Showing NP-Card for Esperamicin A1b (NP0021341)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:36:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:36:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021341 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Esperamicin A1b | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Esperamicin A1b is found in Actinomadura. Based on a literature review very few articles have been published on N-(2-{[(6-{[(2S,5Z,9R,13E)-2-[(3-{[5-(ethylamino)-4-methoxyoxan-2-yl]oxy}-4-hydroxy-5-({[4-hydroxy-6-methyl-5-(methylsulfanyl)oxan-2-yl]oxy}amino)-6-methyloxan-2-yl)oxy]-9-hydroxy-12-{[hydroxy(methoxy)methylidene]amino}-13-{2-[(methylsulfanyl)disulfanyl]ethylidene}-11-oxobicyclo[7.3.1]Trideca-1(12),5-dien-3,7-diyn-10-yl]oxy}-4-hydroxy-2-methyloxan-3-yl)oxy]carbonyl}-4,5-dimethoxyphenyl)-2-methoxyprop-2-enimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021341 (Esperamicin A1b)
Mrv1652307042107593D
166172 0 0 0 0 999 V2000
0.9784 -6.0459 -3.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2086 -6.4296 -2.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7113 -6.0183 -1.4702 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0742 -5.8956 -0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9862 -7.3158 -3.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4839 -7.6675 -4.6696 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2770 -7.7363 -3.2003 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0977 -8.5838 -3.9610 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5292 -9.4145 -4.9488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2959 -10.3285 -5.6508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7432 -11.1564 -6.6278 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4160 -11.2035 -7.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6448 -10.4100 -5.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4156 -11.3162 -6.0569 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.1331 -1.3518 3.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4377 1.1851 0.8526 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7146 1.7998 1.2994 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8475 3.1025 0.9368 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1470 4.0517 1.8486 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7658 5.2961 1.3456 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5891 6.3170 2.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7314 5.6832 0.2893 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0142 5.9817 0.8665 N 0 0 2 0 0 0 0 0 0 0 0 0
2.9758 7.0990 1.6378 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8731 8.0596 1.1732 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8400 8.4650 2.2444 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1109 9.2455 3.2879 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8324 8.4148 4.3729 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8727 9.9213 2.8119 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6039 11.5218 3.6698 S 0 0 0 0 0 0 0 0 0 0 0 0
2.2649 11.1555 5.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7342 10.0923 1.3398 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4424 11.4049 0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2690 9.1272 0.5450 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8456 4.5922 -0.7333 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6780 4.6417 -1.5334 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9263 3.2265 -0.1632 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1137 2.8502 0.3816 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6004 1.6232 -0.0700 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0357 0.7301 1.0468 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2976 -0.0609 0.6636 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.4237 0.9097 0.4150 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5381 0.4440 -0.3183 N 0 0 1 0 0 0 0 0 0 0 0 0
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-4.2244 -7.4790 0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6221 -7.4013 -2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2995 5.7123 2.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1545 4.9273 3.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8045 5.3179 4.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3862 -2.3965 3.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8573 -0.3617 4.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6410 -4.0823 2.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1000 -0.7262 -3.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1049 1.9380 0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0890 3.3994 0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2417 5.1759 0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3126 6.0277 3.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7267 7.3600 2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4139 6.2624 2.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3599 6.5909 -0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7899 6.0144 0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4716 7.5504 0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6676 9.0470 1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2324 7.5234 2.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8109 10.0479 3.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8568 8.2095 4.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0059 9.2857 3.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9999 10.3816 5.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4228 12.0396 6.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2709 10.7092 5.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6543 10.2993 1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8366 12.2284 1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4661 11.3906 1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3844 11.5047 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6772 4.8551 -1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4518 3.7603 -1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6070 2.4825 -0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8723 1.1622 -0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2726 0.0840 1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3754 1.3991 1.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5494 -0.7151 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9967 -2.6636 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9502 -2.5448 -1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1702 -2.5636 0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8242 1.2012 1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3194 0.2096 -1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8904 -1.4876 0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9213 -0.1486 1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1115 -0.8403 -1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3457 -0.2653 -0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7997 -1.9938 -0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6256 2.8988 0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5981 2.6377 -0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
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52 36 1 0 0 0 0
70 61 1 0 0 0 0
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88166 1 0 0 0 0
M END
3D MOL for NP0021341 (Esperamicin A1b)
RDKit 3D
166172 0 0 0 0 0 0 0 0999 V2000
0.9784 -6.0459 -3.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2086 -6.4296 -2.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7113 -6.0183 -1.4702 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0742 -5.8956 -0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9862 -7.3158 -3.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4839 -7.6675 -4.6696 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2770 -7.7363 -3.2003 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0977 -8.5838 -3.9610 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5292 -9.4145 -4.9488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2959 -10.3285 -5.6508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7432 -11.1564 -6.6278 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4160 -11.2035 -7.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6448 -10.4100 -5.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4156 -11.3162 -6.0569 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7835 -11.5416 -5.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2193 -9.6105 -4.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4449 -8.6704 -3.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1095 -7.8248 -2.7368 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3712 -8.0183 -2.5354 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5641 -6.8233 -2.0210 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2584 -6.0112 -1.0976 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2891 -4.5448 -1.4945 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5299 -4.3029 -2.0778 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9418 -3.9169 0.5167 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0415 -2.9115 0.3201 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6815 -2.2034 1.4873 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2704 -0.8613 1.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5016 -0.7723 1.2059 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4401 0.3512 1.7796 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1724 1.4636 2.2045 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7215 2.7068 2.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6652 3.7176 3.0518 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2129 4.9645 3.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1231 0.1758 1.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.7314 5.6832 0.2893 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0142 5.9817 0.8665 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9758 7.0990 1.6378 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8731 8.0596 1.1732 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.1109 9.2455 3.2879 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.7342 10.0923 1.3398 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.3126 6.0277 3.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7267 7.3600 2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3599 6.5909 -0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7899 6.0144 0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4716 7.5504 0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6676 9.0470 1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2324 7.5234 2.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8109 10.0479 3.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8568 8.2095 4.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0059 9.2857 3.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9999 10.3816 5.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4228 12.0396 6.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2709 10.7092 5.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.8242 1.2012 1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 2 3
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10 11 1 0
11 12 1 0
10 13 2 0
13 14 1 0
14 15 1 0
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37 44 1 0
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52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
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4 91 1 0
4 92 1 0
4 93 1 0
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15101 1 0
16102 1 0
21103 1 1
22104 1 6
23105 1 0
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27109 1 1
31110 1 0
35111 1 0
35112 1 0
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38114 1 0
39115 1 0
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43119 1 0
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54124 1 6
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61131 1 6
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62133 1 0
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65136 1 1
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83158 1 0
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83160 1 0
84161 1 0
84162 1 0
87163 1 1
88164 1 0
88165 1 0
88166 1 0
M END
3D SDF for NP0021341 (Esperamicin A1b)
Mrv1652307042107593D
166172 0 0 0 0 999 V2000
0.9784 -6.0459 -3.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2770 -7.7363 -3.2003 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.6681 -0.9639 -2.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5891 6.3170 2.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7314 5.6832 0.2893 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0142 5.9817 0.8665 N 0 0 2 0 0 0 0 0 0 0 0 0
2.9758 7.0990 1.6378 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8731 8.0596 1.1732 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8400 8.4650 2.2444 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1109 9.2455 3.2879 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8324 8.4148 4.3729 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8727 9.9213 2.8119 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6039 11.5218 3.6698 S 0 0 0 0 0 0 0 0 0 0 0 0
2.2649 11.1555 5.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7342 10.0923 1.3398 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4424 11.4049 0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2690 9.1272 0.5450 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8456 4.5922 -0.7333 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6780 4.6417 -1.5334 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9263 3.2265 -0.1632 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1137 2.8502 0.3816 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6004 1.6232 -0.0700 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0357 0.7301 1.0468 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2976 -0.0609 0.6636 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0872 -0.8081 -0.4547 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1006 -2.1602 -0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4237 0.9097 0.4150 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5381 0.4440 -0.3183 N 0 0 1 0 0 0 0 0 0 0 0 0
8.3611 -0.5569 0.2429 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.8577 2.2116 -0.1481 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.3785 -6.3620 -3.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5650 -5.4107 -2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5301 -6.8694 -0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6410 -4.0823 2.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6183 -3.0085 -2.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1000 -0.7262 -3.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1049 1.9380 0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0890 3.3994 0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2417 5.1759 0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3126 6.0277 3.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7267 7.3600 2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4139 6.2624 2.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3599 6.5909 -0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7899 6.0144 0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4716 7.5504 0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6676 9.0470 1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2324 7.5234 2.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8109 10.0479 3.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8568 8.2095 4.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0059 9.2857 3.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9999 10.3816 5.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4228 12.0396 6.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2709 10.7092 5.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6543 10.2993 1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8366 12.2284 1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4661 11.3906 1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3844 11.5047 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6772 4.8551 -1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4518 3.7603 -1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6070 2.4825 -0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8723 1.1622 -0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2726 0.0840 1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3754 1.3991 1.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5494 -0.7151 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9967 -2.6636 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9502 -2.5448 -1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1702 -2.5636 0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8242 1.2012 1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3194 0.2096 -1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8904 -1.4876 0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9213 -0.1486 1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1115 -0.8403 -1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3457 -0.2653 -0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7997 -1.9938 -0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6256 2.8988 0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5981 2.6377 -0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2905 -5.6410 0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7788 -7.5313 1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1622 -8.0813 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5918 -7.9776 -0.1570 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
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
10 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
13 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
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27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
30 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
37 44 1 0 0 0 0
44 45 1 1 0 0 0
44 46 1 0 0 0 0
46 47 3 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 3 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
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
65 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
58 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 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
78 79 1 0 0 0 0
77 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
80 84 1 0 0 0 0
84 85 1 0 0 0 0
25 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
17 8 1 0 0 0 0
87 21 1 0 0 0 0
44 27 1 0 0 0 0
73 54 1 0 0 0 0
85 75 1 0 0 0 0
52 36 1 0 0 0 0
70 61 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
4 91 1 0 0 0 0
4 92 1 0 0 0 0
4 93 1 0 0 0 0
7 94 1 0 0 0 0
9 95 1 0 0 0 0
12 96 1 0 0 0 0
12 97 1 0 0 0 0
12 98 1 0 0 0 0
15 99 1 0 0 0 0
15100 1 0 0 0 0
15101 1 0 0 0 0
16102 1 0 0 0 0
21103 1 1 0 0 0
22104 1 6 0 0 0
23105 1 0 0 0 0
24106 1 0 0 0 0
24107 1 0 0 0 0
25108 1 1 0 0 0
27109 1 1 0 0 0
31110 1 0 0 0 0
35111 1 0 0 0 0
35112 1 0 0 0 0
35113 1 0 0 0 0
38114 1 0 0 0 0
39115 1 0 0 0 0
39116 1 0 0 0 0
43117 1 0 0 0 0
43118 1 0 0 0 0
43119 1 0 0 0 0
45120 1 0 0 0 0
48121 1 0 0 0 0
49122 1 0 0 0 0
52123 1 6 0 0 0
54124 1 6 0 0 0
56125 1 6 0 0 0
57126 1 0 0 0 0
57127 1 0 0 0 0
57128 1 0 0 0 0
58129 1 6 0 0 0
59130 1 0 0 0 0
61131 1 6 0 0 0
62132 1 0 0 0 0
62133 1 0 0 0 0
63134 1 1 0 0 0
64135 1 0 0 0 0
65136 1 1 0 0 0
67137 1 0 0 0 0
67138 1 0 0 0 0
67139 1 0 0 0 0
68140 1 1 0 0 0
69141 1 0 0 0 0
69142 1 0 0 0 0
69143 1 0 0 0 0
71144 1 6 0 0 0
72145 1 0 0 0 0
73146 1 6 0 0 0
75147 1 6 0 0 0
76148 1 0 0 0 0
76149 1 0 0 0 0
77150 1 1 0 0 0
79151 1 0 0 0 0
79152 1 0 0 0 0
79153 1 0 0 0 0
80154 1 1 0 0 0
81155 1 0 0 0 0
82156 1 0 0 0 0
82157 1 0 0 0 0
83158 1 0 0 0 0
83159 1 0 0 0 0
83160 1 0 0 0 0
84161 1 0 0 0 0
84162 1 0 0 0 0
87163 1 1 0 0 0
88164 1 0 0 0 0
88165 1 0 0 0 0
88166 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021341
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@]([H])(O[C@]2([H])C(=O)C(N([H])C(=O)OC([H])([H])[H])=C3\C(=C(\[H])C([H])([H])SSSC([H])([H])[H])[C@]2(O[H])C#C\C([H])=C([H])/C#C[C@]3([H])O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])O[C@@]3([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(SC([H])([H])[H])[C@@]([H])(O[H])C3([H])[H])[C@]([H])(O[H])[C@@]2([H])O[C@@]2([H])OC([H])([H])[C@]([H])(N([H])C([H])([H])C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C2([H])[H])O[C@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)C1=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C1N([H])C(=O)C(OC([H])([H])[H])=C([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C58H78N4O22S4/c1-13-59-35-27-76-42(26-39(35)72-7)81-51-48(65)46(62-84-44-25-37(64)52(85-11)30(4)78-44)28(2)79-56(51)80-38-18-16-14-15-17-20-58(70)33(19-21-87-88-86-12)45(38)47(61-57(69)75-10)49(66)53(58)82-43-24-36(63)50(29(3)77-43)83-55(68)32-22-40(73-8)41(74-9)23-34(32)60-54(67)31(5)71-6/h14-15,19,22-23,28-30,35-39,42-44,46,48,50-53,56,59,62-65,70H,5,13,21,24-27H2,1-4,6-12H3,(H,60,67)(H,61,69)/b15-14-,33-19+/t28-,29+,30+,35-,36-,37-,38-,39+,42+,43-,44+,46+,48-,50-,51+,52-,53+,56+,58+/m0/s1
> <INCHI_KEY>
XRUOAZDGFKHLOS-SWIZYSBBSA-N
> <FORMULA>
C58H78N4O22S4
> <MOLECULAR_WEIGHT>
1311.51
> <EXACT_MASS>
1310.399054864
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
166
> <JCHEM_AVERAGE_POLARIZABILITY>
136.560048435535
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4S,6S)-6-{[(2S,5Z,9R,10S,13E)-2-{[(2S,3R,4S,5S,6S)-3-{[(2R,4R,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy}-4-hydroxy-5-({[(2R,4S,5R,6R)-4-hydroxy-6-methyl-5-(methylsulfanyl)oxan-2-yl]oxy}amino)-6-methyloxan-2-yl]oxy}-9-hydroxy-12-[(methoxycarbonyl)amino]-13-{2-[(methylsulfanyl)disulfanyl]ethylidene}-11-oxobicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-10-yl]oxy}-4-hydroxy-2-methyloxan-3-yl 4,5-dimethoxy-2-(2-methoxyprop-2-enamido)benzoate
> <ALOGPS_LOGP>
2.78
> <JCHEM_LOGP>
4.922690673666673
> <ALOGPS_LOGS>
-4.73
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.420071448090367
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.941694245714245
> <JCHEM_PKA_STRONGEST_BASIC>
9.249768546120736
> <JCHEM_POLAR_SURFACE_AREA>
326.54
> <JCHEM_REFRACTIVITY>
338.1578999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
27
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.47e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,6S)-6-{[(2S,5Z,9R,10S,13E)-2-{[(2S,3R,4S,5S,6S)-3-{[(2R,4R,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy}-4-hydroxy-5-({[(2R,4S,5R,6R)-4-hydroxy-6-methyl-5-(methylsulfanyl)oxan-2-yl]oxy}amino)-6-methyloxan-2-yl]oxy}-9-hydroxy-12-[(methoxycarbonyl)amino]-13-{2-[(methylsulfanyl)disulfanyl]ethylidene}-11-oxobicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-10-yl]oxy}-4-hydroxy-2-methyloxan-3-yl 4,5-dimethoxy-2-(2-methoxyprop-2-enamido)benzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021341 (Esperamicin A1b)
RDKit 3D
166172 0 0 0 0 0 0 0 0999 V2000
0.9784 -6.0459 -3.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2086 -6.4296 -2.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7113 -6.0183 -1.4702 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0742 -5.8956 -0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9862 -7.3158 -3.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4839 -7.6675 -4.6696 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2770 -7.7363 -3.2003 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0977 -8.5838 -3.9610 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5292 -9.4145 -4.9488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2959 -10.3285 -5.6508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7432 -11.1564 -6.6278 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4160 -11.2035 -7.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6448 -10.4100 -5.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4156 -11.3162 -6.0569 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7835 -11.5416 -5.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2193 -9.6105 -4.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4449 -8.6704 -3.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1095 -7.8248 -2.7368 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3712 -8.0183 -2.5354 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5641 -6.8233 -2.0210 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2584 -6.0112 -1.0976 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2891 -4.5448 -1.4945 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5299 -4.3029 -2.0778 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2327 -3.6617 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9418 -3.9169 0.5167 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0415 -2.9115 0.3201 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6815 -2.2034 1.4873 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2704 -0.8613 1.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5016 -0.7723 1.2059 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4401 0.3512 1.7796 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1724 1.4636 2.2045 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7215 2.7068 2.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5450 3.0675 2.8682 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6652 3.7176 3.0518 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2129 4.9645 3.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1231 0.1758 1.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6272 -1.0446 2.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1331 -1.3518 3.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7537 -0.3556 4.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1666 -0.6595 5.9011 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.8966 -0.2546 6.0461 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.0595 -1.9607 5.6202 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.4131 -2.9376 7.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1749 -2.2862 1.5370 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8913 -3.4466 2.2540 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5941 -2.3884 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1568 -2.4039 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3938 -2.3096 -2.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6681 -0.9639 -2.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3016 -0.1016 -1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0019 0.4759 -0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4377 1.1851 0.8526 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7146 1.7998 1.2994 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8475 3.1025 0.9368 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1470 4.0517 1.8486 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7658 5.2961 1.3456 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5891 6.3170 2.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7314 5.6832 0.2893 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0142 5.9817 0.8665 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9758 7.0990 1.6378 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8731 8.0596 1.1732 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8400 8.4650 2.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1109 9.2455 3.2879 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8324 8.4148 4.3729 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8727 9.9213 2.8119 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6039 11.5218 3.6698 S 0 0 0 0 0 0 0 0 0 0 0 0
2.2649 11.1555 5.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7342 10.0923 1.3398 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4424 11.4049 0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2690 9.1272 0.5450 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8456 4.5922 -0.7333 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6780 4.6417 -1.5334 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9263 3.2265 -0.1632 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1137 2.8502 0.3816 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6004 1.6232 -0.0700 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0357 0.7301 1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2976 -0.0609 0.6636 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0872 -0.8081 -0.4547 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1006 -2.1602 -0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4237 0.9097 0.4150 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5381 0.4440 -0.3183 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3611 -0.5569 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4992 -0.9552 -0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8577 2.2116 -0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6957 1.9348 -0.8653 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4950 -5.2004 0.2084 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5906 -6.0707 0.2448 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2244 -7.4790 0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3785 -6.3620 -3.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5650 -5.4107 -2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5301 -6.8694 -0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8337 -5.0869 -0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5548 -5.6039 0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6221 -7.4013 -2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4824 -9.3842 -5.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0769 -12.2603 -7.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6759 -10.8285 -6.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2521 -10.6729 -8.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3963 -10.6298 -5.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9825 -12.2528 -5.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1781 -11.9553 -6.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2811 -9.6642 -4.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3033 -6.4215 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5166 -4.3246 -2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7449 -3.3540 -2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3178 -2.6318 -0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1324 -3.8901 0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2208 -3.9511 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1815 -2.7237 2.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2397 1.4093 2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2995 5.7123 2.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1545 4.9273 3.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8045 5.3179 4.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3862 -2.3965 3.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4514 0.6936 3.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8573 -0.3617 4.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8253 -3.8962 7.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1622 -8.0813 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5918 -7.9776 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 1 0
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88166 1 0
M END
PDB for NP0021341 (Esperamicin A1b)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 0.978 -6.046 -3.058 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.209 -6.430 -2.679 0.00 0.00 C+0 HETATM 3 O UNK 0 -0.711 -6.018 -1.470 0.00 0.00 O+0 HETATM 4 C UNK 0 0.074 -5.896 -0.301 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.986 -7.316 -3.588 0.00 0.00 C+0 HETATM 6 O UNK 0 -0.484 -7.668 -4.670 0.00 0.00 O+0 HETATM 7 N UNK 0 -2.277 -7.736 -3.200 0.00 0.00 N+0 HETATM 8 C UNK 0 -3.098 -8.584 -3.961 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.529 -9.415 -4.949 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.296 -10.329 -5.651 0.00 0.00 C+0 HETATM 11 O UNK 0 -2.743 -11.156 -6.628 0.00 0.00 O+0 HETATM 12 C UNK 0 -1.416 -11.204 -7.025 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.645 -10.410 -5.360 0.00 0.00 C+0 HETATM 14 O UNK 0 -5.416 -11.316 -6.057 0.00 0.00 O+0 HETATM 15 C UNK 0 -6.784 -11.542 -5.913 0.00 0.00 C+0 HETATM 16 C UNK 0 -5.219 -9.611 -4.402 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.445 -8.670 -3.678 0.00 0.00 C+0 HETATM 18 C UNK 0 -5.109 -7.825 -2.737 0.00 0.00 C+0 HETATM 19 O UNK 0 -6.371 -8.018 -2.535 0.00 0.00 O+0 HETATM 20 O UNK 0 -4.564 -6.823 -2.021 0.00 0.00 O+0 HETATM 21 C UNK 0 -5.258 -6.011 -1.098 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.289 -4.545 -1.494 0.00 0.00 C+0 HETATM 23 O UNK 0 -6.530 -4.303 -2.078 0.00 0.00 O+0 HETATM 24 C UNK 0 -5.233 -3.662 -0.260 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.942 -3.917 0.517 0.00 0.00 C+0 HETATM 26 O UNK 0 -3.042 -2.912 0.320 0.00 0.00 O+0 HETATM 27 C UNK 0 -2.682 -2.203 1.487 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.270 -0.861 1.477 0.00 0.00 C+0 HETATM 29 O UNK 0 -4.502 -0.772 1.206 0.00 0.00 O+0 HETATM 30 C UNK 0 -2.440 0.351 1.780 0.00 0.00 C+0 HETATM 31 N UNK 0 -3.172 1.464 2.204 0.00 0.00 N+0 HETATM 32 C UNK 0 -2.721 2.707 2.694 0.00 0.00 C+0 HETATM 33 O UNK 0 -1.545 3.067 2.868 0.00 0.00 O+0 HETATM 34 O UNK 0 -3.665 3.718 3.052 0.00 0.00 O+0 HETATM 35 C UNK 0 -3.213 4.965 3.549 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.123 0.176 1.687 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.627 -1.045 2.288 0.00 0.00 C+0 HETATM 38 C UNK 0 0.133 -1.352 3.302 0.00 0.00 C+0 HETATM 39 C UNK 0 0.754 -0.356 4.211 0.00 0.00 C+0 HETATM 40 S UNK 0 0.167 -0.660 5.901 0.00 0.00 S+0 HETATM 41 S UNK 0 -1.897 -0.255 6.046 0.00 0.00 S+0 HETATM 42 S UNK 0 -3.059 -1.961 5.620 0.00 0.00 S+0 HETATM 43 C UNK 0 -3.413 -2.938 7.085 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.175 -2.286 1.537 0.00 0.00 C+0 HETATM 45 O UNK 0 -0.891 -3.447 2.254 0.00 0.00 O+0 HETATM 46 C UNK 0 -0.594 -2.388 0.256 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.157 -2.404 -0.750 0.00 0.00 C+0 HETATM 48 C UNK 0 0.394 -2.310 -2.032 0.00 0.00 C+0 HETATM 49 C UNK 0 0.668 -0.964 -2.316 0.00 0.00 C+0 HETATM 50 C UNK 0 0.302 -0.102 -1.251 0.00 0.00 C+0 HETATM 51 C UNK 0 -0.002 0.476 -0.392 0.00 0.00 C+0 HETATM 52 C UNK 0 -0.438 1.185 0.853 0.00 0.00 C+0 HETATM 53 O UNK 0 0.715 1.800 1.299 0.00 0.00 O+0 HETATM 54 C UNK 0 0.848 3.103 0.937 0.00 0.00 C+0 HETATM 55 O UNK 0 1.147 4.052 1.849 0.00 0.00 O+0 HETATM 56 C UNK 0 0.766 5.296 1.346 0.00 0.00 C+0 HETATM 57 C UNK 0 0.589 6.317 2.431 0.00 0.00 C+0 HETATM 58 C UNK 0 1.731 5.683 0.289 0.00 0.00 C+0 HETATM 59 N UNK 0 3.014 5.982 0.867 0.00 0.00 N+0 HETATM 60 O UNK 0 2.976 7.099 1.638 0.00 0.00 O+0 HETATM 61 C UNK 0 3.873 8.060 1.173 0.00 0.00 C+0 HETATM 62 C UNK 0 4.840 8.465 2.244 0.00 0.00 C+0 HETATM 63 C UNK 0 4.111 9.245 3.288 0.00 0.00 C+0 HETATM 64 O UNK 0 3.832 8.415 4.373 0.00 0.00 O+0 HETATM 65 C UNK 0 2.873 9.921 2.812 0.00 0.00 C+0 HETATM 66 S UNK 0 2.604 11.522 3.670 0.00 0.00 S+0 HETATM 67 C UNK 0 2.265 11.155 5.420 0.00 0.00 C+0 HETATM 68 C UNK 0 2.734 10.092 1.340 0.00 0.00 C+0 HETATM 69 C UNK 0 3.442 11.405 0.963 0.00 0.00 C+0 HETATM 70 O UNK 0 3.269 9.127 0.545 0.00 0.00 O+0 HETATM 71 C UNK 0 1.846 4.592 -0.733 0.00 0.00 C+0 HETATM 72 O UNK 0 0.678 4.642 -1.533 0.00 0.00 O+0 HETATM 73 C UNK 0 1.926 3.227 -0.163 0.00 0.00 C+0 HETATM 74 O UNK 0 3.114 2.850 0.382 0.00 0.00 O+0 HETATM 75 C UNK 0 3.600 1.623 -0.070 0.00 0.00 C+0 HETATM 76 C UNK 0 4.036 0.730 1.047 0.00 0.00 C+0 HETATM 77 C UNK 0 5.298 -0.061 0.664 0.00 0.00 C+0 HETATM 78 O UNK 0 5.087 -0.808 -0.455 0.00 0.00 O+0 HETATM 79 C UNK 0 5.101 -2.160 -0.365 0.00 0.00 C+0 HETATM 80 C UNK 0 6.424 0.910 0.415 0.00 0.00 C+0 HETATM 81 N UNK 0 7.538 0.444 -0.318 0.00 0.00 N+0 HETATM 82 C UNK 0 8.361 -0.557 0.243 0.00 0.00 C+0 HETATM 83 C UNK 0 9.499 -0.955 -0.715 0.00 0.00 C+0 HETATM 84 C UNK 0 5.858 2.212 -0.148 0.00 0.00 C+0 HETATM 85 O UNK 0 4.696 1.935 -0.865 0.00 0.00 O+0 HETATM 86 O UNK 0 -3.495 -5.200 0.208 0.00 0.00 O+0 HETATM 87 C UNK 0 -4.591 -6.071 0.245 0.00 0.00 C+0 HETATM 88 C UNK 0 -4.224 -7.479 0.581 0.00 0.00 C+0 HETATM 89 H UNK 0 1.379 -6.362 -3.998 0.00 0.00 H+0 HETATM 90 H UNK 0 1.565 -5.411 -2.423 0.00 0.00 H+0 HETATM 91 H UNK 0 0.530 -6.869 -0.026 0.00 0.00 H+0 HETATM 92 H UNK 0 0.834 -5.087 -0.402 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.555 -5.604 0.567 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.622 -7.401 -2.252 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.482 -9.384 -5.182 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.077 -12.260 -7.246 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.676 -10.829 -6.303 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.252 -10.673 -8.003 0.00 0.00 H+0 HETATM 99 H UNK 0 -7.396 -10.630 -5.737 0.00 0.00 H+0 HETATM 100 H UNK 0 -6.982 -12.253 -5.090 0.00 0.00 H+0 HETATM 101 H UNK 0 -7.178 -11.955 -6.887 0.00 0.00 H+0 HETATM 102 H UNK 0 -6.281 -9.664 -4.162 0.00 0.00 H+0 HETATM 103 H UNK 0 -6.303 -6.422 -1.056 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.517 -4.325 -2.238 0.00 0.00 H+0 HETATM 105 H UNK 0 -6.745 -3.354 -2.173 0.00 0.00 H+0 HETATM 106 H UNK 0 -5.318 -2.632 -0.622 0.00 0.00 H+0 HETATM 107 H UNK 0 -6.132 -3.890 0.342 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.221 -3.951 1.588 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.182 -2.724 2.364 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.240 1.409 2.155 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.300 5.712 2.741 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.155 4.927 3.859 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.805 5.318 4.411 0.00 0.00 H+0 HETATM 114 H UNK 0 0.386 -2.397 3.566 0.00 0.00 H+0 HETATM 115 H UNK 0 0.451 0.694 3.962 0.00 0.00 H+0 HETATM 116 H UNK 0 1.857 -0.362 4.146 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.825 -3.896 7.125 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.337 -2.370 8.029 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.483 -3.275 7.027 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.641 -4.082 2.260 0.00 0.00 H+0 HETATM 121 H UNK 0 0.618 -3.009 -2.769 0.00 0.00 H+0 HETATM 122 H UNK 0 1.100 -0.726 -3.240 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.105 1.938 0.454 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.089 3.399 0.377 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.242 5.176 0.843 0.00 0.00 H+0 HETATM 126 H UNK 0 1.313 6.028 3.240 0.00 0.00 H+0 HETATM 127 H UNK 0 0.727 7.360 2.110 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.414 6.262 2.899 0.00 0.00 H+0 HETATM 129 H UNK 0 1.360 6.591 -0.295 0.00 0.00 H+0 HETATM 130 H UNK 0 3.790 6.014 0.181 0.00 0.00 H+0 HETATM 131 H UNK 0 4.472 7.550 0.356 0.00 0.00 H+0 HETATM 132 H UNK 0 5.668 9.047 1.784 0.00 0.00 H+0 HETATM 133 H UNK 0 5.232 7.523 2.707 0.00 0.00 H+0 HETATM 134 H UNK 0 4.811 10.048 3.648 0.00 0.00 H+0 HETATM 135 H UNK 0 2.857 8.210 4.439 0.00 0.00 H+0 HETATM 136 H UNK 0 2.006 9.286 3.153 0.00 0.00 H+0 HETATM 137 H UNK 0 3.000 10.382 5.739 0.00 0.00 H+0 HETATM 138 H UNK 0 2.423 12.040 6.065 0.00 0.00 H+0 HETATM 139 H UNK 0 1.271 10.709 5.528 0.00 0.00 H+0 HETATM 140 H UNK 0 1.654 10.299 1.130 0.00 0.00 H+0 HETATM 141 H UNK 0 2.837 12.228 1.368 0.00 0.00 H+0 HETATM 142 H UNK 0 4.466 11.391 1.339 0.00 0.00 H+0 HETATM 143 H UNK 0 3.384 11.505 -0.143 0.00 0.00 H+0 HETATM 144 H UNK 0 2.677 4.855 -1.410 0.00 0.00 H+0 HETATM 145 H UNK 0 0.452 3.760 -1.906 0.00 0.00 H+0 HETATM 146 H UNK 0 1.607 2.482 -0.911 0.00 0.00 H+0 HETATM 147 H UNK 0 2.872 1.162 -0.779 0.00 0.00 H+0 HETATM 148 H UNK 0 3.273 0.084 1.472 0.00 0.00 H+0 HETATM 149 H UNK 0 4.375 1.399 1.887 0.00 0.00 H+0 HETATM 150 H UNK 0 5.549 -0.715 1.511 0.00 0.00 H+0 HETATM 151 H UNK 0 5.997 -2.664 -0.017 0.00 0.00 H+0 HETATM 152 H UNK 0 4.950 -2.545 -1.422 0.00 0.00 H+0 HETATM 153 H UNK 0 4.170 -2.564 0.151 0.00 0.00 H+0 HETATM 154 H UNK 0 6.824 1.201 1.438 0.00 0.00 H+0 HETATM 155 H UNK 0 7.319 0.210 -1.312 0.00 0.00 H+0 HETATM 156 H UNK 0 7.890 -1.488 0.546 0.00 0.00 H+0 HETATM 157 H UNK 0 8.921 -0.149 1.146 0.00 0.00 H+0 HETATM 158 H UNK 0 9.111 -0.840 -1.753 0.00 0.00 H+0 HETATM 159 H UNK 0 10.346 -0.265 -0.595 0.00 0.00 H+0 HETATM 160 H UNK 0 9.800 -1.994 -0.546 0.00 0.00 H+0 HETATM 161 H UNK 0 5.626 2.899 0.685 0.00 0.00 H+0 HETATM 162 H UNK 0 6.598 2.638 -0.822 0.00 0.00 H+0 HETATM 163 H UNK 0 -5.290 -5.641 0.996 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.779 -7.531 1.616 0.00 0.00 H+0 HETATM 165 H UNK 0 -5.162 -8.081 0.642 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.592 -7.978 -0.157 0.00 0.00 H+0 CONECT 1 2 89 90 CONECT 2 1 3 5 CONECT 3 2 4 CONECT 4 3 91 92 93 CONECT 5 2 6 7 CONECT 6 5 CONECT 7 5 8 94 CONECT 8 7 9 17 CONECT 9 8 10 95 CONECT 10 9 11 13 CONECT 11 10 12 CONECT 12 11 96 97 98 CONECT 13 10 14 16 CONECT 14 13 15 CONECT 15 14 99 100 101 CONECT 16 13 17 102 CONECT 17 16 18 8 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 22 87 103 CONECT 22 21 23 24 104 CONECT 23 22 105 CONECT 24 22 25 106 107 CONECT 25 24 26 86 108 CONECT 26 25 27 CONECT 27 26 28 44 109 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 36 CONECT 31 30 32 110 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 CONECT 35 34 111 112 113 CONECT 36 30 37 52 CONECT 37 36 38 44 CONECT 38 37 39 114 CONECT 39 38 40 115 116 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 117 118 119 CONECT 44 37 45 46 27 CONECT 45 44 120 CONECT 46 44 47 CONECT 47 46 48 CONECT 48 47 49 121 CONECT 49 48 50 122 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 36 123 CONECT 53 52 54 CONECT 54 53 55 73 124 CONECT 55 54 56 CONECT 56 55 57 58 125 CONECT 57 56 126 127 128 CONECT 58 56 59 71 129 CONECT 59 58 60 130 CONECT 60 59 61 CONECT 61 60 62 70 131 CONECT 62 61 63 132 133 CONECT 63 62 64 65 134 CONECT 64 63 135 CONECT 65 63 66 68 136 CONECT 66 65 67 CONECT 67 66 137 138 139 CONECT 68 65 69 70 140 CONECT 69 68 141 142 143 CONECT 70 68 61 CONECT 71 58 72 73 144 CONECT 72 71 145 CONECT 73 71 74 54 146 CONECT 74 73 75 CONECT 75 74 76 85 147 CONECT 76 75 77 148 149 CONECT 77 76 78 80 150 CONECT 78 77 79 CONECT 79 78 151 152 153 CONECT 80 77 81 84 154 CONECT 81 80 82 155 CONECT 82 81 83 156 157 CONECT 83 82 158 159 160 CONECT 84 80 85 161 162 CONECT 85 84 75 CONECT 86 25 87 CONECT 87 86 88 21 163 CONECT 88 87 164 165 166 CONECT 89 1 CONECT 90 1 CONECT 91 4 CONECT 92 4 CONECT 93 4 CONECT 94 7 CONECT 95 9 CONECT 96 12 CONECT 97 12 CONECT 98 12 CONECT 99 15 CONECT 100 15 CONECT 101 15 CONECT 102 16 CONECT 103 21 CONECT 104 22 CONECT 105 23 CONECT 106 24 CONECT 107 24 CONECT 108 25 CONECT 109 27 CONECT 110 31 CONECT 111 35 CONECT 112 35 CONECT 113 35 CONECT 114 38 CONECT 115 39 CONECT 116 39 CONECT 117 43 CONECT 118 43 CONECT 119 43 CONECT 120 45 CONECT 121 48 CONECT 122 49 CONECT 123 52 CONECT 124 54 CONECT 125 56 CONECT 126 57 CONECT 127 57 CONECT 128 57 CONECT 129 58 CONECT 130 59 CONECT 131 61 CONECT 132 62 CONECT 133 62 CONECT 134 63 CONECT 135 64 CONECT 136 65 CONECT 137 67 CONECT 138 67 CONECT 139 67 CONECT 140 68 CONECT 141 69 CONECT 142 69 CONECT 143 69 CONECT 144 71 CONECT 145 72 CONECT 146 73 CONECT 147 75 CONECT 148 76 CONECT 149 76 CONECT 150 77 CONECT 151 79 CONECT 152 79 CONECT 153 79 CONECT 154 80 CONECT 155 81 CONECT 156 82 CONECT 157 82 CONECT 158 83 CONECT 159 83 CONECT 160 83 CONECT 161 84 CONECT 162 84 CONECT 163 87 CONECT 164 88 CONECT 165 88 CONECT 166 88 MASTER 0 0 0 0 0 0 0 0 166 0 344 0 END SMILES for NP0021341 (Esperamicin A1b)[H]O[C@@]1([H])C([H])([H])[C@]([H])(O[C@]2([H])C(=O)C(N([H])C(=O)OC([H])([H])[H])=C3\C(=C(\[H])C([H])([H])SSSC([H])([H])[H])[C@]2(O[H])C#C\C([H])=C([H])/C#C[C@]3([H])O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])O[C@@]3([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(SC([H])([H])[H])[C@@]([H])(O[H])C3([H])[H])[C@]([H])(O[H])[C@@]2([H])O[C@@]2([H])OC([H])([H])[C@]([H])(N([H])C([H])([H])C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C2([H])[H])O[C@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)C1=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C1N([H])C(=O)C(OC([H])([H])[H])=C([H])[H] INCHI for NP0021341 (Esperamicin A1b)InChI=1S/C58H78N4O22S4/c1-13-59-35-27-76-42(26-39(35)72-7)81-51-48(65)46(62-84-44-25-37(64)52(85-11)30(4)78-44)28(2)79-56(51)80-38-18-16-14-15-17-20-58(70)33(19-21-87-88-86-12)45(38)47(61-57(69)75-10)49(66)53(58)82-43-24-36(63)50(29(3)77-43)83-55(68)32-22-40(73-8)41(74-9)23-34(32)60-54(67)31(5)71-6/h14-15,19,22-23,28-30,35-39,42-44,46,48,50-53,56,59,62-65,70H,5,13,21,24-27H2,1-4,6-12H3,(H,60,67)(H,61,69)/b15-14-,33-19+/t28-,29+,30+,35-,36-,37-,38-,39+,42+,43-,44+,46+,48-,50-,51+,52-,53+,56+,58+/m0/s1 3D Structure for NP0021341 (Esperamicin A1b) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C58H78N4O22S4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1311.5100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1310.39905 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R,4S,6S)-6-{[(2S,5Z,9R,10S,13E)-2-{[(2S,3R,4S,5S,6S)-3-{[(2R,4R,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy}-4-hydroxy-5-({[(2R,4S,5R,6R)-4-hydroxy-6-methyl-5-(methylsulfanyl)oxan-2-yl]oxy}amino)-6-methyloxan-2-yl]oxy}-9-hydroxy-12-[(methoxycarbonyl)amino]-13-{2-[(methylsulfanyl)disulfanyl]ethylidene}-11-oxobicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-10-yl]oxy}-4-hydroxy-2-methyloxan-3-yl 4,5-dimethoxy-2-(2-methoxyprop-2-enamido)benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3R,4S,6S)-6-{[(2S,5Z,9R,10S,13E)-2-{[(2S,3R,4S,5S,6S)-3-{[(2R,4R,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy}-4-hydroxy-5-({[(2R,4S,5R,6R)-4-hydroxy-6-methyl-5-(methylsulfanyl)oxan-2-yl]oxy}amino)-6-methyloxan-2-yl]oxy}-9-hydroxy-12-[(methoxycarbonyl)amino]-13-{2-[(methylsulfanyl)disulfanyl]ethylidene}-11-oxobicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-10-yl]oxy}-4-hydroxy-2-methyloxan-3-yl 4,5-dimethoxy-2-(2-methoxyprop-2-enamido)benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCNC1COC(CC1OC)OC1C(O)C(NOC2CC(O)C(SC)C(C)O2)C(C)OC1O[C@H]1C#C\C=C/C#C[C@]2(O)C(OC3CC(O)C(OC(=O)C4=CC(OC)=C(OC)C=C4NC(=O)C(=C)OC)C(C)O3)C(=O)C(NC(=O)OC)=C1\C2=C/CSSSC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H78N4O22S4/c1-13-59-35-27-76-42(26-39(35)72-7)81-51-48(65)46(62-84-44-25-37(64)52(85-11)30(4)78-44)28(2)79-56(51)80-38-18-16-14-15-17-20-58(70)33(19-21-87-88-86-12)45(38)47(61-57(69)75-10)49(66)53(58)82-43-24-36(63)50(29(3)77-43)83-55(68)32-22-40(73-8)41(74-9)23-34(32)60-54(67)31(5)71-6/h14-15,19,22-23,28-30,35-39,42-44,46,48,50-53,56,59,62-65,70H,5,13,21,24-27H2,1-4,6-12H3,(H,60,67)(H,61,69)/b15-14-,33-19+/t28?,29?,30?,35?,36?,37?,38-,39?,42?,43?,44?,46?,48?,50?,51?,52?,53?,56?,58+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XRUOAZDGFKHLOS-SWIZYSBBSA-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 | NPA018268 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 139588186 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
