381 0.8979 -0.8570 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2661 0.7621 0.4835 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4158 2.2075 -1.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5845 3.2500 -1.7895 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7441 4.5037 -2.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8024 4.7685 -3.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0443 3.6914 -3.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6274 2.7831 -3.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2826 1.5129 -3.2546 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2373 1.7379 -2.2927 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5485 1.3484 -2.5288 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8369 0.4538 -1.5578 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8718 0.4338 -0.7587 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4526 0.5147 0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9757 1.4147 -0.9956 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2683 0.7296 -0.9683 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2769 0.0631 0.1873 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3659 -0.7232 0.4587 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8303 -0.4001 1.8717 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0488 -1.2197 2.8705 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4783 -0.8215 4.1363 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4055 -2.6718 2.6422 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0443 -3.6425 3.3137 S 0 0 0 0 0 4 0 0 0 0 0 0
-6.8095 -3.3276 5.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3668 -5.1238 3.1291 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5572 -2.9552 1.1635 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9677 -3.2946 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9797 -2.0547 0.3238 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8448 2.1037 -2.3144 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6828 3.1993 -2.4589 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4098 2.5735 -2.4136 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0888 3.1770 -1.1843 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6533 4.5087 -1.3879 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3505 5.3804 -0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7269 6.7402 -0.2003 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4275 7.6989 -0.9376 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0293 8.5971 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2507 6.7937 -0.4389 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4495 6.9132 0.7397 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6101 8.0953 1.5095 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7068 7.9615 2.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1472 9.3510 0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7254 5.6647 -1.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2907 4.4476 -0.9626 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5394 -0.5532 0.9709 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5984 -1.7981 1.6088 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8244 -1.7000 2.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0330 -2.0486 1.9308 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2619 -1.7036 3.2797 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6270 -6.4556 -3.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3702 -5.3933 -4.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0933 -2.4451 -4.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5023 -2.0109 -2.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8524 -1.6299 -3.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0728 -3.1552 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7742 -5.7067 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0022673 (Esperamicin O1)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 8.008 -5.600 -3.732 0.00 0.00 C+0 HETATM 2 C UNK 0 7.942 -4.713 -2.751 0.00 0.00 C+0 HETATM 3 O UNK 0 7.126 -3.597 -2.769 0.00 0.00 O+0 HETATM 4 C UNK 0 7.687 -2.388 -3.221 0.00 0.00 C+0 HETATM 5 C UNK 0 8.791 -4.867 -1.511 0.00 0.00 C+0 HETATM 6 O UNK 0 9.507 -5.879 -1.565 0.00 0.00 O+0 HETATM 7 N UNK 0 8.756 -3.962 -0.456 0.00 0.00 N+0 HETATM 8 C UNK 0 9.554 -4.054 0.708 0.00 0.00 C+0 HETATM 9 C UNK 0 10.581 -4.981 0.827 0.00 0.00 C+0 HETATM 10 C UNK 0 11.437 -5.040 1.919 0.00 0.00 C+0 HETATM 11 O UNK 0 12.459 -5.967 2.039 0.00 0.00 O+0 HETATM 12 C UNK 0 12.699 -6.936 1.045 0.00 0.00 C+0 HETATM 13 C UNK 0 11.237 -4.107 2.939 0.00 0.00 C+0 HETATM 14 O UNK 0 12.041 -4.135 4.020 0.00 0.00 O+0 HETATM 15 C UNK 0 12.043 -3.352 5.164 0.00 0.00 C+0 HETATM 16 C UNK 0 10.211 -3.191 2.808 0.00 0.00 C+0 HETATM 17 C UNK 0 9.342 -3.121 1.720 0.00 0.00 C+0 HETATM 18 C UNK 0 8.210 -2.221 1.783 0.00 0.00 C+0 HETATM 19 O UNK 0 8.201 -1.346 2.730 0.00 0.00 O+0 HETATM 20 O UNK 0 7.138 -2.199 0.959 0.00 0.00 O+0 HETATM 21 C UNK 0 6.030 -1.316 1.014 0.00 0.00 C+0 HETATM 22 C UNK 0 5.487 -0.946 -0.321 0.00 0.00 C+0 HETATM 23 C UNK 0 4.047 -0.797 -0.379 0.00 0.00 C+0 HETATM 24 O UNK 0 3.543 0.275 -1.083 0.00 0.00 O+0 HETATM 25 C UNK 0 2.298 -0.001 -1.574 0.00 0.00 C+0 HETATM 26 C UNK 0 2.114 0.183 -3.006 0.00 0.00 C+0 HETATM 27 O UNK 0 3.047 0.369 -3.812 0.00 0.00 O+0 HETATM 28 C UNK 0 0.682 0.157 -3.622 0.00 0.00 C+0 HETATM 29 N UNK 0 0.546 -0.321 -4.912 0.00 0.00 N+0 HETATM 30 C UNK 0 -0.555 -0.613 -5.715 0.00 0.00 C+0 HETATM 31 O UNK 0 -1.755 -0.528 -5.482 0.00 0.00 O+0 HETATM 32 O UNK 0 -0.291 -1.097 -7.050 0.00 0.00 O+0 HETATM 33 C UNK 0 -1.413 -1.403 -7.896 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.215 0.530 -2.725 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.017 0.147 -1.381 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.491 -0.705 -0.501 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.576 -1.666 -0.817 0.00 0.00 C+0 HETATM 38 S UNK 0 -1.035 -3.351 -0.442 0.00 0.00 S+0 HETATM 39 S UNK 0 0.469 -4.001 -1.741 0.00 0.00 S+0 HETATM 40 S UNK 0 -0.437 -5.021 -3.380 0.00 0.00 S+0 HETATM 41 C UNK 0 -0.821 -3.853 -4.710 0.00 0.00 C+0 HETATM 42 C UNK 0 1.238 0.898 -0.857 0.00 0.00 C+0 HETATM 43 O UNK 0 1.266 0.762 0.484 0.00 0.00 O+0 HETATM 44 C UNK 0 1.416 2.208 -1.366 0.00 0.00 C+0 HETATM 45 C UNK 0 1.585 3.250 -1.790 0.00 0.00 C+0 HETATM 46 C UNK 0 1.744 4.504 -2.360 0.00 0.00 C+0 HETATM 47 C UNK 0 0.802 4.769 -3.359 0.00 0.00 C+0 HETATM 48 C UNK 0 -0.044 3.691 -3.457 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.627 2.783 -3.427 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.283 1.513 -3.255 0.00 0.00 C+0 HETATM 51 O UNK 0 -2.237 1.738 -2.293 0.00 0.00 O+0 HETATM 52 C UNK 0 -3.549 1.348 -2.529 0.00 0.00 C+0 HETATM 53 O UNK 0 -3.837 0.454 -1.558 0.00 0.00 O+0 HETATM 54 C UNK 0 -4.872 0.434 -0.759 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.453 0.515 0.693 0.00 0.00 C+0 HETATM 56 C UNK 0 -5.976 1.415 -0.996 0.00 0.00 C+0 HETATM 57 N UNK 0 -7.268 0.730 -0.968 0.00 0.00 N+0 HETATM 58 O UNK 0 -7.277 0.063 0.187 0.00 0.00 O+0 HETATM 59 C UNK 0 -8.366 -0.723 0.459 0.00 0.00 C+0 HETATM 60 C UNK 0 -8.830 -0.400 1.872 0.00 0.00 C+0 HETATM 61 C UNK 0 -8.049 -1.220 2.870 0.00 0.00 C+0 HETATM 62 O UNK 0 -8.478 -0.822 4.136 0.00 0.00 O+0 HETATM 63 C UNK 0 -8.406 -2.672 2.642 0.00 0.00 C+0 HETATM 64 S UNK 0 -7.044 -3.643 3.314 0.00 0.00 S+0 HETATM 65 C UNK 0 -6.809 -3.328 5.051 0.00 0.00 C+0 HETATM 66 O UNK 0 -7.367 -5.124 3.129 0.00 0.00 O+0 HETATM 67 C UNK 0 -8.557 -2.955 1.163 0.00 0.00 C+0 HETATM 68 C UNK 0 -9.968 -3.295 0.760 0.00 0.00 C+0 HETATM 69 O UNK 0 -7.980 -2.055 0.324 0.00 0.00 O+0 HETATM 70 C UNK 0 -5.845 2.104 -2.314 0.00 0.00 C+0 HETATM 71 O UNK 0 -6.683 3.199 -2.459 0.00 0.00 O+0 HETATM 72 C UNK 0 -4.410 2.574 -2.414 0.00 0.00 C+0 HETATM 73 O UNK 0 -4.089 3.177 -1.184 0.00 0.00 O+0 HETATM 74 C UNK 0 -3.653 4.509 -1.388 0.00 0.00 C+0 HETATM 75 C UNK 0 -4.351 5.380 -0.409 0.00 0.00 C+0 HETATM 76 C UNK 0 -3.727 6.740 -0.200 0.00 0.00 C+0 HETATM 77 O UNK 0 -4.428 7.699 -0.938 0.00 0.00 O+0 HETATM 78 C UNK 0 -5.029 8.597 -0.066 0.00 0.00 C+0 HETATM 79 C UNK 0 -2.251 6.794 -0.439 0.00 0.00 C+0 HETATM 80 N UNK 0 -1.450 6.913 0.740 0.00 0.00 N+0 HETATM 81 C UNK 0 -1.610 8.095 1.510 0.00 0.00 C+0 HETATM 82 C UNK 0 -0.707 7.962 2.734 0.00 0.00 C+0 HETATM 83 C UNK 0 -1.147 9.351 0.782 0.00 0.00 C+0 HETATM 84 C UNK 0 -1.725 5.665 -1.301 0.00 0.00 C+0 HETATM 85 O UNK 0 -2.291 4.448 -0.963 0.00 0.00 O+0 HETATM 86 O UNK 0 3.539 -0.553 0.971 0.00 0.00 O+0 HETATM 87 C UNK 0 3.598 -1.798 1.609 0.00 0.00 C+0 HETATM 88 C UNK 0 2.824 -1.700 2.900 0.00 0.00 C+0 HETATM 89 C UNK 0 5.033 -2.049 1.931 0.00 0.00 C+0 HETATM 90 O UNK 0 5.262 -1.704 3.280 0.00 0.00 O+0 HETATM 91 H UNK 0 8.627 -6.456 -3.722 0.00 0.00 H+0 HETATM 92 H UNK 0 7.370 -5.393 -4.600 0.00 0.00 H+0 HETATM 93 H UNK 0 8.093 -2.445 -4.267 0.00 0.00 H+0 HETATM 94 H UNK 0 8.502 -2.011 -2.595 0.00 0.00 H+0 HETATM 95 H UNK 0 6.852 -1.630 -3.235 0.00 0.00 H+0 HETATM 96 H UNK 0 8.073 -3.155 -0.580 0.00 0.00 H+0 HETATM 97 H UNK 0 10.774 -5.707 0.038 0.00 0.00 H+0 HETATM 98 H UNK 0 13.319 -6.519 0.218 0.00 0.00 H+0 HETATM 99 H UNK 0 11.721 -7.310 0.671 0.00 0.00 H+0 HETATM 100 H UNK 0 13.206 -7.854 1.456 0.00 0.00 H+0 HETATM 101 H UNK 0 12.890 -3.575 5.851 0.00 0.00 H+0 HETATM 102 H UNK 0 12.141 -2.289 4.886 0.00 0.00 H+0 HETATM 103 H UNK 0 11.066 -3.461 5.698 0.00 0.00 H+0 HETATM 104 H UNK 0 10.052 -2.458 3.619 0.00 0.00 H+0 HETATM 105 H UNK 0 6.324 -0.468 1.666 0.00 0.00 H+0 HETATM 106 H UNK 0 6.081 -0.083 -0.686 0.00 0.00 H+0 HETATM 107 H UNK 0 5.789 -1.786 -1.030 0.00 0.00 H+0 HETATM 108 H UNK 0 3.424 -1.687 -0.612 0.00 0.00 H+0 HETATM 109 H UNK 0 1.976 -1.059 -1.311 0.00 0.00 H+0 HETATM 110 H UNK 0 1.512 -0.492 -5.409 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.219 -1.738 -7.199 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.164 -2.231 -8.568 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.694 -0.457 -8.415 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.116 -0.770 0.536 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.875 -1.634 -1.884 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.510 -1.496 -0.230 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.117 -2.906 -4.194 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.002 -3.728 -5.435 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.717 -4.210 -5.275 0.00 0.00 H+0 HETATM 120 H UNK 0 0.634 1.319 0.980 0.00 0.00 H+0 HETATM 121 H UNK 0 2.474 5.206 -2.100 0.00 0.00 H+0 HETATM 122 H UNK 0 0.808 5.647 -3.891 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.721 1.135 -4.133 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.662 0.887 -3.561 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.348 -0.603 -0.842 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.809 -0.339 1.311 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.386 0.635 0.864 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.935 1.405 1.192 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.020 2.181 -0.210 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.396 0.113 -1.803 0.00 0.00 H+0 HETATM 131 H UNK 0 -9.167 -0.509 -0.274 0.00 0.00 H+0 HETATM 132 H UNK 0 -9.902 -0.614 2.023 0.00 0.00 H+0 HETATM 133 H UNK 0 -8.691 0.684 2.106 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.968 -1.042 2.741 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.739 -0.504 4.726 0.00 0.00 H+0 HETATM 136 H UNK 0 -9.300 -2.908 3.225 0.00 0.00 H+0 HETATM 137 H UNK 0 -6.538 -4.234 5.625 0.00 0.00 H+0 HETATM 138 H UNK 0 -7.734 -2.933 5.513 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.938 -2.639 5.179 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.980 -3.931 0.976 0.00 0.00 H+0 HETATM 141 H UNK 0 -9.884 -3.668 -0.306 0.00 0.00 H+0 HETATM 142 H UNK 0 -10.668 -2.461 0.720 0.00 0.00 H+0 HETATM 143 H UNK 0 -10.347 -4.149 1.385 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.060 1.407 -3.144 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.643 3.845 -1.709 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.251 3.282 -3.261 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.704 4.787 -2.440 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.495 4.852 0.538 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.391 5.569 -0.804 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.877 7.001 0.879 0.00 0.00 H+0 HETATM 151 H UNK 0 -5.593 9.329 -0.676 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.259 9.215 0.477 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.620 8.090 0.710 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.070 7.724 -1.053 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.380 6.088 1.338 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.625 8.257 1.895 0.00 0.00 H+0 HETATM 157 H UNK 0 0.248 7.525 2.337 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.169 7.291 3.481 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.451 8.959 3.134 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.854 10.073 1.604 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.930 9.857 0.221 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.265 9.126 0.171 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.633 5.579 -1.029 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.765 5.911 -2.367 0.00 0.00 H+0 HETATM 165 H UNK 0 3.153 -2.590 0.959 0.00 0.00 H+0 HETATM 166 H UNK 0 2.000 -0.944 2.732 0.00 0.00 H+0 HETATM 167 H UNK 0 2.278 -2.641 3.134 0.00 0.00 H+0 HETATM 168 H UNK 0 3.406 -1.288 3.738 0.00 0.00 H+0 HETATM 169 H UNK 0 5.204 -3.142 1.858 0.00 0.00 H+0 HETATM 170 H UNK 0 5.313 -0.699 3.367 0.00 0.00 H+0 CONECT 1 2 91 92 CONECT 2 1 3 5 CONECT 3 2 4 CONECT 4 3 93 94 95 CONECT 5 2 6 7 CONECT 6 5 CONECT 7 5 8 96 CONECT 8 7 9 17 CONECT 9 8 10 97 CONECT 10 9 11 13 CONECT 11 10 12 CONECT 12 11 98 99 100 CONECT 13 10 14 16 CONECT 14 13 15 CONECT 15 14 101 102 103 CONECT 16 13 17 104 CONECT 17 16 18 8 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 22 89 105 CONECT 22 21 23 106 107 CONECT 23 22 24 86 108 CONECT 24 23 25 CONECT 25 24 26 42 109 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 34 CONECT 29 28 30 110 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 CONECT 33 32 111 112 113 CONECT 34 28 35 50 CONECT 35 34 36 42 CONECT 36 35 37 114 CONECT 37 36 38 115 116 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 117 118 119 CONECT 42 35 43 44 25 CONECT 43 42 120 CONECT 44 42 45 CONECT 45 44 46 CONECT 46 45 47 121 CONECT 47 46 48 122 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 34 123 CONECT 51 50 52 CONECT 52 51 53 72 124 CONECT 53 52 54 CONECT 54 53 55 56 125 CONECT 55 54 126 127 128 CONECT 56 54 57 70 129 CONECT 57 56 58 130 CONECT 58 57 59 CONECT 59 58 60 69 131 CONECT 60 59 61 132 133 CONECT 61 60 62 63 134 CONECT 62 61 135 CONECT 63 61 64 67 136 CONECT 64 63 65 66 CONECT 65 64 137 138 139 CONECT 66 64 CONECT 67 63 68 69 140 CONECT 68 67 141 142 143 CONECT 69 67 59 CONECT 70 56 71 72 144 CONECT 71 70 145 CONECT 72 70 73 52 146 CONECT 73 72 74 CONECT 74 73 75 85 147 CONECT 75 74 76 148 149 CONECT 76 75 77 79 150 CONECT 77 76 78 CONECT 78 77 151 152 153 CONECT 79 76 80 84 154 CONECT 80 79 81 155 CONECT 81 80 82 83 156 CONECT 82 81 157 158 159 CONECT 83 81 160 161 162 CONECT 84 79 85 163 164 CONECT 85 84 74 CONECT 86 23 87 CONECT 87 86 88 89 165 CONECT 88 87 166 167 168 CONECT 89 87 90 21 169 CONECT 90 89 170 CONECT 91 1 CONECT 92 1 CONECT 93 4 CONECT 94 4 CONECT 95 4 CONECT 96 7 CONECT 97 9 CONECT 98 12 CONECT 99 12 CONECT 100 12 CONECT 101 15 CONECT 102 15 CONECT 103 15 CONECT 104 16 CONECT 105 21 CONECT 106 22 CONECT 107 22 CONECT 108 23 CONECT 109 25 CONECT 110 29 CONECT 111 33 CONECT 112 33 CONECT 113 33 CONECT 114 36 CONECT 115 37 CONECT 116 37 CONECT 117 41 CONECT 118 41 CONECT 119 41 CONECT 120 43 CONECT 121 46 CONECT 122 47 CONECT 123 50 CONECT 124 52 CONECT 125 54 CONECT 126 55 CONECT 127 55 CONECT 128 55 CONECT 129 56 CONECT 130 57 CONECT 131 59 CONECT 132 60 CONECT 133 60 CONECT 134 61 CONECT 135 62 CONECT 136 63 CONECT 137 65 CONECT 138 65 CONECT 139 65 CONECT 140 67 CONECT 141 68 CONECT 142 68 CONECT 143 68 CONECT 144 70 CONECT 145 71 CONECT 146 72 CONECT 147 74 CONECT 148 75 CONECT 149 75 CONECT 150 76 CONECT 151 78 CONECT 152 78 CONECT 153 78 CONECT 154 79 CONECT 155 80 CONECT 156 81 CONECT 157 82 CONECT 158 82 CONECT 159 82 CONECT 160 83 CONECT 161 83 CONECT 162 83 CONECT 163 84 CONECT 164 84 CONECT 165 87 CONECT 166 88 CONECT 167 88 CONECT 168 88 CONECT 169 89 CONECT 170 90 MASTER 0 0 0 0 0 0 0 0 170 0 352 0 END SMILES for NP0022673 (Esperamicin O1)[H]O[C@]1([H])C([H])([H])[C@@]([H])(ON([H])[C@@]2([H])[C@@]([H])(O[C@]([H])(O[C@@]3([H])C#C\C([H])=C([H])/C#C[C@@]4(O[H])\C(=C(/[H])C([H])([H])SSSC([H])([H])[H])C3=C(N([H])C(=O)OC([H])([H])[H])C(=O)[C@@]4([H])O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(OC(=O)C4=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C4N([H])C(=O)C(OC([H])([H])[H])=C([H])[H])C3([H])[H])[C@]([H])(O[C@]3([H])OC([H])([H])[C@]([H])(N([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C3([H])[H])[C@]2([H])O[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]1([H])[S@](=O)C([H])([H])[H] INCHI for NP0022673 (Esperamicin O1)InChI=1S/C59H80N4O23S4/c1-28(2)60-36-27-78-43(25-39(36)74-8)84-52-50(66)47(63-86-45-24-37(64)53(90(13)72)31(5)80-45)29(3)81-57(52)83-38-18-16-14-15-17-20-59(71)34(19-21-88-89-87-12)46(38)48(62-58(70)77-11)51(67)54(59)85-44-26-42(49(65)30(4)79-44)82-56(69)33-22-40(75-9)41(76-10)23-35(33)61-55(68)32(6)73-7/h14-15,19,22-23,28-31,36-39,42-45,47,49-50,52-54,57,60,63-66,71H,6,21,24-27H2,1-5,7-13H3,(H,61,68)(H,62,70)/b15-14-,34-19+/t29-,30+,31+,36-,37+,38-,39-,42-,43-,44-,45+,47-,49-,50+,52+,53+,54+,57+,59+,90+/m0/s1 3D Structure for NP0022673 (Esperamicin O1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C59H80N4O23S4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1341.5300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1340.40962 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3S,4S,6S)-3-hydroxy-6-{[(2S,5Z,9R,10S,13E)-9-hydroxy-2-{[(2S,3R,4R,5R,6S)-4-hydroxy-5-({[(2R,4R,5S,6R)-4-hydroxy-5-[(R)-methanesulfinyl]-6-methyloxan-2-yl]oxy}amino)-3-{[(2S,4S,5S)-4-methoxy-5-[(propan-2-yl)amino]oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-12-[(methoxycarbonyl)amino]-13-{2-[(methylsulfanyl)disulfanyl]ethylidene}-11-oxobicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-10-yl]oxy}-2-methyloxan-4-yl 4,5-dimethoxy-2-(2-methoxyprop-2-enamido)benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3S,4S,6S)-3-hydroxy-6-{[(2S,5Z,9R,10S,13E)-9-hydroxy-2-{[(2S,3R,4R,5R,6S)-4-hydroxy-5-({[(2R,4R,5S,6R)-4-hydroxy-5-[(R)-methanesulfinyl]-6-methyloxan-2-yl]oxy}amino)-3-{[(2S,4S,5S)-5-(isopropylamino)-4-methoxyoxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-12-[(methoxycarbonyl)amino]-13-{2-[(methylsulfanyl)disulfanyl]ethylidene}-11-oxobicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-10-yl]oxy}-2-methyloxan-4-yl 4,5-dimethoxy-2-(2-methoxyprop-2-enamido)benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1CC(OC2C(O[C@H]3C#C\C=C/C#C[C@]4(O)C(OC5CC(OC(=O)C6=CC(OC)=C(OC)C=C6NC(=O)C(=C)OC)C(O)C(C)O5)C(=O)C(NC(=O)OC)=C3\C4=C/CSSSC)OC(C)C(NOC3CC(O)C(C(C)O3)S(C)=O)C2O)OCC1NC(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H80N4O23S4/c1-28(2)60-36-27-78-43(25-39(36)74-8)84-52-50(66)47(63-86-45-24-37(64)53(90(13)72)31(5)80-45)29(3)81-57(52)83-38-18-16-14-15-17-20-59(71)34(19-21-88-89-87-12)46(38)48(62-58(70)77-11)51(67)54(59)85-44-26-42(49(65)30(4)79-44)82-56(69)33-22-40(75-9)41(76-10)23-35(33)61-55(68)32(6)73-7/h14-15,19,22-23,28-31,36-39,42-45,47,49-50,52-54,57,60,63-66,71H,6,21,24-27H2,1-5,7-13H3,(H,61,68)(H,62,70)/b15-14-,34-19+/t29?,30?,31?,36?,37?,38-,39?,42?,43?,44?,45?,47?,49?,50?,52?,53?,54?,57?,59+,90?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BLYXCXYNIFQBKC-LTLURGKCSA-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 | NPA017053 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 139587841 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
