Showing NP-Card for Ambobactin (NP0014729)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:49:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:18:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014729 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ambobactin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ambobactin is found in Streptomyces. It was first documented in 2015 (PMID: 26370952). Based on a literature review very few articles have been published on Ambobactin. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0014729 (Ambobactin)
Mrv1652307042107083D
168174 0 0 0 0 999 V2000
2.4734 5.5366 -2.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4096 5.3768 -0.7486 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7828 5.3758 -0.2960 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5400 4.2474 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6725 4.1023 -0.4950 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1563 3.2220 1.0711 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2641 3.8375 2.4773 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6513 4.3517 2.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3302 4.8498 2.6243 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8334 2.6866 0.9040 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4507 1.5893 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4630 1.7627 -0.6813 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0318 0.2410 0.0994 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2625 0.0727 0.8045 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4784 -0.3111 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4404 -0.5027 -1.0777 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7491 -0.4918 0.8695 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2195 0.7120 1.6268 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5335 1.7804 0.8181 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8058 -0.8854 -0.0272 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4714 -2.1368 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1141 -2.9569 0.9054 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5606 -2.4785 -0.9413 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0768 -3.7983 -0.7222 N 0 0 1 0 0 0 0 0 0 0 0 0
9.0533 -2.3058 -2.3365 C 0 0 2 0 0 0 0 0 0 0 0 0
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11.2307 -3.0003 -3.0268 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7648 -2.5131 -4.6987 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9876 -0.8085 0.5393 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1238 -0.0481 1.5689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2122 -1.2476 -0.4979 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2057 -2.2110 -1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6367 -1.9782 -2.6190 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7523 -3.6224 -1.3014 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.9230 -3.7021 -2.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3665 -5.3374 -0.7061 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8073 -4.5892 0.4800 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4903 -4.0845 0.0166 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7665 -4.0637 0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7288 -3.8664 1.9287 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0841 -4.2511 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9590 -5.0934 0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6354 -5.8006 1.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5894 -5.2784 3.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2323 -6.2768 4.0211 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0438 -7.4311 3.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6810 -8.7113 3.7483 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5587 -9.7374 2.8299 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8105 -9.4443 1.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1682 -8.1809 1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2970 -7.1341 2.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5938 -2.2693 -1.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9552 -1.9505 -2.5141 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2699 -1.1407 -0.7643 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5220 -0.6972 -1.5049 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2202 -0.2760 -2.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5824 -1.7140 -1.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6485 -2.8370 -0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7727 -3.5311 -0.8547 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4649 -2.9030 -1.8203 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6858 -3.2300 -2.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2198 -2.4341 -3.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5327 -1.3219 -3.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7389 -1.7765 -2.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3451 -0.0483 -0.5626 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6014 1.3307 -0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5485 2.0482 0.3792 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9071 1.2440 1.6127 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7665 0.8401 2.3043 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6581 2.1903 2.5532 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0536 1.4628 3.8258 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8540 2.7935 1.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8051 3.2076 0.8963 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1428 4.5534 0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1726 5.3450 1.6524 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9393 5.2702 -0.9362 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.0490 6.5367 -0.7479 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8154 6.9473 -1.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7214 8.0663 -1.9295 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5669 6.1449 -1.2598 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3063 6.7124 -0.2236 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7032 6.5941 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3845 7.5463 0.2375 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5045 5.2849 -2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7989 4.8376 -2.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2728 6.5683 -2.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8526 4.4646 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2372 6.3404 -0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8711 2.3762 1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0647 3.0357 3.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2293 3.6471 3.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6113 5.3230 3.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2157 4.5636 1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7192 5.5419 3.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0705 3.2019 1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2393 -0.0071 -0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3173 0.2258 1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6161 -1.3401 1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0824 0.4753 2.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4199 1.0792 2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1009 2.4063 1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1014 -0.2064 -0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4237 -1.7695 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7803 -4.4882 -1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1212 -3.8240 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6657 -1.2600 -2.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1933 -3.0034 -2.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8845 -2.0977 -5.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5502 -1.5254 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2731 0.4566 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7593 0.7154 2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7564 -0.7369 2.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0830 -3.8373 -2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5746 -5.1656 -2.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3827 -4.1158 -3.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0572 -6.3848 -0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4783 -5.3134 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5030 -3.8114 0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7153 -5.2852 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9600 -5.2838 0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7895 -4.2825 3.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1062 -6.2103 5.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4812 -8.9494 4.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2739 -10.7339 3.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7212 -10.2293 0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3608 -7.9696 0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9526 -4.3505 -1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5750 -1.5348 0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9538 0.2119 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5974 -0.9567 -3.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1205 -0.0671 -3.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6795 0.7228 -3.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.0868 -4.4179 -0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8818 0.7881 3.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9678 3.0051 2.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3182 1.6695 4.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0240 1.8905 4.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1321 2.2625 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7272 2.6553 2.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7295 3.8694 1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9782 2.9673 1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0025 4.6162 -1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5550 4.4448 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1503 6.3735 -2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0904 7.1309 -0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7349 6.3237 0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1309 8.3540 -0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8665 7.6533 0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8303 5.1269 -0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1666 7.2365 0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0014729 (Ambobactin)
RDKit 3D
168174 0 0 0 0 0 0 0 0999 V2000
2.4734 5.5366 -2.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4096 5.3768 -0.7486 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7828 5.3758 -0.2960 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5400 4.2474 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6725 4.1023 -0.4950 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1563 3.2220 1.0711 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2641 3.8375 2.4773 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6513 4.3517 2.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3302 4.8498 2.6243 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8334 2.6866 0.9040 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4507 1.5893 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4630 1.7627 -0.6813 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0318 0.2410 0.0994 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2625 0.0727 0.8045 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4784 -0.3111 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4404 -0.5027 -1.0777 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7491 -0.4918 0.8695 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2195 0.7120 1.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5335 1.7804 0.8181 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8058 -0.8854 -0.0272 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4714 -2.1368 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1141 -2.9569 0.9054 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5606 -2.4785 -0.9413 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0768 -3.7983 -0.7222 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0533 -2.3058 -2.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0827 -2.6280 -3.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2307 -3.0003 -3.0268 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7648 -2.5131 -4.6987 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9876 -0.8085 0.5393 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1238 -0.0481 1.5689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2122 -1.2476 -0.4979 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2057 -2.2110 -1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6367 -1.9782 -2.6190 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7523 -3.6224 -1.3014 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9077 -4.4743 -1.8515 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9230 -3.7021 -2.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3665 -5.3374 -0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8073 -4.5892 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4903 -4.0845 0.0166 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7288 -3.8664 1.9287 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.8711 2.3762 1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0647 3.0357 3.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2293 3.6471 3.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6113 5.3230 3.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2157 4.5636 1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7192 5.5419 3.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0705 3.2019 1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.3173 0.2258 1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6161 -1.3401 1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0824 0.4753 2.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4199 1.0792 2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5502 -1.5254 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2731 0.4566 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7593 0.7154 2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7564 -0.7369 2.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1666 7.2365 0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
6 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
17 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
23 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
13 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 2 0
40 42 1 0
42 43 2 0
43 44 1 0
44 45 2 0
45 46 1 0
46 47 1 0
47 48 2 0
48 49 1 0
49 50 2 0
50 51 1 0
51 52 2 0
42 53 1 0
53 54 1 0
54 55 2 0
54 56 1 0
56 57 1 0
57 58 1 0
57 59 1 0
59 60 2 0
60 61 1 0
61 62 1 0
62 63 2 0
63 64 1 0
64 65 2 0
65 66 1 0
66 67 2 0
56 68 1 0
68 69 1 0
69 70 2 0
69 71 1 0
71 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
74 76 1 0
71 77 1 0
77 78 1 0
78 79 2 0
78 80 1 0
80 81 1 0
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83 84 1 0
84 85 1 0
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86 88 1 0
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90 2 1 0
39 34 1 0
52 44 1 0
67 59 1 0
85 80 1 0
52 47 1 0
67 62 1 0
1 92 1 0
1 93 1 0
1 94 1 0
2 95 1 6
3 96 1 0
6 97 1 1
7 98 1 1
8 99 1 0
8100 1 0
8101 1 0
9102 1 0
10103 1 0
13104 1 6
14105 1 0
17106 1 1
18107 1 0
18108 1 0
19109 1 0
20110 1 0
23111 1 1
24112 1 0
24113 1 0
25114 1 0
25115 1 0
28116 1 0
29117 1 1
30118 1 0
30119 1 0
30120 1 0
34121 1 6
35122 1 6
36123 1 0
37124 1 0
37125 1 0
38126 1 0
38127 1 0
43128 1 0
45129 1 0
46130 1 0
48131 1 0
49132 1 0
50133 1 0
51134 1 0
53135 1 0
56136 1 1
57137 1 1
58138 1 0
58139 1 0
58140 1 0
60141 1 0
61142 1 0
63143 1 0
64144 1 0
65145 1 0
66146 1 0
68147 1 0
71148 1 6
72149 1 6
73150 1 0
74151 1 1
75152 1 0
75153 1 0
75154 1 0
76155 1 0
76156 1 0
76157 1 0
77158 1 0
80159 1 6
81160 1 1
82161 1 0
83162 1 0
83163 1 0
84164 1 0
84165 1 0
88166 1 0
88167 1 0
89168 1 0
M END
3D SDF for NP0014729 (Ambobactin)
Mrv1652307042107083D
168174 0 0 0 0 999 V2000
2.4734 5.5366 -2.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4096 5.3768 -0.7486 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7828 5.3758 -0.2960 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5400 4.2474 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6725 4.1023 -0.4950 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1563 3.2220 1.0711 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2641 3.8375 2.4773 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6513 4.3517 2.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3302 4.8498 2.6243 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8334 2.6866 0.9040 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4507 1.5893 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4630 1.7627 -0.6813 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0318 0.2410 0.0994 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2625 0.0727 0.8045 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4784 -0.3111 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4404 -0.5027 -1.0777 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7491 -0.4918 0.8695 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2195 0.7120 1.6268 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5335 1.7804 0.8181 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8058 -0.8854 -0.0272 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4714 -2.1368 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1141 -2.9569 0.9054 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5606 -2.4785 -0.9413 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0768 -3.7983 -0.7222 N 0 0 1 0 0 0 0 0 0 0 0 0
9.0533 -2.3058 -2.3365 C 0 0 2 0 0 0 0 0 0 0 0 0
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11.2307 -3.0003 -3.0268 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7648 -2.5131 -4.6987 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.1238 -0.0481 1.5689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2122 -1.2476 -0.4979 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2057 -2.2110 -1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6367 -1.9782 -2.6190 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7523 -3.6224 -1.3014 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9077 -4.4743 -1.8515 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9230 -3.7021 -2.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3665 -5.3374 -0.7061 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8073 -4.5892 0.4800 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4903 -4.0845 0.0166 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7665 -4.0637 0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0841 -4.2511 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5894 -5.2784 3.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2323 -6.2768 4.0211 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0438 -7.4311 3.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6810 -8.7113 3.7483 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1682 -8.1809 1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2970 -7.1341 2.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2699 -1.1407 -0.7643 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.6858 -3.2300 -2.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2198 -2.4341 -3.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7389 -1.7765 -2.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3451 -0.0483 -0.5626 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6014 1.3307 -0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9451 2.0962 -1.2955 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5485 2.0482 0.3792 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9071 1.2440 1.6127 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7665 0.8401 2.3043 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6581 2.1903 2.5532 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0536 1.4628 3.8258 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8540 2.7935 1.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8051 3.2076 0.8963 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1428 4.5534 0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1726 5.3450 1.6524 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0490 6.5367 -0.7479 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8154 6.9473 -1.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7214 8.0663 -1.9295 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5669 6.1449 -1.2598 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3063 6.7124 -0.2236 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7032 6.5941 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3845 7.5463 0.2375 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5045 5.2849 -2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7989 4.8376 -2.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2728 6.5683 -2.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8526 4.4646 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2372 6.3404 -0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8711 2.3762 1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0647 3.0357 3.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2293 3.6471 3.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6113 5.3230 3.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2157 4.5636 1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7192 5.5419 3.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0705 3.2019 1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2393 -0.0071 -0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3173 0.2258 1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6161 -1.3401 1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0824 0.4753 2.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4199 1.0792 2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1009 2.4063 1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1014 -0.2064 -0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4237 -1.7695 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.1212 -3.8240 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6657 -1.2600 -2.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1933 -3.0034 -2.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8845 -2.0977 -5.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5502 -1.5254 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2731 0.4566 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7593 0.7154 2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7564 -0.7369 2.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0830 -3.8373 -2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5746 -5.1656 -2.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3827 -4.1158 -3.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0572 -6.3848 -0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4783 -5.3134 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5030 -3.8114 0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7153 -5.2852 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9600 -5.2838 0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7895 -4.2825 3.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1062 -6.2103 5.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4812 -8.9494 4.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2739 -10.7339 3.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7212 -10.2293 0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3608 -7.9696 0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9526 -4.3505 -1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5750 -1.5348 0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9538 0.2119 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5974 -0.9567 -3.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1205 -0.0671 -3.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6795 0.7228 -3.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9267 -3.1054 0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0868 -4.4179 -0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2356 -4.1245 -2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1811 -2.7153 -3.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9428 -0.6902 -4.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7827 -0.1069 -3.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3324 -0.3833 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4417 2.3710 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4963 0.3554 1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8818 0.7881 3.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9678 3.0051 2.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3182 1.6695 4.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2099 0.3727 3.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0240 1.8905 4.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1321 2.2625 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7272 2.6553 2.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7295 3.8694 1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9782 2.9673 1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0025 4.6162 -1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5550 4.4448 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1503 6.3735 -2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0904 7.1309 -0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7349 6.3237 0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1309 8.3540 -0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8665 7.6533 0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0838 6.2266 -2.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8303 5.1269 -0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1666 7.2365 0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
6 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
17 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
13 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
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34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
42 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
56 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
71 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
81 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 2 0 0 0 0
86 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 2 0 0 0 0
90 2 1 0 0 0 0
39 34 1 0 0 0 0
52 44 1 0 0 0 0
67 59 1 0 0 0 0
85 80 1 0 0 0 0
52 47 1 0 0 0 0
67 62 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
2 95 1 6 0 0 0
3 96 1 0 0 0 0
6 97 1 1 0 0 0
7 98 1 1 0 0 0
8 99 1 0 0 0 0
8100 1 0 0 0 0
8101 1 0 0 0 0
9102 1 0 0 0 0
10103 1 0 0 0 0
13104 1 6 0 0 0
14105 1 0 0 0 0
17106 1 1 0 0 0
18107 1 0 0 0 0
18108 1 0 0 0 0
19109 1 0 0 0 0
20110 1 0 0 0 0
23111 1 1 0 0 0
24112 1 0 0 0 0
24113 1 0 0 0 0
25114 1 0 0 0 0
25115 1 0 0 0 0
28116 1 0 0 0 0
29117 1 1 0 0 0
30118 1 0 0 0 0
30119 1 0 0 0 0
30120 1 0 0 0 0
34121 1 6 0 0 0
35122 1 6 0 0 0
36123 1 0 0 0 0
37124 1 0 0 0 0
37125 1 0 0 0 0
38126 1 0 0 0 0
38127 1 0 0 0 0
43128 1 0 0 0 0
45129 1 0 0 0 0
46130 1 0 0 0 0
48131 1 0 0 0 0
49132 1 0 0 0 0
50133 1 0 0 0 0
51134 1 0 0 0 0
53135 1 0 0 0 0
56136 1 1 0 0 0
57137 1 1 0 0 0
58138 1 0 0 0 0
58139 1 0 0 0 0
58140 1 0 0 0 0
60141 1 0 0 0 0
61142 1 0 0 0 0
63143 1 0 0 0 0
64144 1 0 0 0 0
65145 1 0 0 0 0
66146 1 0 0 0 0
68147 1 0 0 0 0
71148 1 6 0 0 0
72149 1 6 0 0 0
73150 1 0 0 0 0
74151 1 1 0 0 0
75152 1 0 0 0 0
75153 1 0 0 0 0
75154 1 0 0 0 0
76155 1 0 0 0 0
76156 1 0 0 0 0
76157 1 0 0 0 0
77158 1 0 0 0 0
80159 1 6 0 0 0
81160 1 1 0 0 0
82161 1 0 0 0 0
83162 1 0 0 0 0
83163 1 0 0 0 0
84164 1 0 0 0 0
84165 1 0 0 0 0
88166 1 0 0 0 0
88167 1 0 0 0 0
89168 1 0 0 0 0
M END
> <DATABASE_ID>
NP0014729
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@]([H])(N([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C([H])([H])C(=O)N2C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@]2([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])\C(=C(/[H])C2=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C23)C(=O)N2C([H])([H])C([H])([H])[C@]([H])(O[H])[C@]2([H])C(=O)O[C@]1([H])C([H])([H])[H])[C@]([H])(C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])[H])[C@@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C59H77N13O19/c1-25(2)49(80)46-56(87)67-43(26(3)33-22-62-36-14-10-8-12-32(33)36)53(84)65-37(19-30-21-61-35-13-9-7-11-31(30)35)58(89)72-18-16-40(76)48(72)59(90)91-29(6)45(69-52(83)38(24-73)66-51(82)34(60)20-42(78)79)55(86)68-44(28(5)74)54(85)64-27(4)50(81)63-23-41(77)71-17-15-39(75)47(71)57(88)70-46/h7-14,19,21-22,25-29,34,38-40,43-49,61-62,73-76,80H,15-18,20,23-24,60H2,1-6H3,(H,63,81)(H,64,85)(H,65,84)(H,66,82)(H,67,87)(H,68,86)(H,69,83)(H,70,88)(H,78,79)/b37-19+/t26-,27+,28+,29+,34-,38-,39+,40-,43-,44+,45-,46+,47+,48+,49-/m0/s1
> <INCHI_KEY>
JPKJEQMJEKKOJN-SAEPALGJSA-N
> <FORMULA>
C59H77N13O19
> <MOLECULAR_WEIGHT>
1272.337
> <EXACT_MASS>
1271.545867311
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
168
> <JCHEM_AVERAGE_POLARIZABILITY>
128.7333991692626
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S)-3-amino-3-{[(1S)-1-{[(3E,6S,9R,12R,13R,21R,24R,27S,28R,31R,32S)-13,32-dihydroxy-9-[(1S)-1-hydroxy-2-methylpropyl]-24-[(1R)-1-hydroxyethyl]-6-[(1S)-1-(1H-indol-3-yl)ethyl]-3-[(1H-indol-3-yl)methylidene]-21,28-dimethyl-2,5,8,11,17,20,23,26,30-nonaoxo-29-oxa-1,4,7,10,16,19,22,25-octaazatricyclo[29.3.0.0^{12,16}]tetratriacontan-27-yl]carbamoyl}-2-hydroxyethyl]carbamoyl}propanoic acid
> <ALOGPS_LOGP>
-0.85
> <JCHEM_LOGP>
-8.77630635458204
> <ALOGPS_LOGS>
-3.92
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.06514689802452
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3712899368990796
> <JCHEM_PKA_STRONGEST_BASIC>
8.224643613154116
> <JCHEM_POLAR_SURFACE_AREA>
495.7699999999999
> <JCHEM_REFRACTIVITY>
315.41249999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.54e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-amino-3-{[(1S)-1-{[(3E,6S,9R,12R,13R,21R,24R,27S,28R,31R,32S)-13,32-dihydroxy-9-[(1S)-1-hydroxy-2-methylpropyl]-24-[(1R)-1-hydroxyethyl]-6-[(1S)-1-(1H-indol-3-yl)ethyl]-3-(1H-indol-3-ylmethylidene)-21,28-dimethyl-2,5,8,11,17,20,23,26,30-nonaoxo-29-oxa-1,4,7,10,16,19,22,25-octaazatricyclo[29.3.0.0^{12,16}]tetratriacontan-27-yl]carbamoyl}-2-hydroxyethyl]carbamoyl}propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014729 (Ambobactin)
RDKit 3D
168174 0 0 0 0 0 0 0 0999 V2000
2.4734 5.5366 -2.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4096 5.3768 -0.7486 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7828 5.3758 -0.2960 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5400 4.2474 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6725 4.1023 -0.4950 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1563 3.2220 1.0711 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2641 3.8375 2.4773 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6513 4.3517 2.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3302 4.8498 2.6243 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8334 2.6866 0.9040 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4507 1.5893 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4630 1.7627 -0.6813 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0318 0.2410 0.0994 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2625 0.0727 0.8045 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4784 -0.3111 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4404 -0.5027 -1.0777 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7491 -0.4918 0.8695 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2195 0.7120 1.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5335 1.7804 0.8181 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8058 -0.8854 -0.0272 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4714 -2.1368 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1141 -2.9569 0.9054 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5606 -2.4785 -0.9413 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0768 -3.7983 -0.7222 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0533 -2.3058 -2.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0827 -2.6280 -3.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2307 -3.0003 -3.0268 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7648 -2.5131 -4.6987 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9876 -0.8085 0.5393 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1238 -0.0481 1.5689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2122 -1.2476 -0.4979 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2057 -2.2110 -1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6367 -1.9782 -2.6190 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7523 -3.6224 -1.3014 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9077 -4.4743 -1.8515 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9230 -3.7021 -2.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3665 -5.3374 -0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8073 -4.5892 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4903 -4.0845 0.0166 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7665 -4.0637 0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7288 -3.8664 1.9287 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0841 -4.2511 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9590 -5.0934 0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6354 -5.8006 1.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5894 -5.2784 3.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2323 -6.2768 4.0211 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0438 -7.4311 3.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6810 -8.7113 3.7483 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5587 -9.7374 2.8299 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8105 -9.4443 1.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1682 -8.1809 1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2970 -7.1341 2.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5596 -3.6258 -1.0906 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5938 -2.2693 -1.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9552 -1.9505 -2.5141 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2699 -1.1407 -0.7643 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5220 -0.6972 -1.5049 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2202 -0.2760 -2.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5824 -1.7140 -1.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6485 -2.8370 -0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7727 -3.5311 -0.8547 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4649 -2.9030 -1.8203 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6858 -3.2300 -2.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2198 -2.4341 -3.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5327 -1.3219 -3.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3013 -0.9963 -3.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7389 -1.7765 -2.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3451 -0.0483 -0.5626 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6014 1.3307 -0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9451 2.0962 -1.2955 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5485 2.0482 0.3792 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9071 1.2440 1.6127 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7665 0.8401 2.3043 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6581 2.1903 2.5532 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0536 1.4628 3.8258 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8540 2.7935 1.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8051 3.2076 0.8963 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1428 4.5534 0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1726 5.3450 1.6524 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4685 5.1476 -0.6651 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9393 5.2702 -0.9362 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1320 5.4409 -2.3141 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3062 6.5756 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0724 7.4064 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0490 6.5367 -0.7479 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8154 6.9473 -1.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7214 8.0663 -1.9295 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5669 6.1449 -1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3063 6.7124 -0.2236 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7032 6.5941 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3845 7.5463 0.2375 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5045 5.2849 -2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7989 4.8376 -2.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2728 6.5683 -2.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8526 4.4646 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2372 6.3404 -0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8711 2.3762 1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0647 3.0357 3.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2293 3.6471 3.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6113 5.3230 3.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2157 4.5636 1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7192 5.5419 3.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0705 3.2019 1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2393 -0.0071 -0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3173 0.2258 1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6161 -1.3401 1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0824 0.4753 2.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4199 1.0792 2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1009 2.4063 1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1014 -0.2064 -0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4237 -1.7695 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7803 -4.4882 -1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1212 -3.8240 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6657 -1.2600 -2.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1933 -3.0034 -2.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8845 -2.0977 -5.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5502 -1.5254 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2731 0.4566 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7593 0.7154 2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7564 -0.7369 2.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9267 -3.1054 0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.9428 -0.6902 -4.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3324 -0.3833 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4417 2.3710 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4963 0.3554 1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8818 0.7881 3.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9678 3.0051 2.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3182 1.6695 4.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2099 0.3727 3.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0240 1.8905 4.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1321 2.2625 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7272 2.6553 2.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7295 3.8694 1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9782 2.9673 1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0025 4.6162 -1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5550 4.4448 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1503 6.3735 -2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0904 7.1309 -0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7349 6.3237 0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1309 8.3540 -0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8665 7.6533 0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0838 6.2266 -2.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8303 5.1269 -0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1666 7.2365 0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
6 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
17 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
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25 26 1 0
26 27 2 0
26 28 1 0
13 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
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39 34 1 0
52 44 1 0
67 59 1 0
85 80 1 0
52 47 1 0
67 62 1 0
1 92 1 0
1 93 1 0
1 94 1 0
2 95 1 6
3 96 1 0
6 97 1 1
7 98 1 1
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8100 1 0
8101 1 0
9102 1 0
10103 1 0
13104 1 6
14105 1 0
17106 1 1
18107 1 0
18108 1 0
19109 1 0
20110 1 0
23111 1 1
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25114 1 0
25115 1 0
28116 1 0
29117 1 1
30118 1 0
30119 1 0
30120 1 0
34121 1 6
35122 1 6
36123 1 0
37124 1 0
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38127 1 0
43128 1 0
45129 1 0
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50133 1 0
51134 1 0
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71148 1 6
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84165 1 0
88166 1 0
88167 1 0
89168 1 0
M END
PDB for NP0014729 (Ambobactin)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 2.473 5.537 -2.274 0.00 0.00 C+0 HETATM 2 C UNK 0 2.410 5.377 -0.749 0.00 0.00 C+0 HETATM 3 N UNK 0 3.783 5.376 -0.296 0.00 0.00 N+0 HETATM 4 C UNK 0 4.540 4.247 0.081 0.00 0.00 C+0 HETATM 5 O UNK 0 5.673 4.102 -0.495 0.00 0.00 O+0 HETATM 6 C UNK 0 4.156 3.222 1.071 0.00 0.00 C+0 HETATM 7 C UNK 0 4.264 3.837 2.477 0.00 0.00 C+0 HETATM 8 C UNK 0 5.651 4.352 2.730 0.00 0.00 C+0 HETATM 9 O UNK 0 3.330 4.850 2.624 0.00 0.00 O+0 HETATM 10 N UNK 0 2.833 2.687 0.904 0.00 0.00 N+0 HETATM 11 C UNK 0 2.451 1.589 0.125 0.00 0.00 C+0 HETATM 12 O UNK 0 1.463 1.763 -0.681 0.00 0.00 O+0 HETATM 13 C UNK 0 3.032 0.241 0.099 0.00 0.00 C+0 HETATM 14 N UNK 0 4.263 0.073 0.805 0.00 0.00 N+0 HETATM 15 C UNK 0 5.478 -0.311 0.165 0.00 0.00 C+0 HETATM 16 O UNK 0 5.440 -0.503 -1.078 0.00 0.00 O+0 HETATM 17 C UNK 0 6.749 -0.492 0.870 0.00 0.00 C+0 HETATM 18 C UNK 0 7.220 0.712 1.627 0.00 0.00 C+0 HETATM 19 O UNK 0 7.534 1.780 0.818 0.00 0.00 O+0 HETATM 20 N UNK 0 7.806 -0.885 -0.027 0.00 0.00 N+0 HETATM 21 C UNK 0 8.471 -2.137 0.021 0.00 0.00 C+0 HETATM 22 O UNK 0 8.114 -2.957 0.905 0.00 0.00 O+0 HETATM 23 C UNK 0 9.561 -2.478 -0.941 0.00 0.00 C+0 HETATM 24 N UNK 0 10.077 -3.798 -0.722 0.00 0.00 N+0 HETATM 25 C UNK 0 9.053 -2.306 -2.337 0.00 0.00 C+0 HETATM 26 C UNK 0 10.083 -2.628 -3.340 0.00 0.00 C+0 HETATM 27 O UNK 0 11.231 -3.000 -3.027 0.00 0.00 O+0 HETATM 28 O UNK 0 9.765 -2.513 -4.699 0.00 0.00 O+0 HETATM 29 C UNK 0 1.988 -0.809 0.539 0.00 0.00 C+0 HETATM 30 C UNK 0 1.124 -0.048 1.569 0.00 0.00 C+0 HETATM 31 O UNK 0 1.212 -1.248 -0.498 0.00 0.00 O+0 HETATM 32 C UNK 0 1.206 -2.211 -1.417 0.00 0.00 C+0 HETATM 33 O UNK 0 1.637 -1.978 -2.619 0.00 0.00 O+0 HETATM 34 C UNK 0 0.752 -3.622 -1.301 0.00 0.00 C+0 HETATM 35 C UNK 0 1.908 -4.474 -1.851 0.00 0.00 C+0 HETATM 36 O UNK 0 2.923 -3.702 -2.379 0.00 0.00 O+0 HETATM 37 C UNK 0 2.366 -5.337 -0.706 0.00 0.00 C+0 HETATM 38 C UNK 0 1.807 -4.589 0.480 0.00 0.00 C+0 HETATM 39 N UNK 0 0.490 -4.085 0.017 0.00 0.00 N+0 HETATM 40 C UNK 0 -0.767 -4.064 0.692 0.00 0.00 C+0 HETATM 41 O UNK 0 -0.729 -3.866 1.929 0.00 0.00 O+0 HETATM 42 C UNK 0 -2.084 -4.251 0.092 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.959 -5.093 0.701 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.635 -5.801 1.919 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.589 -5.278 3.180 0.00 0.00 C+0 HETATM 46 N UNK 0 -2.232 -6.277 4.021 0.00 0.00 N+0 HETATM 47 C UNK 0 -2.044 -7.431 3.361 0.00 0.00 C+0 HETATM 48 C UNK 0 -1.681 -8.711 3.748 0.00 0.00 C+0 HETATM 49 C UNK 0 -1.559 -9.737 2.830 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.811 -9.444 1.510 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.168 -8.181 1.129 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.297 -7.134 2.037 0.00 0.00 C+0 HETATM 53 N UNK 0 -2.560 -3.626 -1.091 0.00 0.00 N+0 HETATM 54 C UNK 0 -2.594 -2.269 -1.448 0.00 0.00 C+0 HETATM 55 O UNK 0 -1.955 -1.950 -2.514 0.00 0.00 O+0 HETATM 56 C UNK 0 -3.270 -1.141 -0.764 0.00 0.00 C+0 HETATM 57 C UNK 0 -4.522 -0.697 -1.505 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.220 -0.276 -2.909 0.00 0.00 C+0 HETATM 59 C UNK 0 -5.582 -1.714 -1.464 0.00 0.00 C+0 HETATM 60 C UNK 0 -5.649 -2.837 -0.628 0.00 0.00 C+0 HETATM 61 N UNK 0 -6.773 -3.531 -0.855 0.00 0.00 N+0 HETATM 62 C UNK 0 -7.465 -2.903 -1.820 0.00 0.00 C+0 HETATM 63 C UNK 0 -8.686 -3.230 -2.394 0.00 0.00 C+0 HETATM 64 C UNK 0 -9.220 -2.434 -3.376 0.00 0.00 C+0 HETATM 65 C UNK 0 -8.533 -1.322 -3.774 0.00 0.00 C+0 HETATM 66 C UNK 0 -7.301 -0.996 -3.192 0.00 0.00 C+0 HETATM 67 C UNK 0 -6.739 -1.777 -2.205 0.00 0.00 C+0 HETATM 68 N UNK 0 -2.345 -0.048 -0.563 0.00 0.00 N+0 HETATM 69 C UNK 0 -2.601 1.331 -0.501 0.00 0.00 C+0 HETATM 70 O UNK 0 -1.945 2.096 -1.296 0.00 0.00 O+0 HETATM 71 C UNK 0 -3.549 2.048 0.379 0.00 0.00 C+0 HETATM 72 C UNK 0 -3.907 1.244 1.613 0.00 0.00 C+0 HETATM 73 O UNK 0 -2.767 0.840 2.304 0.00 0.00 O+0 HETATM 74 C UNK 0 -4.658 2.190 2.553 0.00 0.00 C+0 HETATM 75 C UNK 0 -5.054 1.463 3.826 0.00 0.00 C+0 HETATM 76 C UNK 0 -5.854 2.793 1.880 0.00 0.00 C+0 HETATM 77 N UNK 0 -2.805 3.208 0.896 0.00 0.00 N+0 HETATM 78 C UNK 0 -3.143 4.553 0.651 0.00 0.00 C+0 HETATM 79 O UNK 0 -3.173 5.345 1.652 0.00 0.00 O+0 HETATM 80 C UNK 0 -3.469 5.148 -0.665 0.00 0.00 C+0 HETATM 81 C UNK 0 -4.939 5.270 -0.936 0.00 0.00 C+0 HETATM 82 O UNK 0 -5.132 5.441 -2.314 0.00 0.00 O+0 HETATM 83 C UNK 0 -5.306 6.576 -0.265 0.00 0.00 C+0 HETATM 84 C UNK 0 -4.072 7.406 -0.166 0.00 0.00 C+0 HETATM 85 N UNK 0 -3.049 6.537 -0.748 0.00 0.00 N+0 HETATM 86 C UNK 0 -1.815 6.947 -1.318 0.00 0.00 C+0 HETATM 87 O UNK 0 -1.721 8.066 -1.930 0.00 0.00 O+0 HETATM 88 C UNK 0 -0.567 6.145 -1.260 0.00 0.00 C+0 HETATM 89 N UNK 0 0.306 6.712 -0.224 0.00 0.00 N+0 HETATM 90 C UNK 0 1.703 6.594 -0.223 0.00 0.00 C+0 HETATM 91 O UNK 0 2.385 7.546 0.238 0.00 0.00 O+0 HETATM 92 H UNK 0 3.505 5.285 -2.658 0.00 0.00 H+0 HETATM 93 H UNK 0 1.799 4.838 -2.780 0.00 0.00 H+0 HETATM 94 H UNK 0 2.273 6.568 -2.571 0.00 0.00 H+0 HETATM 95 H UNK 0 1.853 4.465 -0.559 0.00 0.00 H+0 HETATM 96 H UNK 0 4.237 6.340 -0.258 0.00 0.00 H+0 HETATM 97 H UNK 0 4.871 2.376 1.022 0.00 0.00 H+0 HETATM 98 H UNK 0 4.065 3.036 3.224 0.00 0.00 H+0 HETATM 99 H UNK 0 6.229 3.647 3.389 0.00 0.00 H+0 HETATM 100 H UNK 0 5.611 5.323 3.300 0.00 0.00 H+0 HETATM 101 H UNK 0 6.216 4.564 1.804 0.00 0.00 H+0 HETATM 102 H UNK 0 3.719 5.542 3.194 0.00 0.00 H+0 HETATM 103 H UNK 0 2.071 3.202 1.449 0.00 0.00 H+0 HETATM 104 H UNK 0 3.239 -0.007 -0.976 0.00 0.00 H+0 HETATM 105 H UNK 0 4.317 0.226 1.855 0.00 0.00 H+0 HETATM 106 H UNK 0 6.616 -1.340 1.597 0.00 0.00 H+0 HETATM 107 H UNK 0 8.082 0.475 2.280 0.00 0.00 H+0 HETATM 108 H UNK 0 6.420 1.079 2.335 0.00 0.00 H+0 HETATM 109 H UNK 0 8.101 2.406 1.339 0.00 0.00 H+0 HETATM 110 H UNK 0 8.101 -0.206 -0.761 0.00 0.00 H+0 HETATM 111 H UNK 0 10.424 -1.770 -0.826 0.00 0.00 H+0 HETATM 112 H UNK 0 9.780 -4.488 -1.465 0.00 0.00 H+0 HETATM 113 H UNK 0 11.121 -3.824 -0.620 0.00 0.00 H+0 HETATM 114 H UNK 0 8.666 -1.260 -2.429 0.00 0.00 H+0 HETATM 115 H UNK 0 8.193 -3.003 -2.491 0.00 0.00 H+0 HETATM 116 H UNK 0 8.884 -2.098 -5.005 0.00 0.00 H+0 HETATM 117 H UNK 0 2.550 -1.525 1.128 0.00 0.00 H+0 HETATM 118 H UNK 0 0.273 0.457 1.107 0.00 0.00 H+0 HETATM 119 H UNK 0 1.759 0.715 2.099 0.00 0.00 H+0 HETATM 120 H UNK 0 0.756 -0.737 2.355 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.083 -3.837 -2.014 0.00 0.00 H+0 HETATM 122 H UNK 0 1.575 -5.166 -2.650 0.00 0.00 H+0 HETATM 123 H UNK 0 3.383 -4.116 -3.139 0.00 0.00 H+0 HETATM 124 H UNK 0 2.057 -6.385 -0.765 0.00 0.00 H+0 HETATM 125 H UNK 0 3.478 -5.313 -0.708 0.00 0.00 H+0 HETATM 126 H UNK 0 2.503 -3.811 0.743 0.00 0.00 H+0 HETATM 127 H UNK 0 1.715 -5.285 1.311 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.960 -5.284 0.275 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.789 -4.282 3.565 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.106 -6.210 5.054 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.481 -8.949 4.785 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.274 -10.734 3.148 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.721 -10.229 0.776 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.361 -7.970 0.096 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.953 -4.351 -1.802 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.575 -1.535 0.240 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.954 0.212 -0.989 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.597 -0.957 -3.688 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.120 -0.067 -3.055 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.680 0.723 -3.090 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.927 -3.105 0.102 0.00 0.00 H+0 HETATM 142 H UNK 0 -7.087 -4.418 -0.376 0.00 0.00 H+0 HETATM 143 H UNK 0 -9.236 -4.125 -2.071 0.00 0.00 H+0 HETATM 144 H UNK 0 -10.181 -2.715 -3.812 0.00 0.00 H+0 HETATM 145 H UNK 0 -8.943 -0.690 -4.544 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.783 -0.107 -3.517 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.332 -0.383 -0.452 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.442 2.371 -0.174 0.00 0.00 H+0 HETATM 149 H UNK 0 -4.496 0.355 1.389 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.882 0.788 3.272 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.968 3.005 2.843 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.318 1.670 4.605 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.210 0.373 3.656 0.00 0.00 H+0 HETATM 154 H UNK 0 -6.024 1.891 4.151 0.00 0.00 H+0 HETATM 155 H UNK 0 -6.132 2.263 0.947 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.727 2.655 2.561 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.729 3.869 1.762 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.978 2.967 1.484 0.00 0.00 H+0 HETATM 159 H UNK 0 -3.002 4.616 -1.516 0.00 0.00 H+0 HETATM 160 H UNK 0 -5.555 4.445 -0.556 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.150 6.373 -2.581 0.00 0.00 H+0 HETATM 162 H UNK 0 -6.090 7.131 -0.836 0.00 0.00 H+0 HETATM 163 H UNK 0 -5.735 6.324 0.723 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.131 8.354 -0.731 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.866 7.653 0.876 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.084 6.227 -2.255 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.830 5.127 -0.966 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.167 7.237 0.557 0.00 0.00 H+0 CONECT 1 2 92 93 94 CONECT 2 1 3 90 95 CONECT 3 2 4 96 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 10 97 CONECT 7 6 8 9 98 CONECT 8 7 99 100 101 CONECT 9 7 102 CONECT 10 6 11 103 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 29 104 CONECT 14 13 15 105 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 20 106 CONECT 18 17 19 107 108 CONECT 19 18 109 CONECT 20 17 21 110 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 25 111 CONECT 24 23 112 113 CONECT 25 23 26 114 115 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 116 CONECT 29 13 30 31 117 CONECT 30 29 118 119 120 CONECT 31 29 32 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 39 121 CONECT 35 34 36 37 122 CONECT 36 35 123 CONECT 37 35 38 124 125 CONECT 38 37 39 126 127 CONECT 39 38 40 34 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 53 CONECT 43 42 44 128 CONECT 44 43 45 52 CONECT 45 44 46 129 CONECT 46 45 47 130 CONECT 47 46 48 52 CONECT 48 47 49 131 CONECT 49 48 50 132 CONECT 50 49 51 133 CONECT 51 50 52 134 CONECT 52 51 44 47 CONECT 53 42 54 135 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 68 136 CONECT 57 56 58 59 137 CONECT 58 57 138 139 140 CONECT 59 57 60 67 CONECT 60 59 61 141 CONECT 61 60 62 142 CONECT 62 61 63 67 CONECT 63 62 64 143 CONECT 64 63 65 144 CONECT 65 64 66 145 CONECT 66 65 67 146 CONECT 67 66 59 62 CONECT 68 56 69 147 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 77 148 CONECT 72 71 73 74 149 CONECT 73 72 150 CONECT 74 72 75 76 151 CONECT 75 74 152 153 154 CONECT 76 74 155 156 157 CONECT 77 71 78 158 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 81 85 159 CONECT 81 80 82 83 160 CONECT 82 81 161 CONECT 83 81 84 162 163 CONECT 84 83 85 164 165 CONECT 85 84 86 80 CONECT 86 85 87 88 CONECT 87 86 CONECT 88 86 89 166 167 CONECT 89 88 90 168 CONECT 90 89 91 2 CONECT 91 90 CONECT 92 1 CONECT 93 1 CONECT 94 1 CONECT 95 2 CONECT 96 3 CONECT 97 6 CONECT 98 7 CONECT 99 8 CONECT 100 8 CONECT 101 8 CONECT 102 9 CONECT 103 10 CONECT 104 13 CONECT 105 14 CONECT 106 17 CONECT 107 18 CONECT 108 18 CONECT 109 19 CONECT 110 20 CONECT 111 23 CONECT 112 24 CONECT 113 24 CONECT 114 25 CONECT 115 25 CONECT 116 28 CONECT 117 29 CONECT 118 30 CONECT 119 30 CONECT 120 30 CONECT 121 34 CONECT 122 35 CONECT 123 36 CONECT 124 37 CONECT 125 37 CONECT 126 38 CONECT 127 38 CONECT 128 43 CONECT 129 45 CONECT 130 46 CONECT 131 48 CONECT 132 49 CONECT 133 50 CONECT 134 51 CONECT 135 53 CONECT 136 56 CONECT 137 57 CONECT 138 58 CONECT 139 58 CONECT 140 58 CONECT 141 60 CONECT 142 61 CONECT 143 63 CONECT 144 64 CONECT 145 65 CONECT 146 66 CONECT 147 68 CONECT 148 71 CONECT 149 72 CONECT 150 73 CONECT 151 74 CONECT 152 75 CONECT 153 75 CONECT 154 75 CONECT 155 76 CONECT 156 76 CONECT 157 76 CONECT 158 77 CONECT 159 80 CONECT 160 81 CONECT 161 82 CONECT 162 83 CONECT 163 83 CONECT 164 84 CONECT 165 84 CONECT 166 88 CONECT 167 88 CONECT 168 89 MASTER 0 0 0 0 0 0 0 0 168 0 348 0 END SMILES for NP0014729 (Ambobactin)[H]OC(=O)C([H])([H])[C@]([H])(N([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C([H])([H])C(=O)N2C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@]2([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])\C(=C(/[H])C2=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C23)C(=O)N2C([H])([H])C([H])([H])[C@]([H])(O[H])[C@]2([H])C(=O)O[C@]1([H])C([H])([H])[H])[C@]([H])(C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])[H])[C@@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])O[H] INCHI for NP0014729 (Ambobactin)InChI=1S/C59H77N13O19/c1-25(2)49(80)46-56(87)67-43(26(3)33-22-62-36-14-10-8-12-32(33)36)53(84)65-37(19-30-21-61-35-13-9-7-11-31(30)35)58(89)72-18-16-40(76)48(72)59(90)91-29(6)45(69-52(83)38(24-73)66-51(82)34(60)20-42(78)79)55(86)68-44(28(5)74)54(85)64-27(4)50(81)63-23-41(77)71-17-15-39(75)47(71)57(88)70-46/h7-14,19,21-22,25-29,34,38-40,43-49,61-62,73-76,80H,15-18,20,23-24,60H2,1-6H3,(H,63,81)(H,64,85)(H,65,84)(H,66,82)(H,67,87)(H,68,86)(H,69,83)(H,70,88)(H,78,79)/b37-19+/t26-,27+,28+,29+,34-,38-,39+,40-,43-,44+,45-,46+,47+,48+,49-/m0/s1 3D Structure for NP0014729 (Ambobactin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C59H77N13O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1272.3370 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1271.54587 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S)-3-amino-3-{[(1S)-1-{[(3E,6S,9R,12R,13R,21R,24R,27S,28R,31R,32S)-13,32-dihydroxy-9-[(1S)-1-hydroxy-2-methylpropyl]-24-[(1R)-1-hydroxyethyl]-6-[(1S)-1-(1H-indol-3-yl)ethyl]-3-[(1H-indol-3-yl)methylidene]-21,28-dimethyl-2,5,8,11,17,20,23,26,30-nonaoxo-29-oxa-1,4,7,10,16,19,22,25-octaazatricyclo[29.3.0.0^{12,16}]tetratriacontan-27-yl]carbamoyl}-2-hydroxyethyl]carbamoyl}propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S)-3-amino-3-{[(1S)-1-{[(3E,6S,9R,12R,13R,21R,24R,27S,28R,31R,32S)-13,32-dihydroxy-9-[(1S)-1-hydroxy-2-methylpropyl]-24-[(1R)-1-hydroxyethyl]-6-[(1S)-1-(1H-indol-3-yl)ethyl]-3-(1H-indol-3-ylmethylidene)-21,28-dimethyl-2,5,8,11,17,20,23,26,30-nonaoxo-29-oxa-1,4,7,10,16,19,22,25-octaazatricyclo[29.3.0.0^{12,16}]tetratriacontan-27-yl]carbamoyl}-2-hydroxyethyl]carbamoyl}propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C(O)C1NC(=O)C2C(O)CCN2C(=O)CNC(=O)C(C)NC(=O)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(N)CC(O)=O)C(C)OC(=O)C2C(O)CCN2C(=O)\C(NC(=O)C(NC1=O)C(C)C1=CNC2=CC=CC=C12)=C/C1=CNC2=CC=CC=C12)C(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H77N13O19/c1-25(2)49(80)46-56(87)67-43(26(3)33-22-62-36-14-10-8-12-32(33)36)53(84)65-37(19-30-21-61-35-13-9-7-11-31(30)35)58(89)72-18-16-40(76)48(72)59(90)91-29(6)45(69-52(83)38(24-73)66-51(82)34(60)20-42(78)79)55(86)68-44(28(5)74)54(85)64-27(4)50(81)63-23-41(77)71-17-15-39(75)47(71)57(88)70-46/h7-14,19,21-22,25-29,34,38-40,43-49,61-62,73-76,80H,15-18,20,23-24,60H2,1-6H3,(H,63,81)(H,64,85)(H,65,84)(H,66,82)(H,67,87)(H,68,86)(H,69,83)(H,70,88)(H,78,79)/b37-19+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JPKJEQMJEKKOJN-SAEPALGJSA-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 | NPA020258 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444436 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588767 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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