Showing NP-Card for Esperamicin A2 (NP0021342)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:36:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:36:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021342 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Esperamicin A2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Esperamicin A2 is found in Actinomadura. It was first documented in 1985 (PMID: 4077737). Based on a literature review very few articles have been published on N-(2-{[(4-hydroxy-6-{[(2S,5Z,9R,13E)-9-hydroxy-12-{[hydroxy(methoxy)methylidene]amino}-2-{[4-hydroxy-5-({[4-hydroxy-6-methyl-5-(methylsulfanyl)oxan-2-yl]oxy}amino)-3-{[4-methoxy-5-(methylamino)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-3-yl)oxy]carbonyl}-4,5-dimethoxyphenyl)-2-methoxyprop-2-enimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021342 (Esperamicin A2)
Mrv1652307042107593D
163169 0 0 0 0 999 V2000
-9.3171 -6.4476 -1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0385 -6.2999 -1.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1262 -6.5959 -0.3326 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1037 -5.8884 0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6100 -5.8279 -2.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5058 -5.6100 -3.4764 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2474 -5.6491 -2.9598 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7431 -5.2265 -4.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4548 -5.4412 -5.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9579 -5.1556 -6.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7452 -5.4085 -7.7277 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0345 -5.9590 -7.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6757 -4.6217 -6.7499 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2756 -4.3773 -7.9997 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1037 -3.9002 -8.5597 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9581 -4.4032 -5.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6870 -2.2026 -1.1657 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.5108 -1.1945 1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0411 -2.1771 1.4984 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1133 -0.0062 1.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9995 0.0949 3.1101 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6935 0.9097 3.9929 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6117 1.6920 3.6824 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4067 0.9260 5.3827 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1421 1.7827 6.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8868 0.7369 0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7877 -0.0382 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0341 -0.3854 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9923 0.1340 1.0657 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7285 -1.3194 1.8786 S 0 0 0 0 0 0 0 0 0 0 0 0
8.8398 -2.3580 0.3560 S 0 0 0 0 0 0 0 0 0 0 0 0
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3.9126 -0.6905 -1.0352 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.1839 0.3234 -1.9908 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4826 1.1879 -2.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9104 2.3227 -3.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2645 3.3198 -2.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7494 3.0666 -1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2898 2.7586 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5290 2.1519 0.9278 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3209 2.9816 1.9211 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5958 4.0969 1.6628 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2030 5.1762 2.2358 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1963 5.1338 3.6260 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3719 6.5362 4.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0078 4.4148 4.2372 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8984 4.8487 5.5876 N 0 0 2 0 0 0 0 0 0 0 0 0
0.9671 4.4426 6.3809 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1460 3.4012 6.1058 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1591 2.4290 7.3011 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8650 1.3565 7.1854 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1840 0.1371 6.9374 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8183 1.5941 6.0622 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1204 0.8956 4.5350 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.2164 1.1971 3.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1534 3.0285 5.9011 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2779 3.3632 6.9022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1576 3.9244 6.0994 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8193 4.6702 3.3714 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5297 6.0693 3.4127 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1298 4.2047 1.9750 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3259 3.2327 1.4592 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4039 3.6492 0.3639 C 0 0 1 0 0 0 0 0 0 0 0 0
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-8.0710 -5.9550 1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3163 -2.9937 -9.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0322 -4.2028 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4287 -3.4522 0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8634 -0.1137 -0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2525 -0.5233 3.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5089 2.4659 6.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7749 1.2162 6.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8685 2.4310 5.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4739 -1.0258 -0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5290 0.8257 1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7730 0.7076 0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.9585 0.3031 -0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8438 -2.5538 -1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 2.5332 -4.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8433 4.1436 -2.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4870 2.3339 0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5997 4.1997 0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0985 4.5485 3.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4398 7.1129 4.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9154 6.6137 5.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9926 7.1462 3.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2405 3.3297 4.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1120 5.8534 5.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3937 2.7787 5.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0033 3.0047 8.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1782 1.9791 7.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4554 1.2582 8.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8357 -0.6148 6.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7731 0.9918 6.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1838 0.6698 3.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3761 2.3110 3.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7917 0.8045 2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6192 3.1476 4.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8741 3.3906 7.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7503 4.3424 6.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0754 2.5805 6.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1256 4.2037 3.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0460 6.2188 4.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8507 5.1543 1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1095 4.7306 0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0559 1.8262 -0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9027 3.2300 -1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4145 1.9769 -2.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0619 2.9136 -5.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2169 1.7298 -3.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5261 4.6029 -2.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4064 2.3135 -0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2225 1.3388 -2.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8683 1.9304 -2.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6546 2.8584 -3.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6985 5.5457 -0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
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25 85 1 0 0 0 0
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17 8 1 0 0 0 0
86 21 1 0 0 0 0
44 27 1 0 0 0 0
73 54 1 0 0 0 0
84 75 1 0 0 0 0
52 36 1 0 0 0 0
70 61 1 0 0 0 0
1 88 1 0 0 0 0
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4 90 1 0 0 0 0
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7 93 1 0 0 0 0
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87163 1 0 0 0 0
M END
3D MOL for NP0021342 (Esperamicin A2)
RDKit 3D
163169 0 0 0 0 0 0 0 0999 V2000
-9.3171 -6.4476 -1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0385 -6.2999 -1.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1262 -6.5959 -0.3326 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1037 -5.8884 0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6100 -5.8279 -2.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5058 -5.6100 -3.4764 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2474 -5.6491 -2.9598 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7431 -5.2265 -4.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4548 -5.4412 -5.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9579 -5.1556 -6.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7452 -5.4085 -7.7277 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0345 -5.9590 -7.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6757 -4.6217 -6.7499 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2756 -4.3773 -7.9997 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1037 -3.9002 -8.5597 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9581 -4.4032 -5.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4602 -4.6873 -4.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7193 -4.2583 -3.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1630 -4.2926 -1.9983 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4085 -3.7555 -3.2840 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7586 -3.3047 -2.1326 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6283 -4.2418 -1.7351 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1395 -4.6161 -2.8081 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1865 -3.5295 -0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6870 -2.2026 -1.1657 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0300 -2.1454 -1.0345 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5815 -0.9713 -0.5194 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5108 -1.1945 1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0411 -2.1771 1.4984 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1133 -0.0062 1.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9995 0.0949 3.1101 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6935 0.9097 3.9929 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6117 1.6920 3.6824 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4067 0.9260 5.3827 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1421 1.7827 6.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8868 0.7369 0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7877 -0.0382 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0341 -0.3854 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9923 0.1340 1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7285 -1.3194 1.8786 S 0 0 0 0 0 0 0 0 0 0 0 0
8.8398 -2.3580 0.3560 S 0 0 0 0 0 0 0 0 0 0 0 0
10.8091 -1.5562 0.3533 S 0 0 0 0 0 0 0 0 0 0 0 0
10.9481 -0.1547 -0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9126 -0.6905 -1.0352 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5334 -1.8585 -1.4101 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1839 0.3234 -1.9908 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4826 1.1879 -2.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9104 2.3227 -3.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2645 3.3198 -2.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7494 3.0666 -1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2898 2.7586 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5290 2.1519 0.9278 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3209 2.9816 1.9211 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5958 4.0969 1.6628 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2030 5.1762 2.2358 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1963 5.1338 3.6260 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3719 6.5362 4.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0078 4.4148 4.2372 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8984 4.8487 5.5876 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9671 4.4426 6.3809 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1460 3.4012 6.1058 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1591 2.4290 7.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8650 1.3565 7.1854 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.8193 4.6702 3.3714 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5297 6.0693 3.4127 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1298 4.2047 1.9750 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.8634 -0.1137 -0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2525 -0.5233 3.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5089 2.4659 6.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7749 1.2162 6.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8685 2.4310 5.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4739 -1.0258 -0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5290 0.8257 1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7730 0.7076 0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6293 0.5982 -0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3952 -0.4600 -1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9585 0.3031 -0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8438 -2.5538 -1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 2.5332 -4.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8433 4.1436 -2.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4870 2.3339 0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5997 4.1997 0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0985 4.5485 3.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4398 7.1129 4.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9154 6.6137 5.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9926 7.1462 3.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2405 3.3297 4.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1120 5.8534 5.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3937 2.7787 5.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0033 3.0047 8.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1782 1.9791 7.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4554 1.2582 8.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9027 3.2300 -1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0619 2.9136 -5.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2169 1.7298 -3.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7893 -0.8322 -1.4338 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
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
30 36 2 0
36 37 1 0
37 38 2 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
37 44 1 0
44 45 1 6
44 46 1 0
46 47 3 0
47 48 1 0
48 49 2 0
49 50 1 0
50 51 3 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
66 67 1 0
65 68 1 0
68 69 1 0
68 70 1 0
58 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
77 80 1 0
80 81 1 0
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80 83 1 0
83 84 1 0
25 85 1 0
85 86 1 0
86 87 1 0
17 8 1 0
86 21 1 0
44 27 1 0
73 54 1 0
84 75 1 0
52 36 1 0
70 61 1 0
1 88 1 0
1 89 1 0
4 90 1 0
4 91 1 0
4 92 1 0
7 93 1 0
9 94 1 0
12 95 1 0
12 96 1 0
12 97 1 0
15 98 1 0
15 99 1 0
15100 1 0
16101 1 0
21102 1 1
22103 1 1
23104 1 0
24105 1 0
24106 1 0
25107 1 1
27108 1 1
31109 1 0
35110 1 0
35111 1 0
35112 1 0
38113 1 0
39114 1 0
39115 1 0
43116 1 0
43117 1 0
43118 1 0
45119 1 0
48120 1 0
49121 1 0
52122 1 6
54123 1 6
56124 1 1
57125 1 0
57126 1 0
57127 1 0
58128 1 1
59129 1 0
61130 1 6
62131 1 0
62132 1 0
63133 1 1
64134 1 0
65135 1 1
67136 1 0
67137 1 0
67138 1 0
68139 1 6
69140 1 0
69141 1 0
69142 1 0
71143 1 1
72144 1 0
73145 1 6
75146 1 6
76147 1 0
76148 1 0
77149 1 6
79150 1 0
79151 1 0
79152 1 0
80153 1 6
81154 1 0
82155 1 0
82156 1 0
82157 1 0
83158 1 0
83159 1 0
86160 1 6
87161 1 0
87162 1 0
87163 1 0
M END
3D SDF for NP0021342 (Esperamicin A2)
Mrv1652307042107593D
163169 0 0 0 0 999 V2000
-9.3171 -6.4476 -1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0385 -6.2999 -1.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1262 -6.5959 -0.3326 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1037 -5.8884 0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6100 -5.8279 -2.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5058 -5.6100 -3.4764 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2474 -5.6491 -2.9598 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7431 -5.2265 -4.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4548 -5.4412 -5.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9579 -5.1556 -6.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7452 -5.4085 -7.7277 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0345 -5.9590 -7.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6757 -4.6217 -6.7499 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2756 -4.3773 -7.9997 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1037 -3.9002 -8.5597 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9581 -4.4032 -5.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4602 -4.6873 -4.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7193 -4.2583 -3.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1630 -4.2926 -1.9983 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4085 -3.7555 -3.2840 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7586 -3.3047 -2.1326 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6283 -4.2418 -1.7351 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1395 -4.6161 -2.8081 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1865 -3.5295 -0.6365 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6870 -2.2026 -1.1657 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0300 -2.1454 -1.0345 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5815 -0.9713 -0.5194 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5108 -1.1945 1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0411 -2.1771 1.4984 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1133 -0.0062 1.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9995 0.0949 3.1101 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6935 0.9097 3.9929 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6117 1.6920 3.6824 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4067 0.9260 5.3827 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1421 1.7827 6.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8868 0.7369 0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7877 -0.0382 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0341 -0.3854 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9923 0.1340 1.0657 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7285 -1.3194 1.8786 S 0 0 0 0 0 0 0 0 0 0 0 0
8.8398 -2.3580 0.3560 S 0 0 0 0 0 0 0 0 0 0 0 0
10.8091 -1.5562 0.3533 S 0 0 0 0 0 0 0 0 0 0 0 0
10.9481 -0.1547 -0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9126 -0.6905 -1.0352 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5334 -1.8585 -1.4101 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1839 0.3234 -1.9908 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4826 1.1879 -2.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9104 2.3227 -3.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2645 3.3198 -2.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7494 3.0666 -1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2898 2.7586 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5290 2.1519 0.9278 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3209 2.9816 1.9211 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5958 4.0969 1.6628 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2030 5.1762 2.2358 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1963 5.1338 3.6260 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3719 6.5362 4.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0078 4.4148 4.2372 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8984 4.8487 5.5876 N 0 0 2 0 0 0 0 0 0 0 0 0
0.9671 4.4426 6.3809 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1460 3.4012 6.1058 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1591 2.4290 7.3011 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8650 1.3565 7.1854 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1840 0.1371 6.9374 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8183 1.5941 6.0622 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1204 0.8956 4.5350 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.2164 1.1971 3.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1534 3.0285 5.9011 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2779 3.3632 6.9022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1576 3.9244 6.0994 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8193 4.6702 3.3714 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5297 6.0693 3.4127 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1298 4.2047 1.9750 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3259 3.2327 1.4592 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4039 3.6492 0.3639 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1281 2.9041 -0.8847 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1331 3.0466 -1.9609 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5029 3.5256 -3.1340 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4324 2.5516 -4.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3319 3.8592 -1.6902 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5076 2.9717 -1.5984 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.8031 2.2858 -2.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3131 4.6133 -0.3951 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7850 3.7344 0.5876 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1716 -2.0174 -2.4668 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2243 -1.9175 -2.3426 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6881 -1.0240 -1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6720 -6.7913 -0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0841 -6.2298 -1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3087 -6.2563 1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0710 -5.9550 1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8590 -4.7964 0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5747 -5.8875 -2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4648 -5.8861 -5.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5190 -5.9750 -8.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9116 -7.0022 -7.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6165 -5.4055 -6.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7010 -4.6537 -9.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2986 -3.6290 -7.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3163 -2.9937 -9.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9711 -3.9891 -5.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4732 -3.2848 -1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0695 -5.1271 -1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7670 -5.3364 -2.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0322 -4.2028 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4287 -3.4522 0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2468 -1.3562 -0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8634 -0.1137 -0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2525 -0.5233 3.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5089 2.4659 6.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7749 1.2162 6.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8685 2.4310 5.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4739 -1.0258 -0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5290 0.8257 1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7730 0.7076 0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6293 0.5982 -0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3952 -0.4600 -1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9585 0.3031 -0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8438 -2.5538 -1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 2.5332 -4.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8433 4.1436 -2.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4870 2.3339 0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5997 4.1997 0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0985 4.5485 3.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4398 7.1129 4.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9154 6.6137 5.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9926 7.1462 3.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2405 3.3297 4.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1120 5.8534 5.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3937 2.7787 5.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0033 3.0047 8.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1782 1.9791 7.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4554 1.2582 8.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8357 -0.6148 6.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7731 0.9918 6.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1838 0.6698 3.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3761 2.3110 3.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7917 0.8045 2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6192 3.1476 4.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8741 3.3906 7.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7503 4.3424 6.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0754 2.5805 6.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1256 4.2037 3.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0460 6.2188 4.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8507 5.1543 1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1095 4.7306 0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0559 1.8262 -0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9027 3.2300 -1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4145 1.9769 -2.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0619 2.9136 -5.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2169 1.7298 -3.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4109 2.1538 -4.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5261 4.6029 -2.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4064 2.3135 -0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2225 1.3388 -2.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8683 1.9304 -2.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6546 2.8584 -3.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6985 5.5457 -0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3170 4.8829 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5935 -1.4963 -3.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1961 -0.0595 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6946 -1.5024 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7893 -0.8322 -1.4338 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
26 27 1 0 0 0 0
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 6 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
80 83 1 0 0 0 0
83 84 1 0 0 0 0
25 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
17 8 1 0 0 0 0
86 21 1 0 0 0 0
44 27 1 0 0 0 0
73 54 1 0 0 0 0
84 75 1 0 0 0 0
52 36 1 0 0 0 0
70 61 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
4 90 1 0 0 0 0
4 91 1 0 0 0 0
4 92 1 0 0 0 0
7 93 1 0 0 0 0
9 94 1 0 0 0 0
12 95 1 0 0 0 0
12 96 1 0 0 0 0
12 97 1 0 0 0 0
15 98 1 0 0 0 0
15 99 1 0 0 0 0
15100 1 0 0 0 0
16101 1 0 0 0 0
21102 1 1 0 0 0
22103 1 1 0 0 0
23104 1 0 0 0 0
24105 1 0 0 0 0
24106 1 0 0 0 0
25107 1 1 0 0 0
27108 1 1 0 0 0
31109 1 0 0 0 0
35110 1 0 0 0 0
35111 1 0 0 0 0
35112 1 0 0 0 0
38113 1 0 0 0 0
39114 1 0 0 0 0
39115 1 0 0 0 0
43116 1 0 0 0 0
43117 1 0 0 0 0
43118 1 0 0 0 0
45119 1 0 0 0 0
48120 1 0 0 0 0
49121 1 0 0 0 0
52122 1 6 0 0 0
54123 1 6 0 0 0
56124 1 1 0 0 0
57125 1 0 0 0 0
57126 1 0 0 0 0
57127 1 0 0 0 0
58128 1 1 0 0 0
59129 1 0 0 0 0
61130 1 6 0 0 0
62131 1 0 0 0 0
62132 1 0 0 0 0
63133 1 1 0 0 0
64134 1 0 0 0 0
65135 1 1 0 0 0
67136 1 0 0 0 0
67137 1 0 0 0 0
67138 1 0 0 0 0
68139 1 6 0 0 0
69140 1 0 0 0 0
69141 1 0 0 0 0
69142 1 0 0 0 0
71143 1 1 0 0 0
72144 1 0 0 0 0
73145 1 6 0 0 0
75146 1 6 0 0 0
76147 1 0 0 0 0
76148 1 0 0 0 0
77149 1 6 0 0 0
79150 1 0 0 0 0
79151 1 0 0 0 0
79152 1 0 0 0 0
80153 1 6 0 0 0
81154 1 0 0 0 0
82155 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
86160 1 6 0 0 0
87161 1 0 0 0 0
87162 1 0 0 0 0
87163 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021342
> <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])[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/C57H76N4O22S4/c1-27-45(61-83-43-24-36(63)51(84-11)29(3)77-43)47(64)50(80-41-25-38(71-7)34(58-5)26-75-41)55(78-27)79-37-17-15-13-14-16-19-57(69)32(18-20-86-87-85-12)44(37)46(60-56(68)74-10)48(65)52(57)81-42-23-35(62)49(28(2)76-42)82-54(67)31-21-39(72-8)40(73-9)22-33(31)59-53(66)30(4)70-6/h13-14,18,21-22,27-29,34-38,41-43,45,47,49-52,55,58,61-64,69H,4,20,23-26H2,1-3,5-12H3,(H,59,66)(H,60,68)/b14-13-,32-18+/t27-,28+,29+,34-,35-,36-,37-,38-,41-,42+,43-,45+,47+,49+,50-,51+,52-,55-,57+/m0/s1
> <INCHI_KEY>
HPRFQGMNEDASPB-VPVVSHQUSA-N
> <FORMULA>
C57H76N4O22S4
> <MOLECULAR_WEIGHT>
1297.48
> <EXACT_MASS>
1296.383404799
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
163
> <JCHEM_AVERAGE_POLARIZABILITY>
132.34918355543653
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S,4S,6R)-4-hydroxy-6-{[(5Z,9R,10R,13E)-9-hydroxy-2-{[(2R,3S,4R,5S,6S)-4-hydroxy-5-({[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-(methylsulfanyl)oxan-2-yl]oxy}amino)-3-{[(2S,4S,5S)-4-methoxy-5-(methylamino)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-3-yl 4,5-dimethoxy-2-(2-methoxyprop-2-enamido)benzoate
> <ALOGPS_LOGP>
2.44
> <JCHEM_LOGP>
4.565882719000005
> <ALOGPS_LOGS>
-4.69
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.419735405251027
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.940684577638711
> <JCHEM_PKA_STRONGEST_BASIC>
9.170917082757176
> <JCHEM_POLAR_SURFACE_AREA>
326.54
> <JCHEM_REFRACTIVITY>
333.4093
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.63e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,6R)-4-hydroxy-6-{[(5Z,9R,10R,13E)-9-hydroxy-2-{[(2R,3S,4R,5S,6S)-4-hydroxy-5-({[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-(methylsulfanyl)oxan-2-yl]oxy}amino)-3-{[(2S,4S,5S)-4-methoxy-5-(methylamino)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-3-yl 4,5-dimethoxy-2-(2-methoxyprop-2-enamido)benzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021342 (Esperamicin A2)
RDKit 3D
163169 0 0 0 0 0 0 0 0999 V2000
-9.3171 -6.4476 -1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0385 -6.2999 -1.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1262 -6.5959 -0.3326 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1037 -5.8884 0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6100 -5.8279 -2.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5058 -5.6100 -3.4764 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2474 -5.6491 -2.9598 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7431 -5.2265 -4.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4548 -5.4412 -5.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9579 -5.1556 -6.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7452 -5.4085 -7.7277 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0345 -5.9590 -7.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6757 -4.6217 -6.7499 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2756 -4.3773 -7.9997 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1037 -3.9002 -8.5597 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9581 -4.4032 -5.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4602 -4.6873 -4.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7193 -4.2583 -3.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1630 -4.2926 -1.9983 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4085 -3.7555 -3.2840 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7586 -3.3047 -2.1326 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6283 -4.2418 -1.7351 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1395 -4.6161 -2.8081 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1865 -3.5295 -0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6870 -2.2026 -1.1657 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0300 -2.1454 -1.0345 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5815 -0.9713 -0.5194 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5108 -1.1945 1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0411 -2.1771 1.4984 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1133 -0.0062 1.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9995 0.0949 3.1101 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6935 0.9097 3.9929 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6117 1.6920 3.6824 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4067 0.9260 5.3827 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1421 1.7827 6.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8868 0.7369 0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7877 -0.0382 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0341 -0.3854 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9923 0.1340 1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7285 -1.3194 1.8786 S 0 0 0 0 0 0 0 0 0 0 0 0
8.8398 -2.3580 0.3560 S 0 0 0 0 0 0 0 0 0 0 0 0
10.8091 -1.5562 0.3533 S 0 0 0 0 0 0 0 0 0 0 0 0
10.9481 -0.1547 -0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9126 -0.6905 -1.0352 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5334 -1.8585 -1.4101 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1839 0.3234 -1.9908 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4826 1.1879 -2.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9104 2.3227 -3.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2645 3.3198 -2.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7494 3.0666 -1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2898 2.7586 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5290 2.1519 0.9278 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3209 2.9816 1.9211 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5958 4.0969 1.6628 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2030 5.1762 2.2358 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1963 5.1338 3.6260 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3719 6.5362 4.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0078 4.4148 4.2372 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8984 4.8487 5.5876 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9671 4.4426 6.3809 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1460 3.4012 6.1058 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1591 2.4290 7.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8650 1.3565 7.1854 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1840 0.1371 6.9374 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8183 1.5941 6.0622 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1204 0.8956 4.5350 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.2164 1.1971 3.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1534 3.0285 5.9011 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2779 3.3632 6.9022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1576 3.9244 6.0994 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8193 4.6702 3.3714 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5297 6.0693 3.4127 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1298 4.2047 1.9750 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3259 3.2327 1.4592 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4039 3.6492 0.3639 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1281 2.9041 -0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1331 3.0466 -1.9609 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5029 3.5256 -3.1340 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4324 2.5516 -4.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3319 3.8592 -1.6902 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5076 2.9717 -1.5984 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8031 2.2858 -2.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3131 4.6133 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7850 3.7344 0.5876 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1716 -2.0174 -2.4668 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2243 -1.9175 -2.3426 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6881 -1.0240 -1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6720 -6.7913 -0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0841 -6.2298 -1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3087 -6.2563 1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0710 -5.9550 1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8590 -4.7964 0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5747 -5.8875 -2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4648 -5.8861 -5.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5190 -5.9750 -8.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9116 -7.0022 -7.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6165 -5.4055 -6.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7010 -4.6537 -9.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2986 -3.6290 -7.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3163 -2.9937 -9.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9711 -3.9891 -5.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4732 -3.2848 -1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0695 -5.1271 -1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7670 -5.3364 -2.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0322 -4.2028 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4287 -3.4522 0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2468 -1.3562 -0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8634 -0.1137 -0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2525 -0.5233 3.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5089 2.4659 6.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7749 1.2162 6.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8685 2.4310 5.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4739 -1.0258 -0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5290 0.8257 1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7730 0.7076 0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6293 0.5982 -0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3952 -0.4600 -1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9585 0.3031 -0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8438 -2.5538 -1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 2.5332 -4.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8433 4.1436 -2.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4870 2.3339 0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5997 4.1997 0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0985 4.5485 3.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4398 7.1129 4.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9154 6.6137 5.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9926 7.1462 3.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2405 3.3297 4.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1120 5.8534 5.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3937 2.7787 5.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7893 -0.8322 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
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87162 1 0
87163 1 0
M END
PDB for NP0021342 (Esperamicin A2)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 -9.317 -6.448 -1.071 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.039 -6.300 -1.327 0.00 0.00 C+0 HETATM 3 O UNK 0 -7.126 -6.596 -0.333 0.00 0.00 O+0 HETATM 4 C UNK 0 -7.104 -5.888 0.861 0.00 0.00 C+0 HETATM 5 C UNK 0 -7.610 -5.828 -2.664 0.00 0.00 C+0 HETATM 6 O UNK 0 -8.506 -5.610 -3.476 0.00 0.00 O+0 HETATM 7 N UNK 0 -6.247 -5.649 -2.960 0.00 0.00 N+0 HETATM 8 C UNK 0 -5.743 -5.226 -4.194 0.00 0.00 C+0 HETATM 9 C UNK 0 -6.455 -5.441 -5.366 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.958 -5.156 -6.598 0.00 0.00 C+0 HETATM 11 O UNK 0 -6.745 -5.409 -7.728 0.00 0.00 O+0 HETATM 12 C UNK 0 -8.034 -5.959 -7.630 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.676 -4.622 -6.750 0.00 0.00 C+0 HETATM 14 O UNK 0 -4.276 -4.377 -8.000 0.00 0.00 O+0 HETATM 15 C UNK 0 -3.104 -3.900 -8.560 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.958 -4.403 -5.604 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.460 -4.687 -4.361 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.719 -4.258 -3.169 0.00 0.00 C+0 HETATM 19 O UNK 0 -4.163 -4.293 -1.998 0.00 0.00 O+0 HETATM 20 O UNK 0 -2.409 -3.756 -3.284 0.00 0.00 O+0 HETATM 21 C UNK 0 -1.759 -3.305 -2.133 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.628 -4.242 -1.735 0.00 0.00 C+0 HETATM 23 O UNK 0 0.140 -4.616 -2.808 0.00 0.00 O+0 HETATM 24 C UNK 0 0.187 -3.530 -0.637 0.00 0.00 C+0 HETATM 25 C UNK 0 0.687 -2.203 -1.166 0.00 0.00 C+0 HETATM 26 O UNK 0 2.030 -2.145 -1.034 0.00 0.00 O+0 HETATM 27 C UNK 0 2.582 -0.971 -0.519 0.00 0.00 C+0 HETATM 28 C UNK 0 2.511 -1.194 1.003 0.00 0.00 C+0 HETATM 29 O UNK 0 2.041 -2.177 1.498 0.00 0.00 O+0 HETATM 30 C UNK 0 3.113 -0.006 1.743 0.00 0.00 C+0 HETATM 31 N UNK 0 2.999 0.095 3.110 0.00 0.00 N+0 HETATM 32 C UNK 0 3.693 0.910 3.993 0.00 0.00 C+0 HETATM 33 O UNK 0 4.612 1.692 3.682 0.00 0.00 O+0 HETATM 34 O UNK 0 3.407 0.926 5.383 0.00 0.00 O+0 HETATM 35 C UNK 0 4.142 1.783 6.265 0.00 0.00 C+0 HETATM 36 C UNK 0 3.887 0.737 0.945 0.00 0.00 C+0 HETATM 37 C UNK 0 4.788 -0.038 0.152 0.00 0.00 C+0 HETATM 38 C UNK 0 6.034 -0.385 0.054 0.00 0.00 C+0 HETATM 39 C UNK 0 6.992 0.134 1.066 0.00 0.00 C+0 HETATM 40 S UNK 0 7.729 -1.319 1.879 0.00 0.00 S+0 HETATM 41 S UNK 0 8.840 -2.358 0.356 0.00 0.00 S+0 HETATM 42 S UNK 0 10.809 -1.556 0.353 0.00 0.00 S+0 HETATM 43 C UNK 0 10.948 -0.155 -0.773 0.00 0.00 C+0 HETATM 44 C UNK 0 3.913 -0.691 -1.035 0.00 0.00 C+0 HETATM 45 O UNK 0 4.533 -1.859 -1.410 0.00 0.00 O+0 HETATM 46 C UNK 0 4.184 0.323 -1.991 0.00 0.00 C+0 HETATM 47 C UNK 0 4.483 1.188 -2.638 0.00 0.00 C+0 HETATM 48 C UNK 0 4.910 2.323 -3.292 0.00 0.00 C+0 HETATM 49 C UNK 0 5.264 3.320 -2.355 0.00 0.00 C+0 HETATM 50 C UNK 0 4.749 3.067 -1.092 0.00 0.00 C+0 HETATM 51 C UNK 0 4.290 2.759 -0.205 0.00 0.00 C+0 HETATM 52 C UNK 0 3.529 2.152 0.928 0.00 0.00 C+0 HETATM 53 O UNK 0 3.321 2.982 1.921 0.00 0.00 O+0 HETATM 54 C UNK 0 2.596 4.097 1.663 0.00 0.00 C+0 HETATM 55 O UNK 0 3.203 5.176 2.236 0.00 0.00 O+0 HETATM 56 C UNK 0 3.196 5.134 3.626 0.00 0.00 C+0 HETATM 57 C UNK 0 3.372 6.536 4.120 0.00 0.00 C+0 HETATM 58 C UNK 0 2.008 4.415 4.237 0.00 0.00 C+0 HETATM 59 N UNK 0 1.898 4.849 5.588 0.00 0.00 N+0 HETATM 60 O UNK 0 0.967 4.443 6.381 0.00 0.00 O+0 HETATM 61 C UNK 0 0.146 3.401 6.106 0.00 0.00 C+0 HETATM 62 C UNK 0 0.159 2.429 7.301 0.00 0.00 C+0 HETATM 63 C UNK 0 -0.865 1.357 7.185 0.00 0.00 C+0 HETATM 64 O UNK 0 -0.184 0.137 6.937 0.00 0.00 O+0 HETATM 65 C UNK 0 -1.818 1.594 6.062 0.00 0.00 C+0 HETATM 66 S UNK 0 -1.120 0.896 4.535 0.00 0.00 S+0 HETATM 67 C UNK 0 -2.216 1.197 3.115 0.00 0.00 C+0 HETATM 68 C UNK 0 -2.153 3.029 5.901 0.00 0.00 C+0 HETATM 69 C UNK 0 -3.278 3.363 6.902 0.00 0.00 C+0 HETATM 70 O UNK 0 -1.158 3.924 6.099 0.00 0.00 O+0 HETATM 71 C UNK 0 0.819 4.670 3.371 0.00 0.00 C+0 HETATM 72 O UNK 0 0.530 6.069 3.413 0.00 0.00 O+0 HETATM 73 C UNK 0 1.130 4.205 1.975 0.00 0.00 C+0 HETATM 74 O UNK 0 0.326 3.233 1.459 0.00 0.00 O+0 HETATM 75 C UNK 0 -0.404 3.649 0.364 0.00 0.00 C+0 HETATM 76 C UNK 0 -0.128 2.904 -0.885 0.00 0.00 C+0 HETATM 77 C UNK 0 -1.133 3.047 -1.961 0.00 0.00 C+0 HETATM 78 O UNK 0 -0.503 3.526 -3.134 0.00 0.00 O+0 HETATM 79 C UNK 0 -0.432 2.552 -4.122 0.00 0.00 C+0 HETATM 80 C UNK 0 -2.332 3.859 -1.690 0.00 0.00 C+0 HETATM 81 N UNK 0 -3.508 2.972 -1.598 0.00 0.00 N+0 HETATM 82 C UNK 0 -3.803 2.286 -2.812 0.00 0.00 C+0 HETATM 83 C UNK 0 -2.313 4.613 -0.395 0.00 0.00 C+0 HETATM 84 O UNK 0 -1.785 3.734 0.588 0.00 0.00 O+0 HETATM 85 O UNK 0 0.172 -2.017 -2.467 0.00 0.00 O+0 HETATM 86 C UNK 0 -1.224 -1.918 -2.343 0.00 0.00 C+0 HETATM 87 C UNK 0 -1.688 -1.024 -1.245 0.00 0.00 C+0 HETATM 88 H UNK 0 -9.672 -6.791 -0.113 0.00 0.00 H+0 HETATM 89 H UNK 0 -10.084 -6.230 -1.808 0.00 0.00 H+0 HETATM 90 H UNK 0 -6.309 -6.256 1.563 0.00 0.00 H+0 HETATM 91 H UNK 0 -8.071 -5.955 1.354 0.00 0.00 H+0 HETATM 92 H UNK 0 -6.859 -4.796 0.722 0.00 0.00 H+0 HETATM 93 H UNK 0 -5.575 -5.888 -2.193 0.00 0.00 H+0 HETATM 94 H UNK 0 -7.465 -5.886 -5.299 0.00 0.00 H+0 HETATM 95 H UNK 0 -8.519 -5.975 -8.609 0.00 0.00 H+0 HETATM 96 H UNK 0 -7.912 -7.002 -7.224 0.00 0.00 H+0 HETATM 97 H UNK 0 -8.617 -5.406 -6.881 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.701 -4.654 -9.275 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.299 -3.629 -7.845 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.316 -2.994 -9.201 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.971 -3.989 -5.712 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.473 -3.285 -1.252 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.069 -5.127 -1.260 0.00 0.00 H+0 HETATM 104 H UNK 0 0.767 -5.336 -2.604 0.00 0.00 H+0 HETATM 105 H UNK 0 1.032 -4.203 -0.421 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.429 -3.452 0.271 0.00 0.00 H+0 HETATM 107 H UNK 0 0.247 -1.356 -0.610 0.00 0.00 H+0 HETATM 108 H UNK 0 1.863 -0.114 -0.632 0.00 0.00 H+0 HETATM 109 H UNK 0 2.252 -0.523 3.588 0.00 0.00 H+0 HETATM 110 H UNK 0 3.509 2.466 6.839 0.00 0.00 H+0 HETATM 111 H UNK 0 4.775 1.216 6.978 0.00 0.00 H+0 HETATM 112 H UNK 0 4.869 2.431 5.681 0.00 0.00 H+0 HETATM 113 H UNK 0 6.474 -1.026 -0.712 0.00 0.00 H+0 HETATM 114 H UNK 0 6.529 0.826 1.791 0.00 0.00 H+0 HETATM 115 H UNK 0 7.773 0.708 0.522 0.00 0.00 H+0 HETATM 116 H UNK 0 11.629 0.598 -0.284 0.00 0.00 H+0 HETATM 117 H UNK 0 11.395 -0.460 -1.733 0.00 0.00 H+0 HETATM 118 H UNK 0 9.959 0.303 -0.995 0.00 0.00 H+0 HETATM 119 H UNK 0 3.844 -2.554 -1.523 0.00 0.00 H+0 HETATM 120 H UNK 0 5.002 2.533 -4.277 0.00 0.00 H+0 HETATM 121 H UNK 0 5.843 4.144 -2.589 0.00 0.00 H+0 HETATM 122 H UNK 0 2.487 2.334 0.299 0.00 0.00 H+0 HETATM 123 H UNK 0 2.600 4.200 0.529 0.00 0.00 H+0 HETATM 124 H UNK 0 4.098 4.548 3.934 0.00 0.00 H+0 HETATM 125 H UNK 0 2.440 7.113 4.222 0.00 0.00 H+0 HETATM 126 H UNK 0 3.915 6.614 5.089 0.00 0.00 H+0 HETATM 127 H UNK 0 3.993 7.146 3.395 0.00 0.00 H+0 HETATM 128 H UNK 0 2.240 3.330 4.266 0.00 0.00 H+0 HETATM 129 H UNK 0 2.112 5.853 5.769 0.00 0.00 H+0 HETATM 130 H UNK 0 0.394 2.779 5.248 0.00 0.00 H+0 HETATM 131 H UNK 0 0.003 3.005 8.258 0.00 0.00 H+0 HETATM 132 H UNK 0 1.178 1.979 7.414 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.455 1.258 8.132 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.836 -0.615 6.898 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.773 0.992 6.267 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.184 0.670 3.262 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.376 2.311 3.042 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.792 0.805 2.175 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.619 3.148 4.873 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.874 3.391 7.931 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.750 4.342 6.637 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.075 2.580 6.877 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.126 4.204 3.648 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.046 6.219 4.180 0.00 0.00 H+0 HETATM 145 H UNK 0 0.851 5.154 1.340 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.110 4.731 0.167 0.00 0.00 H+0 HETATM 147 H UNK 0 0.056 1.826 -0.650 0.00 0.00 H+0 HETATM 148 H UNK 0 0.903 3.230 -1.265 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.415 1.977 -2.264 0.00 0.00 H+0 HETATM 150 H UNK 0 0.062 2.914 -5.041 0.00 0.00 H+0 HETATM 151 H UNK 0 0.217 1.730 -3.693 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.411 2.154 -4.374 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.526 4.603 -2.525 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.406 2.313 -0.805 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.223 1.339 -2.889 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.868 1.930 -2.721 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.655 2.858 -3.730 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.698 5.546 -0.459 0.00 0.00 H+0 HETATM 159 H UNK 0 -3.317 4.883 -0.046 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.593 -1.496 -3.299 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.196 -0.060 -1.198 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.695 -1.502 -0.226 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.789 -0.832 -1.434 0.00 0.00 H+0 CONECT 1 2 88 89 CONECT 2 1 3 5 CONECT 3 2 4 CONECT 4 3 90 91 92 CONECT 5 2 6 7 CONECT 6 5 CONECT 7 5 8 93 CONECT 8 7 9 17 CONECT 9 8 10 94 CONECT 10 9 11 13 CONECT 11 10 12 CONECT 12 11 95 96 97 CONECT 13 10 14 16 CONECT 14 13 15 CONECT 15 14 98 99 100 CONECT 16 13 17 101 CONECT 17 16 18 8 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 22 86 102 CONECT 22 21 23 24 103 CONECT 23 22 104 CONECT 24 22 25 105 106 CONECT 25 24 26 85 107 CONECT 26 25 27 CONECT 27 26 28 44 108 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 36 CONECT 31 30 32 109 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 CONECT 35 34 110 111 112 CONECT 36 30 37 52 CONECT 37 36 38 44 CONECT 38 37 39 113 CONECT 39 38 40 114 115 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 116 117 118 CONECT 44 37 45 46 27 CONECT 45 44 119 CONECT 46 44 47 CONECT 47 46 48 CONECT 48 47 49 120 CONECT 49 48 50 121 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 36 122 CONECT 53 52 54 CONECT 54 53 55 73 123 CONECT 55 54 56 CONECT 56 55 57 58 124 CONECT 57 56 125 126 127 CONECT 58 56 59 71 128 CONECT 59 58 60 129 CONECT 60 59 61 CONECT 61 60 62 70 130 CONECT 62 61 63 131 132 CONECT 63 62 64 65 133 CONECT 64 63 134 CONECT 65 63 66 68 135 CONECT 66 65 67 CONECT 67 66 136 137 138 CONECT 68 65 69 70 139 CONECT 69 68 140 141 142 CONECT 70 68 61 CONECT 71 58 72 73 143 CONECT 72 71 144 CONECT 73 71 74 54 145 CONECT 74 73 75 CONECT 75 74 76 84 146 CONECT 76 75 77 147 148 CONECT 77 76 78 80 149 CONECT 78 77 79 CONECT 79 78 150 151 152 CONECT 80 77 81 83 153 CONECT 81 80 82 154 CONECT 82 81 155 156 157 CONECT 83 80 84 158 159 CONECT 84 83 75 CONECT 85 25 86 CONECT 86 85 87 21 160 CONECT 87 86 161 162 163 CONECT 88 1 CONECT 89 1 CONECT 90 4 CONECT 91 4 CONECT 92 4 CONECT 93 7 CONECT 94 9 CONECT 95 12 CONECT 96 12 CONECT 97 12 CONECT 98 15 CONECT 99 15 CONECT 100 15 CONECT 101 16 CONECT 102 21 CONECT 103 22 CONECT 104 23 CONECT 105 24 CONECT 106 24 CONECT 107 25 CONECT 108 27 CONECT 109 31 CONECT 110 35 CONECT 111 35 CONECT 112 35 CONECT 113 38 CONECT 114 39 CONECT 115 39 CONECT 116 43 CONECT 117 43 CONECT 118 43 CONECT 119 45 CONECT 120 48 CONECT 121 49 CONECT 122 52 CONECT 123 54 CONECT 124 56 CONECT 125 57 CONECT 126 57 CONECT 127 57 CONECT 128 58 CONECT 129 59 CONECT 130 61 CONECT 131 62 CONECT 132 62 CONECT 133 63 CONECT 134 64 CONECT 135 65 CONECT 136 67 CONECT 137 67 CONECT 138 67 CONECT 139 68 CONECT 140 69 CONECT 141 69 CONECT 142 69 CONECT 143 71 CONECT 144 72 CONECT 145 73 CONECT 146 75 CONECT 147 76 CONECT 148 76 CONECT 149 77 CONECT 150 79 CONECT 151 79 CONECT 152 79 CONECT 153 80 CONECT 154 81 CONECT 155 82 CONECT 156 82 CONECT 157 82 CONECT 158 83 CONECT 159 83 CONECT 160 86 CONECT 161 87 CONECT 162 87 CONECT 163 87 MASTER 0 0 0 0 0 0 0 0 163 0 338 0 END SMILES for NP0021342 (Esperamicin A2)[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])[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 NP0021342 (Esperamicin A2)InChI=1S/C57H76N4O22S4/c1-27-45(61-83-43-24-36(63)51(84-11)29(3)77-43)47(64)50(80-41-25-38(71-7)34(58-5)26-75-41)55(78-27)79-37-17-15-13-14-16-19-57(69)32(18-20-86-87-85-12)44(37)46(60-56(68)74-10)48(65)52(57)81-42-23-35(62)49(28(2)76-42)82-54(67)31-21-39(72-8)40(73-9)22-33(31)59-53(66)30(4)70-6/h13-14,18,21-22,27-29,34-38,41-43,45,47,49-52,55,58,61-64,69H,4,20,23-26H2,1-3,5-12H3,(H,59,66)(H,60,68)/b14-13-,32-18+/t27-,28+,29+,34-,35-,36-,37-,38-,41-,42+,43-,45+,47+,49+,50-,51+,52-,55-,57+/m0/s1 3D Structure for NP0021342 (Esperamicin A2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C57H76N4O22S4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1297.4800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1296.38340 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3S,4S,6R)-4-hydroxy-6-{[(5Z,9R,10R,13E)-9-hydroxy-2-{[(2R,3S,4R,5S,6S)-4-hydroxy-5-({[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-(methylsulfanyl)oxan-2-yl]oxy}amino)-3-{[(2S,4S,5S)-4-methoxy-5-(methylamino)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-3-yl 4,5-dimethoxy-2-(2-methoxyprop-2-enamido)benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3S,4S,6R)-4-hydroxy-6-{[(5Z,9R,10R,13E)-9-hydroxy-2-{[(2R,3S,4R,5S,6S)-4-hydroxy-5-({[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-(methylsulfanyl)oxan-2-yl]oxy}amino)-3-{[(2S,4S,5S)-4-methoxy-5-(methylamino)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-3-yl 4,5-dimethoxy-2-(2-methoxyprop-2-enamido)benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CNC1COC(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/C57H76N4O22S4/c1-27-45(61-83-43-24-36(63)51(84-11)29(3)77-43)47(64)50(80-41-25-38(71-7)34(58-5)26-75-41)55(78-27)79-37-17-15-13-14-16-19-57(69)32(18-20-86-87-85-12)44(37)46(60-56(68)74-10)48(65)52(57)81-42-23-35(62)49(28(2)76-42)82-54(67)31-21-39(72-8)40(73-9)22-33(31)59-53(66)30(4)70-6/h13-14,18,21-22,27-29,34-38,41-43,45,47,49-52,55,58,61-64,69H,4,20,23-26H2,1-3,5-12H3,(H,59,66)(H,60,68)/b14-13-,32-18+/t27?,28?,29?,34?,35?,36?,37-,38?,41?,42?,43?,45?,47?,49?,50?,51?,52?,55?,57+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HPRFQGMNEDASPB-VPVVSHQUSA-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 | NPA017369 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 139587920 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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