Showing NP-Card for 23-(6-methyl)heptanoic acid demalonylazalomycin F4a ester (NP0011589)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:13:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:09:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011589 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 23-(6-methyl)heptanoic acid demalonylazalomycin F4a ester | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 23-(6-methyl)heptanoic acid demalonylazalomycin F4a ester is found in Streptomyces sp. 211726. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011589 (23-(6-methyl)heptanoic acid demalonylazalomycin F4a ester)
Mrv1652307012121553D
186187 0 0 0 0 999 V2000
15.2900 2.8505 -1.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0711 3.4830 -1.9780 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0270 2.7764 -2.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0410 1.3637 -2.0646 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8106 3.3984 -2.6251 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5635 3.0748 -1.9772 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5369 3.5946 -0.5400 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1960 3.2069 0.0906 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0987 3.6843 1.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9315 2.9219 2.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7975 1.4632 2.6018 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6297 0.9410 3.3011 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2245 1.1822 2.9293 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7139 0.6851 1.6228 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3304 1.2741 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2893 0.3380 1.5278 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9797 -0.1489 0.2306 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6354 -1.0082 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4636 -0.8471 -1.8393 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5198 -2.1039 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7552 -2.3009 -1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3061 -2.9523 0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9743 -3.2679 1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9907 -3.5974 0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2162 -4.5272 -0.7522 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5653 -5.2439 -0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1810 -5.6185 -0.6969 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4320 -6.5757 -1.6738 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7799 -5.1082 -0.7161 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2229 -6.2450 -0.9207 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3006 -7.1553 -1.8040 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3160 -5.6213 -0.3389 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3808 -5.4337 0.4924 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.6256 -3.1631 -0.2724 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3878 -3.3168 1.0942 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9580 -1.9963 -0.6596 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6023 -0.9009 -0.0301 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6536 0.2262 0.2675 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6843 1.3879 -0.6297 C 0 0 1 0 0 0 0 0 0 0 0 0
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-10.6552 7.9404 1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2466 1.9508 -0.6942 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9350 2.6322 0.6047 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5704 3.8541 0.6271 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4253 2.7923 0.7406 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9477 3.8261 -0.2519 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5482 4.9564 0.4705 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8055 3.3017 -1.1127 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4171 3.3026 -0.2535 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6342 4.6176 0.1895 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6526 2.8803 -0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.0283 1.6164 -0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6757 0.6306 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9019 0.8662 1.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2295 1.3635 1.8129 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4995 2.7700 1.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.0831 -3.0509 -0.5758 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8677 -2.9099 0.5530 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1132 1.7787 -1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7399 3.3787 -0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0250 2.8677 -2.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0173 0.7133 -2.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0745 0.9255 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8276 4.0834 -3.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6973 3.4731 -2.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4814 1.9678 -1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6601 4.6916 -0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3764 3.1714 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0570 2.1211 -0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3906 3.6828 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1747 4.7914 1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8879 3.4823 3.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8413 1.0059 1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7253 1.1074 3.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7944 1.1668 4.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7478 -0.2198 3.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0906 2.3012 3.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6011 0.6816 3.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2035 -0.3806 1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1732 0.7254 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5433 1.2299 -0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6609 2.3206 0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1347 -0.5623 2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5302 -2.8661 -1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4709 -2.8789 -0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2461 -1.3833 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1752 -3.4122 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7377 -3.2464 2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9952 -3.2057 0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1849 -4.0239 -1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4687 -6.3133 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8194 -5.3339 0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3474 -4.8111 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3302 -6.1437 0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7924 -7.4197 -1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6835 -4.3589 -1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5605 -4.5974 0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1216 -5.7833 -1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4831 -8.0462 -1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0090 -6.3586 1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9144 -8.9280 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7150 -8.5412 0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7811 -8.6237 1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2764 -5.4944 0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5142 -7.6499 2.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2245 -8.3869 0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3605 -7.6838 -1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7797 -5.7910 -1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6730 -7.3084 -1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6062 -5.2660 0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7869 -7.9467 1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4811 -7.5759 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6365 -6.5925 2.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6053 -6.4180 -1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2808 -5.6960 1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5489 -4.3820 -2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2260 -3.2504 1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9005 -1.3229 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6528 0.4893 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6222 -0.2443 0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8613 1.0446 -1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6998 3.9266 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4107 5.0423 -0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7418 5.0740 -2.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.3431 6.7791 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6154 8.5769 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0301 8.8897 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.1636 9.1441 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5463 10.2866 0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1021 2.5898 -1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5422 1.0753 -0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2654 1.9749 1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6351 4.2482 1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9395 1.8120 0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2254 2.6939 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6546 4.6302 -2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9443 3.4512 -2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1313 4.4778 -1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6407 1.3416 -1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2150 -0.3454 -0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0783 0.6682 1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0870 1.3091 2.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5169 3.3160 1.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0863 3.2227 2.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0254 3.0386 0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6211 0.0807 -1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5854 -0.1965 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4379 -1.7373 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0372 -1.3727 -2.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4304 -3.9488 -1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7559 -3.3695 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 2 0 0 0 0
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78185 1 6 0 0 0
79186 1 0 0 0 0
M END
3D MOL for NP0011589 (23-(6-methyl)heptanoic acid demalonylazalomycin F4a ester)
RDKit 3D
186187 0 0 0 0 0 0 0 0999 V2000
15.2900 2.8505 -1.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0711 3.4830 -1.9780 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0270 2.7764 -2.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0410 1.3637 -2.0646 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8106 3.3984 -2.6251 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5635 3.0748 -1.9772 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5369 3.5946 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1960 3.2069 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0987 3.6843 1.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9315 2.9219 2.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7975 1.4632 2.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6297 0.9410 3.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2245 1.1822 2.9293 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7139 0.6851 1.6228 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3304 1.2741 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2893 0.3380 1.5278 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9797 -0.1489 0.2306 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6354 -1.0082 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4636 -0.8471 -1.8393 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5198 -2.1039 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7552 -2.3009 -1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3061 -2.9523 0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9743 -3.2679 1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9907 -3.5974 0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2162 -4.5272 -0.7522 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5653 -5.2439 -0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1810 -5.6185 -0.6969 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4320 -6.5757 -1.6738 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7799 -5.1082 -0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2229 -6.2450 -0.9207 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3006 -7.1553 -1.8040 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6392 -6.8382 0.3982 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3871 -8.3158 0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0955 -6.5591 0.7017 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3767 -6.7082 2.0534 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9731 -7.4233 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1743 -6.6823 -0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0817 -6.1558 0.3642 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5019 -7.1446 1.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3160 -5.6213 -0.3389 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3808 -5.4337 0.4924 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0366 -4.3247 -1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6256 -3.1631 -0.2724 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3878 -3.3168 1.0942 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9580 -1.9963 -0.6596 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6023 -0.9009 -0.0301 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6536 0.2262 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6843 1.3879 -0.6297 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4935 2.4499 -0.3472 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4104 3.1117 -1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5863 2.7312 -2.2453 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1618 4.2498 -0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1866 4.7930 -1.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9924 5.9309 -0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0913 7.0967 -0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9048 8.2664 -0.1092 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.6552 7.9404 1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9695 9.4208 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2466 1.9508 -0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9350 2.6322 0.6047 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5704 3.8541 0.6271 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4253 2.7923 0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9477 3.8261 -0.2519 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5482 4.9564 0.4705 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8055 3.3017 -1.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4171 3.3026 -0.2535 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6342 4.6176 0.1895 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6526 2.8803 -0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4286 3.9451 -1.6812 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0283 1.6164 -0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6757 0.6306 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9019 0.8662 1.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2295 1.3635 1.8129 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4995 2.7700 1.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7769 -0.5792 -0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3625 -1.8673 -1.4752 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7489 -2.0265 -2.7209 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0831 -3.0509 -0.5758 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8677 -2.9099 0.5530 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1132 1.7787 -1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7399 3.3787 -0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0250 2.8677 -2.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0173 0.7133 -2.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0745 0.9255 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8276 4.0834 -3.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6973 3.4731 -2.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4814 1.9678 -1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6601 4.6916 -0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3764 3.1714 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0570 2.1211 -0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3906 3.6828 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1747 4.7914 1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8879 3.4823 3.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8413 1.0059 1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7253 1.1074 3.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7944 1.1668 4.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7478 -0.2198 3.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0906 2.3012 3.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6011 0.6816 3.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2035 -0.3806 1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1732 0.7254 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5433 1.2299 -0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6609 2.3206 0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1347 -0.5623 2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5302 -2.8661 -1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4709 -2.8789 -0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2461 -1.3833 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1752 -3.4122 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7377 -3.2464 2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9952 -3.2057 0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1849 -4.0239 -1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4687 -6.3133 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8194 -5.3339 0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3474 -4.8111 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3302 -6.1437 0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7924 -7.4197 -1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6835 -4.3589 -1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5605 -4.5974 0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1216 -5.7833 -1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4831 -8.0462 -1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0090 -6.3586 1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9144 -8.9280 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7150 -8.5412 0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7811 -8.6237 1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2764 -5.4944 0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5142 -7.6499 2.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2245 -8.3869 0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3605 -7.6838 -1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7797 -5.7910 -1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6730 -7.3084 -1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6062 -5.2660 0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7869 -7.9467 1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4811 -7.5759 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6365 -6.5925 2.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6053 -6.4180 -1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2808 -5.6960 1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9814 -4.1337 -1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5489 -4.3820 -2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2260 -3.2504 1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9005 -1.3229 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6528 0.4893 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6222 -0.2443 0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8613 1.0446 -1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6998 3.9266 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4107 5.0423 -0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7418 5.0740 -2.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8632 3.9227 -1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5323 5.6198 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7353 6.2089 -1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5497 7.3880 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3431 6.7791 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6154 8.5769 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0301 8.8897 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5273 7.2817 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9699 7.4915 1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5884 9.7460 -0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1636 9.1441 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5463 10.2866 0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1021 2.5898 -1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5422 1.0753 -0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2654 1.9749 1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6351 4.2482 1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9395 1.8120 0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1969 3.1088 1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7431 4.1580 -0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7709 4.8857 1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0210 2.2611 -1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7162 3.9365 -2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2254 2.6939 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5245 5.2610 -0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6546 4.6302 -2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9443 3.4512 -2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1313 4.4778 -1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6407 1.3416 -1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2150 -0.3454 -0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0783 0.6682 1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0870 1.3091 2.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5169 3.3160 1.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0863 3.2227 2.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0254 3.0386 0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6211 0.0807 -1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5854 -0.1965 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4379 -1.7373 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0372 -1.3727 -2.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4304 -3.9488 -1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7559 -3.3695 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
20 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
30 31 1 0
30 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
43 44 1 1
43 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 2 0
50 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
48 59 1 0
59 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
68 70 2 0
70 71 1 0
71 72 2 0
72 73 1 0
73 74 1 0
46 75 1 0
75 76 1 0
76 77 1 0
76 78 1 0
78 79 1 0
73 16 1 0
78 43 1 0
1 80 1 0
1 81 1 0
1 82 1 0
4 83 1 0
4 84 1 0
5 85 1 0
6 86 1 0
6 87 1 0
7 88 1 0
7 89 1 0
8 90 1 0
8 91 1 0
9 92 1 0
10 93 1 0
11 94 1 0
11 95 1 0
12 96 1 0
12 97 1 0
13 98 1 0
13 99 1 0
14100 1 1
15101 1 0
15102 1 0
15103 1 0
16104 1 1
21105 1 0
21106 1 0
21107 1 0
22108 1 0
23109 1 0
24110 1 0
25111 1 6
26112 1 0
26113 1 0
26114 1 0
27115 1 1
28116 1 0
29117 1 0
29118 1 0
30119 1 6
31120 1 0
32121 1 1
33122 1 0
33123 1 0
33124 1 0
34125 1 6
35126 1 0
36127 1 0
36128 1 0
37129 1 0
37130 1 0
38131 1 1
39132 1 0
39133 1 0
39134 1 0
40135 1 6
41136 1 0
42137 1 0
42138 1 0
44139 1 0
46140 1 1
47141 1 0
47142 1 0
48143 1 6
52144 1 0
52145 1 0
53146 1 0
53147 1 0
54148 1 0
54149 1 0
55150 1 0
55151 1 0
56152 1 6
57153 1 0
57154 1 0
57155 1 0
58156 1 0
58157 1 0
58158 1 0
59159 1 0
59160 1 0
60161 1 1
61162 1 0
62163 1 0
62164 1 0
63165 1 6
64166 1 0
65167 1 0
65168 1 0
66169 1 1
67170 1 0
69171 1 0
69172 1 0
69173 1 0
70174 1 0
71175 1 0
72176 1 0
73177 1 1
74178 1 0
74179 1 0
74180 1 0
75181 1 0
75182 1 0
76183 1 6
77184 1 0
78185 1 6
79186 1 0
M END
3D SDF for NP0011589 (23-(6-methyl)heptanoic acid demalonylazalomycin F4a ester)
Mrv1652307012121553D
186187 0 0 0 0 999 V2000
15.2900 2.8505 -1.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0711 3.4830 -1.9780 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0270 2.7764 -2.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0410 1.3637 -2.0646 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8106 3.3984 -2.6251 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5635 3.0748 -1.9772 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5369 3.5946 -0.5400 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1960 3.2069 0.0906 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0987 3.6843 1.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9315 2.9219 2.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7975 1.4632 2.6018 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6297 0.9410 3.3011 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2245 1.1822 2.9293 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7139 0.6851 1.6228 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3304 1.2741 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2893 0.3380 1.5278 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9797 -0.1489 0.2306 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6354 -1.0082 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4636 -0.8471 -1.8393 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5198 -2.1039 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7552 -2.3009 -1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3061 -2.9523 0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9743 -3.2679 1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9907 -3.5974 0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2162 -4.5272 -0.7522 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5653 -5.2439 -0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1810 -5.6185 -0.6969 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4320 -6.5757 -1.6738 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7799 -5.1082 -0.7161 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2229 -6.2450 -0.9207 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3006 -7.1553 -1.8040 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6392 -6.8382 0.3982 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3871 -8.3158 0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0955 -6.5591 0.7017 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3767 -6.7082 2.0534 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9731 -7.4233 -0.1795 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1743 -6.6823 -0.6921 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0817 -6.1558 0.3642 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5019 -7.1446 1.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3160 -5.6213 -0.3389 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3808 -5.4337 0.4924 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0366 -4.3247 -1.0623 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6256 -3.1631 -0.2724 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3878 -3.3168 1.0942 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9580 -1.9963 -0.6596 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6023 -0.9009 -0.0301 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6536 0.2262 0.2675 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6843 1.3879 -0.6297 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4935 2.4499 -0.3472 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4104 3.1117 -1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5863 2.7312 -2.2453 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1618 4.2498 -0.5073 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1866 4.7930 -1.4632 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9924 5.9309 -0.9535 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0913 7.0967 -0.6299 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9048 8.2664 -0.1092 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.6552 7.9404 1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9695 9.4208 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2466 1.9508 -0.6942 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9350 2.6322 0.6047 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5704 3.8541 0.6271 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4253 2.7923 0.7406 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9477 3.8261 -0.2519 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5482 4.9564 0.4705 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8055 3.3017 -1.1127 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4171 3.3026 -0.2535 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6342 4.6176 0.1895 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6526 2.8803 -0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4286 3.9451 -1.6812 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0283 1.6164 -0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6757 0.6306 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9019 0.8662 1.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2295 1.3635 1.8129 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4995 2.7700 1.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7769 -0.5792 -0.8738 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3625 -1.8673 -1.4752 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7489 -2.0265 -2.7209 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0831 -3.0509 -0.5758 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8677 -2.9099 0.5530 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1132 1.7787 -1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7399 3.3787 -0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0250 2.8677 -2.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0173 0.7133 -2.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0745 0.9255 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8276 4.0834 -3.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6973 3.4731 -2.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4814 1.9678 -1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6601 4.6916 -0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3764 3.1714 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0570 2.1211 -0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3906 3.6828 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1747 4.7914 1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8879 3.4823 3.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8413 1.0059 1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7253 1.1074 3.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7944 1.1668 4.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7478 -0.2198 3.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0906 2.3012 3.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6011 0.6816 3.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2035 -0.3806 1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1732 0.7254 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5433 1.2299 -0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6609 2.3206 0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1347 -0.5623 2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5302 -2.8661 -1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4709 -2.8789 -0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2461 -1.3833 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1752 -3.4122 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7377 -3.2464 2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9952 -3.2057 0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1849 -4.0239 -1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4687 -6.3133 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8194 -5.3339 0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3474 -4.8111 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3302 -6.1437 0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7924 -7.4197 -1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6835 -4.3589 -1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5605 -4.5974 0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1216 -5.7833 -1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4831 -8.0462 -1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0090 -6.3586 1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9144 -8.9280 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7150 -8.5412 0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7811 -8.6237 1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2764 -5.4944 0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5142 -7.6499 2.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2245 -8.3869 0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3605 -7.6838 -1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7797 -5.7910 -1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6730 -7.3084 -1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6062 -5.2660 0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7869 -7.9467 1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4811 -7.5759 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6365 -6.5925 2.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6053 -6.4180 -1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2808 -5.6960 1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9814 -4.1337 -1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5489 -4.3820 -2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2260 -3.2504 1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9005 -1.3229 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6528 0.4893 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6222 -0.2443 0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8613 1.0446 -1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6998 3.9266 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4107 5.0423 -0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7418 5.0740 -2.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8632 3.9227 -1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5323 5.6198 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7353 6.2089 -1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5497 7.3880 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3431 6.7791 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6154 8.5769 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0301 8.8897 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5273 7.2817 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9699 7.4915 1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5884 9.7460 -0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1636 9.1441 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5463 10.2866 0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1021 2.5898 -1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5422 1.0753 -0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2654 1.9749 1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6351 4.2482 1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9395 1.8120 0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1969 3.1088 1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7431 4.1580 -0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7709 4.8857 1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0210 2.2611 -1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7162 3.9365 -2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2254 2.6939 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5245 5.2610 -0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6546 4.6302 -2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9443 3.4512 -2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1313 4.4778 -1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6407 1.3416 -1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2150 -0.3454 -0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0783 0.6682 1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0870 1.3091 2.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5169 3.3160 1.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0863 3.2227 2.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0254 3.0386 0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6211 0.0807 -1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5854 -0.1965 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4379 -1.7373 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0372 -1.3727 -2.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4304 -3.9488 -1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7559 -3.3695 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 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
20 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 1 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 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
48 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 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
66 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 2 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
46 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
73 16 1 0 0 0 0
78 43 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
4 83 1 0 0 0 0
4 84 1 0 0 0 0
5 85 1 0 0 0 0
6 86 1 0 0 0 0
6 87 1 0 0 0 0
7 88 1 0 0 0 0
7 89 1 0 0 0 0
8 90 1 0 0 0 0
8 91 1 0 0 0 0
9 92 1 0 0 0 0
10 93 1 0 0 0 0
11 94 1 0 0 0 0
11 95 1 0 0 0 0
12 96 1 0 0 0 0
12 97 1 0 0 0 0
13 98 1 0 0 0 0
13 99 1 0 0 0 0
14100 1 1 0 0 0
15101 1 0 0 0 0
15102 1 0 0 0 0
15103 1 0 0 0 0
16104 1 1 0 0 0
21105 1 0 0 0 0
21106 1 0 0 0 0
21107 1 0 0 0 0
22108 1 0 0 0 0
23109 1 0 0 0 0
24110 1 0 0 0 0
25111 1 6 0 0 0
26112 1 0 0 0 0
26113 1 0 0 0 0
26114 1 0 0 0 0
27115 1 1 0 0 0
28116 1 0 0 0 0
29117 1 0 0 0 0
29118 1 0 0 0 0
30119 1 6 0 0 0
31120 1 0 0 0 0
32121 1 1 0 0 0
33122 1 0 0 0 0
33123 1 0 0 0 0
33124 1 0 0 0 0
34125 1 6 0 0 0
35126 1 0 0 0 0
36127 1 0 0 0 0
36128 1 0 0 0 0
37129 1 0 0 0 0
37130 1 0 0 0 0
38131 1 1 0 0 0
39132 1 0 0 0 0
39133 1 0 0 0 0
39134 1 0 0 0 0
40135 1 6 0 0 0
41136 1 0 0 0 0
42137 1 0 0 0 0
42138 1 0 0 0 0
44139 1 0 0 0 0
46140 1 1 0 0 0
47141 1 0 0 0 0
47142 1 0 0 0 0
48143 1 6 0 0 0
52144 1 0 0 0 0
52145 1 0 0 0 0
53146 1 0 0 0 0
53147 1 0 0 0 0
54148 1 0 0 0 0
54149 1 0 0 0 0
55150 1 0 0 0 0
55151 1 0 0 0 0
56152 1 6 0 0 0
57153 1 0 0 0 0
57154 1 0 0 0 0
57155 1 0 0 0 0
58156 1 0 0 0 0
58157 1 0 0 0 0
58158 1 0 0 0 0
59159 1 0 0 0 0
59160 1 0 0 0 0
60161 1 1 0 0 0
61162 1 0 0 0 0
62163 1 0 0 0 0
62164 1 0 0 0 0
63165 1 6 0 0 0
64166 1 0 0 0 0
65167 1 0 0 0 0
65168 1 0 0 0 0
66169 1 1 0 0 0
67170 1 0 0 0 0
69171 1 0 0 0 0
69172 1 0 0 0 0
69173 1 0 0 0 0
70174 1 0 0 0 0
71175 1 0 0 0 0
72176 1 0 0 0 0
73177 1 1 0 0 0
74178 1 0 0 0 0
74179 1 0 0 0 0
74180 1 0 0 0 0
75181 1 0 0 0 0
75182 1 0 0 0 0
76183 1 6 0 0 0
77184 1 0 0 0 0
78185 1 6 0 0 0
79186 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011589
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@@]2([H])O[C@](O[H])(C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(\C([H])=C(\[H])/C(/[H])=C(\C(=O)O[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N\C([H])([H])[H])\N([H])[H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C(C([H])([H])[H])\[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C61H107N3O15/c1-38(2)21-16-17-27-56(73)77-48-32-46(65)31-47(66)33-51(68)39(3)23-19-25-43(7)57(42(6)22-15-13-11-12-14-18-30-64-60(62)63-10)78-59(75)44(8)26-20-24-40(4)52(69)36-53(70)45(9)50(67)29-28-41(5)55(72)37-61(76)58(74)54(71)35-49(34-48)79-61/h11-12,19-20,23-26,38,40-43,45-55,57-58,65-72,74,76H,13-18,21-22,27-37H2,1-10H3,(H3,62,63,64)/b12-11-,24-20-,25-19-,39-23-,44-26-/t40-,41+,42+,43+,45-,46-,47-,48+,49+,50-,51+,52-,53-,54-,55+,57+,58+,61-/m1/s1
> <INCHI_KEY>
FAMPEBFAKCFKOL-DCKXUKITSA-N
> <FORMULA>
C61H107N3O15
> <MOLECULAR_WEIGHT>
1122.533
> <EXACT_MASS>
1121.770219757
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
186
> <JCHEM_AVERAGE_POLARIZABILITY>
128.77720670001284
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,3S,5R,7R,9S,10Z,12Z,14S,15S,18Z,20Z,22R,23R,25R,26R,27R,30S,31S,33R,34S,35R)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(6Z)-10-[(E)-N''-methylcarbamimidamido]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 6-methylheptanoate
> <ALOGPS_LOGP>
3.35
> <JCHEM_LOGP>
4.532739291505092
> <ALOGPS_LOGS>
-5.04
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
13.12538935894191
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.91301233425927
> <JCHEM_PKA_STRONGEST_BASIC>
12.027101382551882
> <JCHEM_POLAR_SURFACE_AREA>
314.53999999999996
> <JCHEM_REFRACTIVITY>
312.56289999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.02e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5R,7R,9S,10Z,12Z,14S,15S,18Z,20Z,22R,23R,25R,26R,27R,30S,31S,33R,34S,35R)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(6Z)-10-[(E)-N''-methylcarbamimidamido]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 6-methylheptanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011589 (23-(6-methyl)heptanoic acid demalonylazalomycin F4a ester)
RDKit 3D
186187 0 0 0 0 0 0 0 0999 V2000
15.2900 2.8505 -1.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0711 3.4830 -1.9780 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0270 2.7764 -2.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0410 1.3637 -2.0646 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8106 3.3984 -2.6251 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5635 3.0748 -1.9772 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5369 3.5946 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1960 3.2069 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0987 3.6843 1.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9315 2.9219 2.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7975 1.4632 2.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6297 0.9410 3.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2245 1.1822 2.9293 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7139 0.6851 1.6228 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3304 1.2741 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2893 0.3380 1.5278 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9797 -0.1489 0.2306 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6354 -1.0082 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4636 -0.8471 -1.8393 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5198 -2.1039 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7552 -2.3009 -1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3061 -2.9523 0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9743 -3.2679 1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9907 -3.5974 0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2162 -4.5272 -0.7522 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5653 -5.2439 -0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1810 -5.6185 -0.6969 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4320 -6.5757 -1.6738 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7799 -5.1082 -0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2229 -6.2450 -0.9207 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3006 -7.1553 -1.8040 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6392 -6.8382 0.3982 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3871 -8.3158 0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0955 -6.5591 0.7017 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3767 -6.7082 2.0534 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9731 -7.4233 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1743 -6.6823 -0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0817 -6.1558 0.3642 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5019 -7.1446 1.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3160 -5.6213 -0.3389 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3808 -5.4337 0.4924 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0366 -4.3247 -1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6256 -3.1631 -0.2724 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3878 -3.3168 1.0942 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9580 -1.9963 -0.6596 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6023 -0.9009 -0.0301 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6536 0.2262 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6843 1.3879 -0.6297 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4935 2.4499 -0.3472 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4104 3.1117 -1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
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79186 1 0
M END
PDB for NP0011589 (23-(6-methyl)heptanoic acid demalonylazalomycin F4a ester)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 15.290 2.850 -1.562 0.00 0.00 C+0 HETATM 2 N UNK 0 14.071 3.483 -1.978 0.00 0.00 N+0 HETATM 3 C UNK 0 13.027 2.776 -2.210 0.00 0.00 C+0 HETATM 4 N UNK 0 13.041 1.364 -2.065 0.00 0.00 N+0 HETATM 5 N UNK 0 11.811 3.398 -2.625 0.00 0.00 N+0 HETATM 6 C UNK 0 10.563 3.075 -1.977 0.00 0.00 C+0 HETATM 7 C UNK 0 10.537 3.595 -0.540 0.00 0.00 C+0 HETATM 8 C UNK 0 9.196 3.207 0.091 0.00 0.00 C+0 HETATM 9 C UNK 0 9.099 3.684 1.481 0.00 0.00 C+0 HETATM 10 C UNK 0 8.931 2.922 2.536 0.00 0.00 C+0 HETATM 11 C UNK 0 8.797 1.463 2.602 0.00 0.00 C+0 HETATM 12 C UNK 0 7.630 0.941 3.301 0.00 0.00 C+0 HETATM 13 C UNK 0 6.224 1.182 2.929 0.00 0.00 C+0 HETATM 14 C UNK 0 5.714 0.685 1.623 0.00 0.00 C+0 HETATM 15 C UNK 0 6.330 1.274 0.392 0.00 0.00 C+0 HETATM 16 C UNK 0 4.289 0.338 1.528 0.00 0.00 C+0 HETATM 17 O UNK 0 3.980 -0.149 0.231 0.00 0.00 O+0 HETATM 18 C UNK 0 4.635 -1.008 -0.567 0.00 0.00 C+0 HETATM 19 O UNK 0 4.464 -0.847 -1.839 0.00 0.00 O+0 HETATM 20 C UNK 0 5.520 -2.104 -0.231 0.00 0.00 C+0 HETATM 21 C UNK 0 6.755 -2.301 -1.051 0.00 0.00 C+0 HETATM 22 C UNK 0 5.306 -2.952 0.761 0.00 0.00 C+0 HETATM 23 C UNK 0 3.974 -3.268 1.225 0.00 0.00 C+0 HETATM 24 C UNK 0 2.991 -3.597 0.411 0.00 0.00 C+0 HETATM 25 C UNK 0 3.216 -4.527 -0.752 0.00 0.00 C+0 HETATM 26 C UNK 0 4.565 -5.244 -0.628 0.00 0.00 C+0 HETATM 27 C UNK 0 2.181 -5.619 -0.697 0.00 0.00 C+0 HETATM 28 O UNK 0 2.432 -6.576 -1.674 0.00 0.00 O+0 HETATM 29 C UNK 0 0.780 -5.108 -0.716 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.223 -6.245 -0.921 0.00 0.00 C+0 HETATM 31 O UNK 0 0.301 -7.155 -1.804 0.00 0.00 O+0 HETATM 32 C UNK 0 -0.639 -6.838 0.398 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.387 -8.316 0.504 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.095 -6.559 0.702 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.377 -6.708 2.053 0.00 0.00 O+0 HETATM 36 C UNK 0 -2.973 -7.423 -0.180 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.174 -6.682 -0.692 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.082 -6.156 0.364 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.502 -7.145 1.390 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.316 -5.621 -0.339 0.00 0.00 C+0 HETATM 41 O UNK 0 -7.381 -5.434 0.492 0.00 0.00 O+0 HETATM 42 C UNK 0 -6.037 -4.325 -1.062 0.00 0.00 C+0 HETATM 43 C UNK 0 -6.626 -3.163 -0.272 0.00 0.00 C+0 HETATM 44 O UNK 0 -6.388 -3.317 1.094 0.00 0.00 O+0 HETATM 45 O UNK 0 -5.958 -1.996 -0.660 0.00 0.00 O+0 HETATM 46 C UNK 0 -6.602 -0.901 -0.030 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.654 0.226 0.268 0.00 0.00 C+0 HETATM 48 C UNK 0 -5.684 1.388 -0.630 0.00 0.00 C+0 HETATM 49 O UNK 0 -6.494 2.450 -0.347 0.00 0.00 O+0 HETATM 50 C UNK 0 -7.410 3.112 -1.091 0.00 0.00 C+0 HETATM 51 O UNK 0 -7.586 2.731 -2.245 0.00 0.00 O+0 HETATM 52 C UNK 0 -8.162 4.250 -0.507 0.00 0.00 C+0 HETATM 53 C UNK 0 -9.187 4.793 -1.463 0.00 0.00 C+0 HETATM 54 C UNK 0 -9.992 5.931 -0.954 0.00 0.00 C+0 HETATM 55 C UNK 0 -9.091 7.097 -0.630 0.00 0.00 C+0 HETATM 56 C UNK 0 -9.905 8.266 -0.109 0.00 0.00 C+0 HETATM 57 C UNK 0 -10.655 7.940 1.138 0.00 0.00 C+0 HETATM 58 C UNK 0 -8.970 9.421 0.138 0.00 0.00 C+0 HETATM 59 C UNK 0 -4.247 1.951 -0.694 0.00 0.00 C+0 HETATM 60 C UNK 0 -3.935 2.632 0.605 0.00 0.00 C+0 HETATM 61 O UNK 0 -4.570 3.854 0.627 0.00 0.00 O+0 HETATM 62 C UNK 0 -2.425 2.792 0.741 0.00 0.00 C+0 HETATM 63 C UNK 0 -1.948 3.826 -0.252 0.00 0.00 C+0 HETATM 64 O UNK 0 -1.548 4.956 0.471 0.00 0.00 O+0 HETATM 65 C UNK 0 -0.806 3.302 -1.113 0.00 0.00 C+0 HETATM 66 C UNK 0 0.417 3.303 -0.254 0.00 0.00 C+0 HETATM 67 O UNK 0 0.634 4.618 0.190 0.00 0.00 O+0 HETATM 68 C UNK 0 1.653 2.880 -0.970 0.00 0.00 C+0 HETATM 69 C UNK 0 2.429 3.945 -1.681 0.00 0.00 C+0 HETATM 70 C UNK 0 2.028 1.616 -0.968 0.00 0.00 C+0 HETATM 71 C UNK 0 1.676 0.631 0.015 0.00 0.00 C+0 HETATM 72 C UNK 0 1.902 0.866 1.294 0.00 0.00 C+0 HETATM 73 C UNK 0 3.229 1.363 1.813 0.00 0.00 C+0 HETATM 74 C UNK 0 3.499 2.770 1.540 0.00 0.00 C+0 HETATM 75 C UNK 0 -7.777 -0.579 -0.874 0.00 0.00 C+0 HETATM 76 C UNK 0 -8.363 -1.867 -1.475 0.00 0.00 C+0 HETATM 77 O UNK 0 -7.749 -2.026 -2.721 0.00 0.00 O+0 HETATM 78 C UNK 0 -8.083 -3.051 -0.576 0.00 0.00 C+0 HETATM 79 O UNK 0 -8.868 -2.910 0.553 0.00 0.00 O+0 HETATM 80 H UNK 0 15.113 1.779 -1.356 0.00 0.00 H+0 HETATM 81 H UNK 0 15.740 3.379 -0.698 0.00 0.00 H+0 HETATM 82 H UNK 0 16.025 2.868 -2.415 0.00 0.00 H+0 HETATM 83 H UNK 0 13.017 0.713 -2.882 0.00 0.00 H+0 HETATM 84 H UNK 0 13.075 0.926 -1.107 0.00 0.00 H+0 HETATM 85 H UNK 0 11.828 4.083 -3.394 0.00 0.00 H+0 HETATM 86 H UNK 0 9.697 3.473 -2.536 0.00 0.00 H+0 HETATM 87 H UNK 0 10.481 1.968 -1.939 0.00 0.00 H+0 HETATM 88 H UNK 0 10.660 4.692 -0.584 0.00 0.00 H+0 HETATM 89 H UNK 0 11.376 3.171 0.042 0.00 0.00 H+0 HETATM 90 H UNK 0 9.057 2.121 -0.030 0.00 0.00 H+0 HETATM 91 H UNK 0 8.391 3.683 -0.529 0.00 0.00 H+0 HETATM 92 H UNK 0 9.175 4.791 1.639 0.00 0.00 H+0 HETATM 93 H UNK 0 8.888 3.482 3.518 0.00 0.00 H+0 HETATM 94 H UNK 0 8.841 1.006 1.585 0.00 0.00 H+0 HETATM 95 H UNK 0 9.725 1.107 3.182 0.00 0.00 H+0 HETATM 96 H UNK 0 7.794 1.167 4.415 0.00 0.00 H+0 HETATM 97 H UNK 0 7.748 -0.220 3.347 0.00 0.00 H+0 HETATM 98 H UNK 0 6.091 2.301 3.009 0.00 0.00 H+0 HETATM 99 H UNK 0 5.601 0.682 3.721 0.00 0.00 H+0 HETATM 100 H UNK 0 6.204 -0.381 1.609 0.00 0.00 H+0 HETATM 101 H UNK 0 7.173 0.725 -0.044 0.00 0.00 H+0 HETATM 102 H UNK 0 5.543 1.230 -0.409 0.00 0.00 H+0 HETATM 103 H UNK 0 6.661 2.321 0.547 0.00 0.00 H+0 HETATM 104 H UNK 0 4.135 -0.562 2.192 0.00 0.00 H+0 HETATM 105 H UNK 0 6.530 -2.866 -1.990 0.00 0.00 H+0 HETATM 106 H UNK 0 7.471 -2.879 -0.428 0.00 0.00 H+0 HETATM 107 H UNK 0 7.246 -1.383 -1.364 0.00 0.00 H+0 HETATM 108 H UNK 0 6.175 -3.412 1.242 0.00 0.00 H+0 HETATM 109 H UNK 0 3.738 -3.246 2.297 0.00 0.00 H+0 HETATM 110 H UNK 0 1.995 -3.206 0.559 0.00 0.00 H+0 HETATM 111 H UNK 0 3.185 -4.024 -1.718 0.00 0.00 H+0 HETATM 112 H UNK 0 4.469 -6.313 -0.972 0.00 0.00 H+0 HETATM 113 H UNK 0 4.819 -5.334 0.450 0.00 0.00 H+0 HETATM 114 H UNK 0 5.347 -4.811 -1.244 0.00 0.00 H+0 HETATM 115 H UNK 0 2.330 -6.144 0.283 0.00 0.00 H+0 HETATM 116 H UNK 0 2.792 -7.420 -1.321 0.00 0.00 H+0 HETATM 117 H UNK 0 0.684 -4.359 -1.525 0.00 0.00 H+0 HETATM 118 H UNK 0 0.561 -4.597 0.252 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.122 -5.783 -1.374 0.00 0.00 H+0 HETATM 120 H UNK 0 0.483 -8.046 -1.440 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.009 -6.359 1.191 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.914 -8.928 -0.234 0.00 0.00 H+0 HETATM 123 H UNK 0 0.715 -8.541 0.563 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.781 -8.624 1.510 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.276 -5.494 0.442 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.514 -7.650 2.314 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.224 -8.387 0.302 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.361 -7.684 -1.071 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.780 -5.791 -1.257 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.673 -7.308 -1.454 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.606 -5.266 0.847 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.787 -7.947 1.602 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.481 -7.576 1.097 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.636 -6.593 2.365 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.605 -6.418 -1.076 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.281 -5.696 1.416 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.981 -4.134 -1.253 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.549 -4.382 -2.057 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.226 -3.250 1.622 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.901 -1.323 0.977 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.653 0.489 1.361 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.622 -0.244 0.157 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.861 1.045 -1.668 0.00 0.00 H+0 HETATM 144 H UNK 0 -8.700 3.927 0.412 0.00 0.00 H+0 HETATM 145 H UNK 0 -7.411 5.042 -0.266 0.00 0.00 H+0 HETATM 146 H UNK 0 -8.742 5.074 -2.444 0.00 0.00 H+0 HETATM 147 H UNK 0 -9.863 3.923 -1.709 0.00 0.00 H+0 HETATM 148 H UNK 0 -10.532 5.620 -0.028 0.00 0.00 H+0 HETATM 149 H UNK 0 -10.735 6.209 -1.743 0.00 0.00 H+0 HETATM 150 H UNK 0 -8.550 7.388 -1.544 0.00 0.00 H+0 HETATM 151 H UNK 0 -8.343 6.779 0.112 0.00 0.00 H+0 HETATM 152 H UNK 0 -10.615 8.577 -0.921 0.00 0.00 H+0 HETATM 153 H UNK 0 -11.030 8.890 1.569 0.00 0.00 H+0 HETATM 154 H UNK 0 -11.527 7.282 0.956 0.00 0.00 H+0 HETATM 155 H UNK 0 -9.970 7.492 1.890 0.00 0.00 H+0 HETATM 156 H UNK 0 -8.588 9.746 -0.855 0.00 0.00 H+0 HETATM 157 H UNK 0 -8.164 9.144 0.842 0.00 0.00 H+0 HETATM 158 H UNK 0 -9.546 10.287 0.570 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.102 2.590 -1.575 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.542 1.075 -0.765 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.265 1.975 1.437 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.635 4.248 1.545 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.940 1.812 0.625 0.00 0.00 H+0 HETATM 164 H UNK 0 -2.197 3.109 1.798 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.743 4.158 -0.953 0.00 0.00 H+0 HETATM 166 H UNK 0 -1.771 4.886 1.435 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.021 2.261 -1.411 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.716 3.937 -2.012 0.00 0.00 H+0 HETATM 169 H UNK 0 0.225 2.694 0.642 0.00 0.00 H+0 HETATM 170 H UNK 0 0.525 5.261 -0.561 0.00 0.00 H+0 HETATM 171 H UNK 0 1.655 4.630 -2.133 0.00 0.00 H+0 HETATM 172 H UNK 0 2.944 3.451 -2.540 0.00 0.00 H+0 HETATM 173 H UNK 0 3.131 4.478 -1.041 0.00 0.00 H+0 HETATM 174 H UNK 0 2.641 1.342 -1.824 0.00 0.00 H+0 HETATM 175 H UNK 0 1.215 -0.345 -0.292 0.00 0.00 H+0 HETATM 176 H UNK 0 1.078 0.668 1.981 0.00 0.00 H+0 HETATM 177 H UNK 0 3.087 1.309 2.922 0.00 0.00 H+0 HETATM 178 H UNK 0 2.517 3.316 1.705 0.00 0.00 H+0 HETATM 179 H UNK 0 4.086 3.223 2.396 0.00 0.00 H+0 HETATM 180 H UNK 0 4.025 3.039 0.641 0.00 0.00 H+0 HETATM 181 H UNK 0 -7.621 0.081 -1.715 0.00 0.00 H+0 HETATM 182 H UNK 0 -8.585 -0.197 -0.191 0.00 0.00 H+0 HETATM 183 H UNK 0 -9.438 -1.737 -1.657 0.00 0.00 H+0 HETATM 184 H UNK 0 -7.037 -1.373 -2.897 0.00 0.00 H+0 HETATM 185 H UNK 0 -8.430 -3.949 -1.143 0.00 0.00 H+0 HETATM 186 H UNK 0 -9.756 -3.369 0.428 0.00 0.00 H+0 CONECT 1 2 80 81 82 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 83 84 CONECT 5 3 6 85 CONECT 6 5 7 86 87 CONECT 7 6 8 88 89 CONECT 8 7 9 90 91 CONECT 9 8 10 92 CONECT 10 9 11 93 CONECT 11 10 12 94 95 CONECT 12 11 13 96 97 CONECT 13 12 14 98 99 CONECT 14 13 15 16 100 CONECT 15 14 101 102 103 CONECT 16 14 17 73 104 CONECT 17 16 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 22 CONECT 21 20 105 106 107 CONECT 22 20 23 108 CONECT 23 22 24 109 CONECT 24 23 25 110 CONECT 25 24 26 27 111 CONECT 26 25 112 113 114 CONECT 27 25 28 29 115 CONECT 28 27 116 CONECT 29 27 30 117 118 CONECT 30 29 31 32 119 CONECT 31 30 120 CONECT 32 30 33 34 121 CONECT 33 32 122 123 124 CONECT 34 32 35 36 125 CONECT 35 34 126 CONECT 36 34 37 127 128 CONECT 37 36 38 129 130 CONECT 38 37 39 40 131 CONECT 39 38 132 133 134 CONECT 40 38 41 42 135 CONECT 41 40 136 CONECT 42 40 43 137 138 CONECT 43 42 44 45 78 CONECT 44 43 139 CONECT 45 43 46 CONECT 46 45 47 75 140 CONECT 47 46 48 141 142 CONECT 48 47 49 59 143 CONECT 49 48 50 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 144 145 CONECT 53 52 54 146 147 CONECT 54 53 55 148 149 CONECT 55 54 56 150 151 CONECT 56 55 57 58 152 CONECT 57 56 153 154 155 CONECT 58 56 156 157 158 CONECT 59 48 60 159 160 CONECT 60 59 61 62 161 CONECT 61 60 162 CONECT 62 60 63 163 164 CONECT 63 62 64 65 165 CONECT 64 63 166 CONECT 65 63 66 167 168 CONECT 66 65 67 68 169 CONECT 67 66 170 CONECT 68 66 69 70 CONECT 69 68 171 172 173 CONECT 70 68 71 174 CONECT 71 70 72 175 CONECT 72 71 73 176 CONECT 73 72 74 16 177 CONECT 74 73 178 179 180 CONECT 75 46 76 181 182 CONECT 76 75 77 78 183 CONECT 77 76 184 CONECT 78 76 79 43 185 CONECT 79 78 186 CONECT 80 1 CONECT 81 1 CONECT 82 1 CONECT 83 4 CONECT 84 4 CONECT 85 5 CONECT 86 6 CONECT 87 6 CONECT 88 7 CONECT 89 7 CONECT 90 8 CONECT 91 8 CONECT 92 9 CONECT 93 10 CONECT 94 11 CONECT 95 11 CONECT 96 12 CONECT 97 12 CONECT 98 13 CONECT 99 13 CONECT 100 14 CONECT 101 15 CONECT 102 15 CONECT 103 15 CONECT 104 16 CONECT 105 21 CONECT 106 21 CONECT 107 21 CONECT 108 22 CONECT 109 23 CONECT 110 24 CONECT 111 25 CONECT 112 26 CONECT 113 26 CONECT 114 26 CONECT 115 27 CONECT 116 28 CONECT 117 29 CONECT 118 29 CONECT 119 30 CONECT 120 31 CONECT 121 32 CONECT 122 33 CONECT 123 33 CONECT 124 33 CONECT 125 34 CONECT 126 35 CONECT 127 36 CONECT 128 36 CONECT 129 37 CONECT 130 37 CONECT 131 38 CONECT 132 39 CONECT 133 39 CONECT 134 39 CONECT 135 40 CONECT 136 41 CONECT 137 42 CONECT 138 42 CONECT 139 44 CONECT 140 46 CONECT 141 47 CONECT 142 47 CONECT 143 48 CONECT 144 52 CONECT 145 52 CONECT 146 53 CONECT 147 53 CONECT 148 54 CONECT 149 54 CONECT 150 55 CONECT 151 55 CONECT 152 56 CONECT 153 57 CONECT 154 57 CONECT 155 57 CONECT 156 58 CONECT 157 58 CONECT 158 58 CONECT 159 59 CONECT 160 59 CONECT 161 60 CONECT 162 61 CONECT 163 62 CONECT 164 62 CONECT 165 63 CONECT 166 64 CONECT 167 65 CONECT 168 65 CONECT 169 66 CONECT 170 67 CONECT 171 69 CONECT 172 69 CONECT 173 69 CONECT 174 70 CONECT 175 71 CONECT 176 72 CONECT 177 73 CONECT 178 74 CONECT 179 74 CONECT 180 74 CONECT 181 75 CONECT 182 75 CONECT 183 76 CONECT 184 77 CONECT 185 78 CONECT 186 79 MASTER 0 0 0 0 0 0 0 0 186 0 374 0 END SMILES for NP0011589 (23-(6-methyl)heptanoic acid demalonylazalomycin F4a ester)[H]O[C@]1([H])C([H])([H])[C@@]2([H])O[C@](O[H])(C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(\C([H])=C(\[H])/C(/[H])=C(\C(=O)O[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N\C([H])([H])[H])\N([H])[H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C(C([H])([H])[H])\[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]1([H])O[H] INCHI for NP0011589 (23-(6-methyl)heptanoic acid demalonylazalomycin F4a ester)InChI=1S/C61H107N3O15/c1-38(2)21-16-17-27-56(73)77-48-32-46(65)31-47(66)33-51(68)39(3)23-19-25-43(7)57(42(6)22-15-13-11-12-14-18-30-64-60(62)63-10)78-59(75)44(8)26-20-24-40(4)52(69)36-53(70)45(9)50(67)29-28-41(5)55(72)37-61(76)58(74)54(71)35-49(34-48)79-61/h11-12,19-20,23-26,38,40-43,45-55,57-58,65-72,74,76H,13-18,21-22,27-37H2,1-10H3,(H3,62,63,64)/b12-11-,24-20-,25-19-,39-23-,44-26-/t40-,41+,42+,43+,45-,46-,47-,48+,49+,50-,51+,52-,53-,54-,55+,57+,58+,61-/m1/s1 3D Structure for NP0011589 (23-(6-methyl)heptanoic acid demalonylazalomycin F4a ester) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C61H107N3O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1122.5330 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1121.77022 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,3S,5R,7R,9S,10Z,12Z,14S,15S,18Z,20Z,22R,23R,25R,26R,27R,30S,31S,33R,34S,35R)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(6Z)-10-[(E)-N''-methylcarbamimidamido]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 6-methylheptanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,3S,5R,7R,9S,10Z,12Z,14S,15S,18Z,20Z,22R,23R,25R,26R,27R,30S,31S,33R,34S,35R)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(6Z)-10-[(E)-N''-methylcarbamimidamido]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 6-methylheptanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CN=C(N)NCCCC=CCCC[C@H](C)[C@@H]1OC(=O)\C(C)=C/C=C\C(C)C(O)CC(O)C(C)C(O)CC[C@H](C)[C@@H](O)C[C@@]2(O)O[C@H](C[C@@H](O)[C@@H]2O)C[C@H](C[C@H](O)C[C@@H](O)C[C@H](O)\C(C)=C/C=C\C1C)OC(=O)CCCCC(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C61H107N3O15/c1-38(2)21-16-17-27-56(73)77-48-32-46(65)31-47(66)33-51(68)39(3)23-19-25-43(7)57(42(6)22-15-13-11-12-14-18-30-64-60(62)63-10)78-59(75)44(8)26-20-24-40(4)52(69)36-53(70)45(9)50(67)29-28-41(5)55(72)37-61(76)58(74)54(71)35-49(34-48)79-61/h11-12,19-20,23-26,38,40-43,45-55,57-58,65-72,74,76H,13-18,21-22,27-37H2,1-10H3,(H3,62,63,64)/b12-11?,24-20-,25-19-,39-23-,44-26-/t40?,41-,42-,43?,45?,46+,47+,48-,49-,50?,51-,52?,53?,54+,55-,57-,58-,61+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FAMPEBFAKCFKOL-DCKXUKITSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
