Showing NP-Card for Mutanobactin A (NP0009476)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 06:50:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:03:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0009476 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Mutanobactin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Mutanobactin A is found in Streptococcus mutans UA159. It was first documented in 2010 (PMID: 20852771). Based on a literature review very few articles have been published on Mutanobactin A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0009476 (Mutanobactin A)Mrv1652307012120323D 110112 0 0 0 0 999 V2000 11.6586 -1.4209 0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8779 -0.1981 0.5307 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5637 -0.1298 1.2561 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6990 -1.3439 0.9894 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3903 -1.4813 -0.4900 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6736 -0.2950 -1.0342 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3441 -0.0094 -0.3875 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3798 -1.1318 -0.5553 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0207 -0.8881 0.0667 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3333 0.2553 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8813 0.8191 -1.4737 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0058 0.8195 -0.0492 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7138 2.0198 -0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8123 2.6404 -1.1506 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5587 2.6301 -1.2787 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7194 2.9099 -0.6684 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0389 4.3882 -0.5842 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1092 5.2192 0.2212 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3161 5.2641 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6525 6.6571 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8253 2.3319 -1.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5719 2.4507 -2.7797 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0003 1.7283 -1.0807 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0265 2.1898 -0.2125 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7987 1.8103 1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4127 1.9340 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7035 2.5352 -1.7861 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4132 1.1384 -0.0810 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7334 1.5949 0.4324 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6308 0.4886 -0.1410 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8529 -0.7613 0.1886 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3895 -0.2789 0.1719 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7461 -1.0899 -0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5008 -0.5007 -1.9856 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4035 -2.4218 -0.7262 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6815 -3.0367 0.3573 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5631 -4.1269 0.9529 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9489 -5.1919 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7846 -3.5871 1.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4687 -3.6838 -0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7537 -4.2336 -1.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1770 -3.7402 0.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1768 -2.7203 0.4211 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6347 -1.3168 0.3705 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3054 -0.2719 1.0614 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 -0.3085 -0.1064 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6081 -0.6485 -1.5174 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3882 -2.0684 -1.6445 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1907 -2.9463 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1999 -4.1536 -0.8445 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1958 -2.3401 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7936 -1.4290 2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6991 -1.3630 0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7340 -0.2138 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4523 0.7147 0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0143 0.7926 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7655 -0.0919 2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2489 -2.2525 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7544 -1.2336 1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7696 -2.3879 -0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3256 -1.6821 -1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4782 -0.4402 -2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3682 0.5803 -0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5605 0.1780 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0046 0.9659 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2637 -1.3024 -1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8413 -2.0549 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2130 -0.6992 1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4963 -1.8640 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1538 1.1141 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5587 2.9901 -2.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8121 2.5481 0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9808 4.7741 -1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0554 4.5916 -0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1681 4.9929 1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9954 4.6879 0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3789 4.9785 -1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6635 6.3344 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7515 6.5825 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3590 7.0044 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2353 7.2956 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1633 0.7390 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9792 3.3347 -0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.7215 1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 1.2391 1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 1.3399 1.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6855 1.5483 1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0876 2.5084 -0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5865 0.5482 0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7437 0.6106 -1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0502 -1.5471 -0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1725 -1.0730 1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0123 -0.5236 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6783 -3.1242 -1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4513 -2.3734 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9682 -4.6501 1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5756 -4.8360 -0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6155 -5.9003 0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0995 -5.8235 -0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6644 -3.5383 0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1022 -4.2917 2.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6040 -2.6276 2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8405 -4.7210 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5785 -2.9617 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7640 -1.0201 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5188 -1.0922 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6380 -1.2301 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 -0.2859 -2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3141 -0.1123 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7074 -2.4681 -2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 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 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 16 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 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 36 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 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 2 0 0 0 0 46 12 1 0 0 0 0 32 28 1 0 0 0 0 49 43 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 2 54 1 0 0 0 0 2 55 1 0 0 0 0 3 56 1 0 0 0 0 3 57 1 0 0 0 0 4 58 1 0 0 0 0 4 59 1 0 0 0 0 5 60 1 0 0 0 0 5 61 1 0 0 0 0 6 62 1 0 0 0 0 6 63 1 0 0 0 0 7 64 1 0 0 0 0 7 65 1 0 0 0 0 8 66 1 0 0 0 0 8 67 1 0 0 0 0 9 68 1 0 0 0 0 9 69 1 0 0 0 0 12 70 1 1 0 0 0 15 71 1 0 0 0 0 16 72 1 1 0 0 0 17 73 1 0 0 0 0 17 74 1 0 0 0 0 18 75 1 1 0 0 0 19 76 1 0 0 0 0 19 77 1 0 0 0 0 19 78 1 0 0 0 0 20 79 1 0 0 0 0 20 80 1 0 0 0 0 20 81 1 0 0 0 0 23 82 1 0 0 0 0 24 83 1 1 0 0 0 25 84 1 0 0 0 0 25 85 1 0 0 0 0 25 86 1 0 0 0 0 29 87 1 0 0 0 0 29 88 1 0 0 0 0 30 89 1 0 0 0 0 30 90 1 0 0 0 0 31 91 1 0 0 0 0 31 92 1 0 0 0 0 32 93 1 1 0 0 0 35 94 1 0 0 0 0 36 95 1 1 0 0 0 37 96 1 1 0 0 0 38 97 1 0 0 0 0 38 98 1 0 0 0 0 38 99 1 0 0 0 0 39100 1 0 0 0 0 39101 1 0 0 0 0 39102 1 0 0 0 0 42103 1 0 0 0 0 43104 1 1 0 0 0 44105 1 0 0 0 0 44106 1 0 0 0 0 46107 1 1 0 0 0 47108 1 0 0 0 0 47109 1 0 0 0 0 48110 1 0 0 0 0 M END 3D MOL for NP0009476 (Mutanobactin A)RDKit 3D 110112 0 0 0 0 0 0 0 0999 V2000 11.6586 -1.4209 0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8779 -0.1981 0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5637 -0.1298 1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6990 -1.3439 0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3903 -1.4813 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6736 -0.2950 -1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3441 -0.0094 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3798 -1.1318 -0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0207 -0.8881 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 0.2553 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8813 0.8191 -1.4737 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0058 0.8195 -0.0492 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7138 2.0198 -0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8123 2.6404 -1.1506 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5587 2.6301 -1.2787 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7194 2.9099 -0.6684 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0389 4.3882 -0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1092 5.2192 0.2212 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3161 5.2641 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6525 6.6571 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8253 2.3319 -1.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5719 2.4507 -2.7797 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0003 1.7283 -1.0807 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0265 2.1898 -0.2125 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7987 1.8103 1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4127 1.9340 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7035 2.5352 -1.7861 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4132 1.1384 -0.0810 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7334 1.5949 0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6308 0.4886 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8529 -0.7613 0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3895 -0.2789 0.1719 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7461 -1.0899 -0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5008 -0.5007 -1.9856 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4035 -2.4218 -0.7262 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6815 -3.0367 0.3573 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5631 -4.1269 0.9529 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9489 -5.1919 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7846 -3.5871 1.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4687 -3.6838 -0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7537 -4.2336 -1.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1770 -3.7402 0.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1768 -2.7203 0.4211 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6347 -1.3168 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3054 -0.2719 1.0614 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 -0.3085 -0.1064 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6081 -0.6485 -1.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3882 -2.0684 -1.6445 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1907 -2.9463 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1999 -4.1536 -0.8445 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1958 -2.3401 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7936 -1.4290 2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6991 -1.3630 0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7340 -0.2138 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4523 0.7147 0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0143 0.7926 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7655 -0.0919 2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2489 -2.2525 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7544 -1.2336 1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7696 -2.3879 -0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3256 -1.6821 -1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4782 -0.4402 -2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3682 0.5803 -0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5605 0.1780 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0046 0.9659 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2637 -1.3024 -1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8413 -2.0549 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2130 -0.6992 1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4963 -1.8640 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1538 1.1141 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5587 2.9901 -2.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8121 2.5481 0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9808 4.7741 -1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0554 4.5916 -0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1681 4.9929 1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9954 4.6879 0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3789 4.9785 -1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6635 6.3344 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7515 6.5825 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3590 7.0044 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2353 7.2956 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1633 0.7390 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9792 3.3347 -0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.7215 1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 1.2391 1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 1.3399 1.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6855 1.5483 1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0876 2.5084 -0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5865 0.5482 0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7437 0.6106 -1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0502 -1.5471 -0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1725 -1.0730 1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0123 -0.5236 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6783 -3.1242 -1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4513 -2.3734 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9682 -4.6501 1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5756 -4.8360 -0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6155 -5.9003 0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0995 -5.8235 -0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6644 -3.5383 0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1022 -4.2917 2.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6040 -2.6276 2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8405 -4.7210 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5785 -2.9617 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7640 -1.0201 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5188 -1.0922 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6380 -1.2301 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 -0.2859 -2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3141 -0.1123 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7074 -2.4681 -2.5557 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 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 16 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 37 39 1 0 36 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 46 12 1 0 32 28 1 0 49 43 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 0 3 57 1 0 4 58 1 0 4 59 1 0 5 60 1 0 5 61 1 0 6 62 1 0 6 63 1 0 7 64 1 0 7 65 1 0 8 66 1 0 8 67 1 0 9 68 1 0 9 69 1 0 12 70 1 1 15 71 1 0 16 72 1 1 17 73 1 0 17 74 1 0 18 75 1 1 19 76 1 0 19 77 1 0 19 78 1 0 20 79 1 0 20 80 1 0 20 81 1 0 23 82 1 0 24 83 1 1 25 84 1 0 25 85 1 0 25 86 1 0 29 87 1 0 29 88 1 0 30 89 1 0 30 90 1 0 31 91 1 0 31 92 1 0 32 93 1 1 35 94 1 0 36 95 1 1 37 96 1 1 38 97 1 0 38 98 1 0 38 99 1 0 39100 1 0 39101 1 0 39102 1 0 42103 1 0 43104 1 1 44105 1 0 44106 1 0 46107 1 1 47108 1 0 47109 1 0 48110 1 0 M END 3D SDF for NP0009476 (Mutanobactin A)Mrv1652307012120323D 110112 0 0 0 0 999 V2000 11.6586 -1.4209 0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8779 -0.1981 0.5307 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5637 -0.1298 1.2561 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6990 -1.3439 0.9894 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3903 -1.4813 -0.4900 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6736 -0.2950 -1.0342 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3441 -0.0094 -0.3875 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3798 -1.1318 -0.5553 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0207 -0.8881 0.0667 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3333 0.2553 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8813 0.8191 -1.4737 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0058 0.8195 -0.0492 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7138 2.0198 -0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8123 2.6404 -1.1506 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5587 2.6301 -1.2787 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7194 2.9099 -0.6684 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0389 4.3882 -0.5842 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1092 5.2192 0.2212 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3161 5.2641 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6525 6.6571 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8253 2.3319 -1.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5719 2.4507 -2.7797 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0003 1.7283 -1.0807 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0265 2.1898 -0.2125 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7987 1.8103 1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4127 1.9340 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7035 2.5352 -1.7861 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4132 1.1384 -0.0810 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7334 1.5949 0.4324 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6308 0.4886 -0.1410 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8529 -0.7613 0.1886 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3895 -0.2789 0.1719 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7461 -1.0899 -0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5008 -0.5007 -1.9856 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4035 -2.4218 -0.7262 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6815 -3.0367 0.3573 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5631 -4.1269 0.9529 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9489 -5.1919 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7846 -3.5871 1.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4687 -3.6838 -0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7537 -4.2336 -1.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1770 -3.7402 0.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1768 -2.7203 0.4211 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6347 -1.3168 0.3705 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3054 -0.2719 1.0614 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 -0.3085 -0.1064 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6081 -0.6485 -1.5174 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3882 -2.0684 -1.6445 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1907 -2.9463 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1999 -4.1536 -0.8445 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1958 -2.3401 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7936 -1.4290 2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6991 -1.3630 0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7340 -0.2138 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4523 0.7147 0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0143 0.7926 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7655 -0.0919 2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2489 -2.2525 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7544 -1.2336 1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7696 -2.3879 -0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3256 -1.6821 -1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4782 -0.4402 -2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3682 0.5803 -0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5605 0.1780 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0046 0.9659 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2637 -1.3024 -1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8413 -2.0549 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2130 -0.6992 1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4963 -1.8640 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1538 1.1141 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5587 2.9901 -2.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8121 2.5481 0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9808 4.7741 -1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0554 4.5916 -0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1681 4.9929 1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9954 4.6879 0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3789 4.9785 -1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6635 6.3344 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7515 6.5825 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3590 7.0044 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2353 7.2956 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1633 0.7390 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9792 3.3347 -0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.7215 1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 1.2391 1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 1.3399 1.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6855 1.5483 1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0876 2.5084 -0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5865 0.5482 0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7437 0.6106 -1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0502 -1.5471 -0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1725 -1.0730 1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0123 -0.5236 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6783 -3.1242 -1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4513 -2.3734 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9682 -4.6501 1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5756 -4.8360 -0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6155 -5.9003 0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0995 -5.8235 -0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6644 -3.5383 0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1022 -4.2917 2.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6040 -2.6276 2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8405 -4.7210 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5785 -2.9617 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7640 -1.0201 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5188 -1.0922 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6380 -1.2301 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 -0.2859 -2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3141 -0.1123 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7074 -2.4681 -2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 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 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 16 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 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 36 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 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 2 0 0 0 0 46 12 1 0 0 0 0 32 28 1 0 0 0 0 49 43 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 2 54 1 0 0 0 0 2 55 1 0 0 0 0 3 56 1 0 0 0 0 3 57 1 0 0 0 0 4 58 1 0 0 0 0 4 59 1 0 0 0 0 5 60 1 0 0 0 0 5 61 1 0 0 0 0 6 62 1 0 0 0 0 6 63 1 0 0 0 0 7 64 1 0 0 0 0 7 65 1 0 0 0 0 8 66 1 0 0 0 0 8 67 1 0 0 0 0 9 68 1 0 0 0 0 9 69 1 0 0 0 0 12 70 1 1 0 0 0 15 71 1 0 0 0 0 16 72 1 1 0 0 0 17 73 1 0 0 0 0 17 74 1 0 0 0 0 18 75 1 1 0 0 0 19 76 1 0 0 0 0 19 77 1 0 0 0 0 19 78 1 0 0 0 0 20 79 1 0 0 0 0 20 80 1 0 0 0 0 20 81 1 0 0 0 0 23 82 1 0 0 0 0 24 83 1 1 0 0 0 25 84 1 0 0 0 0 25 85 1 0 0 0 0 25 86 1 0 0 0 0 29 87 1 0 0 0 0 29 88 1 0 0 0 0 30 89 1 0 0 0 0 30 90 1 0 0 0 0 31 91 1 0 0 0 0 31 92 1 0 0 0 0 32 93 1 1 0 0 0 35 94 1 0 0 0 0 36 95 1 1 0 0 0 37 96 1 1 0 0 0 38 97 1 0 0 0 0 38 98 1 0 0 0 0 38 99 1 0 0 0 0 39100 1 0 0 0 0 39101 1 0 0 0 0 39102 1 0 0 0 0 42103 1 0 0 0 0 43104 1 1 0 0 0 44105 1 0 0 0 0 44106 1 0 0 0 0 46107 1 1 0 0 0 47108 1 0 0 0 0 47109 1 0 0 0 0 48110 1 0 0 0 0 M END > <DATABASE_ID> NP0009476 > <DATABASE_NAME> NP-MRD > <SMILES> [H]N1C(=O)[C@]2([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(SC2([H])[H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C36H60N6O7S/c1-7-8-9-10-11-12-13-16-27(43)29-28-19-37-31(44)25(20-50-28)40-35(48)30(22(4)5)41-33(46)26-15-14-17-42(26)36(49)23(6)38-32(45)24(18-21(2)3)39-34(29)47/h21-26,28-30H,7-20H2,1-6H3,(H,37,44)(H,38,45)(H,39,47)(H,40,48)(H,41,46)/t23-,24+,25-,26+,28+,29-,30+/m1/s1 > <INCHI_KEY> WDKYFUSPNIQGDO-IBCSGKGJSA-N > <FORMULA> C36H60N6O7S > <MOLECULAR_WEIGHT> 720.97 > <EXACT_MASS> 720.42441947 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 110 > <JCHEM_AVERAGE_POLARIZABILITY> 80.42764671847479 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,4S,7S,13R,16S,19S,20R)-19-decanoyl-13-methyl-16-(2-methylpropyl)-4-(propan-2-yl)-25-thia-2,5,11,14,17,22-hexaazatricyclo[18.3.2.0^{7,11}]pentacosane-3,6,12,15,18,23-hexone > <ALOGPS_LOGP> 2.65 > <JCHEM_LOGP> 2.778520014666665 > <ALOGPS_LOGS> -4.59 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.188894262468573 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.686777741195236 > <JCHEM_PKA_STRONGEST_BASIC> -3.398641635783472 > <JCHEM_POLAR_SURFACE_AREA> 182.88 > <JCHEM_REFRACTIVITY> 191.27880000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.85e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,4S,7S,13R,16S,19S,20R)-19-decanoyl-4-isopropyl-13-methyl-16-(2-methylpropyl)-25-thia-2,5,11,14,17,22-hexaazatricyclo[18.3.2.0^{7,11}]pentacosane-3,6,12,15,18,23-hexone > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0009476 (Mutanobactin A)RDKit 3D 110112 0 0 0 0 0 0 0 0999 V2000 11.6586 -1.4209 0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8779 -0.1981 0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5637 -0.1298 1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6990 -1.3439 0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3903 -1.4813 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6736 -0.2950 -1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3441 -0.0094 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3798 -1.1318 -0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0207 -0.8881 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 0.2553 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8813 0.8191 -1.4737 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0058 0.8195 -0.0492 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7138 2.0198 -0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8123 2.6404 -1.1506 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5587 2.6301 -1.2787 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7194 2.9099 -0.6684 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0389 4.3882 -0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1092 5.2192 0.2212 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3161 5.2641 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6525 6.6571 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8253 2.3319 -1.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5719 2.4507 -2.7797 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0003 1.7283 -1.0807 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0265 2.1898 -0.2125 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7987 1.8103 1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4127 1.9340 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7035 2.5352 -1.7861 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4132 1.1384 -0.0810 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7334 1.5949 0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6308 0.4886 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8529 -0.7613 0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3895 -0.2789 0.1719 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7461 -1.0899 -0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5008 -0.5007 -1.9856 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4035 -2.4218 -0.7262 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6815 -3.0367 0.3573 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5631 -4.1269 0.9529 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9489 -5.1919 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7846 -3.5871 1.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4687 -3.6838 -0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7537 -4.2336 -1.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1770 -3.7402 0.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1768 -2.7203 0.4211 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6347 -1.3168 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3054 -0.2719 1.0614 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 -0.3085 -0.1064 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6081 -0.6485 -1.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3882 -2.0684 -1.6445 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1907 -2.9463 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1999 -4.1536 -0.8445 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1958 -2.3401 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7936 -1.4290 2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6991 -1.3630 0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7340 -0.2138 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4523 0.7147 0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0143 0.7926 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7655 -0.0919 2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2489 -2.2525 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7544 -1.2336 1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7696 -2.3879 -0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3256 -1.6821 -1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4782 -0.4402 -2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3682 0.5803 -0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5605 0.1780 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0046 0.9659 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2637 -1.3024 -1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8413 -2.0549 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2130 -0.6992 1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4963 -1.8640 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1538 1.1141 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5587 2.9901 -2.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8121 2.5481 0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9808 4.7741 -1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0554 4.5916 -0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1681 4.9929 1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9954 4.6879 0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3789 4.9785 -1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6635 6.3344 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7515 6.5825 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3590 7.0044 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2353 7.2956 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1633 0.7390 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9792 3.3347 -0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.7215 1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 1.2391 1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 1.3399 1.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6855 1.5483 1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0876 2.5084 -0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5865 0.5482 0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7437 0.6106 -1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0502 -1.5471 -0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1725 -1.0730 1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0123 -0.5236 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6783 -3.1242 -1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4513 -2.3734 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9682 -4.6501 1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5756 -4.8360 -0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6155 -5.9003 0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0995 -5.8235 -0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6644 -3.5383 0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1022 -4.2917 2.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6040 -2.6276 2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8405 -4.7210 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5785 -2.9617 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7640 -1.0201 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5188 -1.0922 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6380 -1.2301 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 -0.2859 -2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3141 -0.1123 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7074 -2.4681 -2.5557 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 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 16 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 37 39 1 0 36 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 46 12 1 0 32 28 1 0 49 43 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 0 3 57 1 0 4 58 1 0 4 59 1 0 5 60 1 0 5 61 1 0 6 62 1 0 6 63 1 0 7 64 1 0 7 65 1 0 8 66 1 0 8 67 1 0 9 68 1 0 9 69 1 0 12 70 1 1 15 71 1 0 16 72 1 1 17 73 1 0 17 74 1 0 18 75 1 1 19 76 1 0 19 77 1 0 19 78 1 0 20 79 1 0 20 80 1 0 20 81 1 0 23 82 1 0 24 83 1 1 25 84 1 0 25 85 1 0 25 86 1 0 29 87 1 0 29 88 1 0 30 89 1 0 30 90 1 0 31 91 1 0 31 92 1 0 32 93 1 1 35 94 1 0 36 95 1 1 37 96 1 1 38 97 1 0 38 98 1 0 38 99 1 0 39100 1 0 39101 1 0 39102 1 0 42103 1 0 43104 1 1 44105 1 0 44106 1 0 46107 1 1 47108 1 0 47109 1 0 48110 1 0 M END PDB for NP0009476 (Mutanobactin A)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 11.659 -1.421 0.973 0.00 0.00 C+0 HETATM 2 C UNK 0 10.878 -0.198 0.531 0.00 0.00 C+0 HETATM 3 C UNK 0 9.564 -0.130 1.256 0.00 0.00 C+0 HETATM 4 C UNK 0 8.699 -1.344 0.989 0.00 0.00 C+0 HETATM 5 C UNK 0 8.390 -1.481 -0.490 0.00 0.00 C+0 HETATM 6 C UNK 0 7.674 -0.295 -1.034 0.00 0.00 C+0 HETATM 7 C UNK 0 6.344 -0.009 -0.388 0.00 0.00 C+0 HETATM 8 C UNK 0 5.380 -1.132 -0.555 0.00 0.00 C+0 HETATM 9 C UNK 0 4.021 -0.888 0.067 0.00 0.00 C+0 HETATM 10 C UNK 0 3.333 0.255 -0.514 0.00 0.00 C+0 HETATM 11 O UNK 0 3.881 0.819 -1.474 0.00 0.00 O+0 HETATM 12 C UNK 0 2.006 0.820 -0.049 0.00 0.00 C+0 HETATM 13 C UNK 0 1.714 2.020 -0.824 0.00 0.00 C+0 HETATM 14 O UNK 0 2.812 2.640 -1.151 0.00 0.00 O+0 HETATM 15 N UNK 0 0.559 2.630 -1.279 0.00 0.00 N+0 HETATM 16 C UNK 0 -0.719 2.910 -0.668 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.039 4.388 -0.584 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.109 5.219 0.221 0.00 0.00 C+0 HETATM 19 C UNK 0 1.316 5.264 -0.220 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.653 6.657 0.124 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.825 2.332 -1.517 0.00 0.00 C+0 HETATM 22 O UNK 0 -1.572 2.451 -2.780 0.00 0.00 O+0 HETATM 23 N UNK 0 -3.000 1.728 -1.081 0.00 0.00 N+0 HETATM 24 C UNK 0 -4.027 2.190 -0.213 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.799 1.810 1.230 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.413 1.934 -0.684 0.00 0.00 C+0 HETATM 27 O UNK 0 -5.704 2.535 -1.786 0.00 0.00 O+0 HETATM 28 N UNK 0 -6.413 1.138 -0.081 0.00 0.00 N+0 HETATM 29 C UNK 0 -7.733 1.595 0.432 0.00 0.00 C+0 HETATM 30 C UNK 0 -8.631 0.489 -0.141 0.00 0.00 C+0 HETATM 31 C UNK 0 -7.853 -0.761 0.189 0.00 0.00 C+0 HETATM 32 C UNK 0 -6.389 -0.279 0.172 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.746 -1.090 -0.875 0.00 0.00 C+0 HETATM 34 O UNK 0 -5.501 -0.501 -1.986 0.00 0.00 O+0 HETATM 35 N UNK 0 -5.404 -2.422 -0.726 0.00 0.00 N+0 HETATM 36 C UNK 0 -4.681 -3.037 0.357 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.563 -4.127 0.953 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.949 -5.192 -0.010 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.785 -3.587 1.634 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.469 -3.684 -0.264 0.00 0.00 C+0 HETATM 41 O UNK 0 -3.754 -4.234 -1.400 0.00 0.00 O+0 HETATM 42 N UNK 0 -2.177 -3.740 0.238 0.00 0.00 N+0 HETATM 43 C UNK 0 -1.177 -2.720 0.421 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.635 -1.317 0.371 0.00 0.00 C+0 HETATM 45 S UNK 0 -0.305 -0.272 1.061 0.00 0.00 S+0 HETATM 46 C UNK 0 1.044 -0.309 -0.106 0.00 0.00 C+0 HETATM 47 C UNK 0 0.608 -0.649 -1.517 0.00 0.00 C+0 HETATM 48 N UNK 0 0.388 -2.068 -1.645 0.00 0.00 N+0 HETATM 49 C UNK 0 -0.191 -2.946 -0.705 0.00 0.00 C+0 HETATM 50 O UNK 0 0.200 -4.154 -0.845 0.00 0.00 O+0 HETATM 51 H UNK 0 11.196 -2.340 0.590 0.00 0.00 H+0 HETATM 52 H UNK 0 11.794 -1.429 2.065 0.00 0.00 H+0 HETATM 53 H UNK 0 12.699 -1.363 0.545 0.00 0.00 H+0 HETATM 54 H UNK 0 10.734 -0.214 -0.569 0.00 0.00 H+0 HETATM 55 H UNK 0 11.452 0.715 0.755 0.00 0.00 H+0 HETATM 56 H UNK 0 9.014 0.793 0.979 0.00 0.00 H+0 HETATM 57 H UNK 0 9.765 -0.092 2.339 0.00 0.00 H+0 HETATM 58 H UNK 0 9.249 -2.252 1.278 0.00 0.00 H+0 HETATM 59 H UNK 0 7.754 -1.234 1.539 0.00 0.00 H+0 HETATM 60 H UNK 0 7.770 -2.388 -0.613 0.00 0.00 H+0 HETATM 61 H UNK 0 9.326 -1.682 -1.057 0.00 0.00 H+0 HETATM 62 H UNK 0 7.478 -0.440 -2.123 0.00 0.00 H+0 HETATM 63 H UNK 0 8.368 0.580 -0.951 0.00 0.00 H+0 HETATM 64 H UNK 0 6.561 0.178 0.709 0.00 0.00 H+0 HETATM 65 H UNK 0 6.005 0.966 -0.789 0.00 0.00 H+0 HETATM 66 H UNK 0 5.264 -1.302 -1.666 0.00 0.00 H+0 HETATM 67 H UNK 0 5.841 -2.055 -0.168 0.00 0.00 H+0 HETATM 68 H UNK 0 4.213 -0.699 1.154 0.00 0.00 H+0 HETATM 69 H UNK 0 3.496 -1.864 0.005 0.00 0.00 H+0 HETATM 70 H UNK 0 2.154 1.114 1.004 0.00 0.00 H+0 HETATM 71 H UNK 0 0.559 2.990 -2.306 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.812 2.548 0.372 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.981 4.774 -1.641 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.055 4.592 -0.246 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.168 4.993 1.319 0.00 0.00 H+0 HETATM 76 H UNK 0 1.995 4.688 0.450 0.00 0.00 H+0 HETATM 77 H UNK 0 1.379 4.979 -1.277 0.00 0.00 H+0 HETATM 78 H UNK 0 1.664 6.334 -0.187 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.752 6.582 0.147 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.359 7.004 -0.887 0.00 0.00 H+0 HETATM 81 H UNK 0 -0.235 7.296 0.912 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.163 0.739 -1.477 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.979 3.335 -0.198 0.00 0.00 H+0 HETATM 84 H UNK 0 -3.572 2.721 1.863 0.00 0.00 H+0 HETATM 85 H UNK 0 -2.851 1.239 1.254 0.00 0.00 H+0 HETATM 86 H UNK 0 -4.648 1.340 1.717 0.00 0.00 H+0 HETATM 87 H UNK 0 -7.686 1.548 1.516 0.00 0.00 H+0 HETATM 88 H UNK 0 -8.088 2.508 -0.029 0.00 0.00 H+0 HETATM 89 H UNK 0 -9.586 0.548 0.423 0.00 0.00 H+0 HETATM 90 H UNK 0 -8.744 0.611 -1.227 0.00 0.00 H+0 HETATM 91 H UNK 0 -8.050 -1.547 -0.539 0.00 0.00 H+0 HETATM 92 H UNK 0 -8.172 -1.073 1.203 0.00 0.00 H+0 HETATM 93 H UNK 0 -6.012 -0.524 1.189 0.00 0.00 H+0 HETATM 94 H UNK 0 -5.678 -3.124 -1.492 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.451 -2.373 1.185 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.968 -4.650 1.767 0.00 0.00 H+0 HETATM 97 H UNK 0 -6.576 -4.836 -0.852 0.00 0.00 H+0 HETATM 98 H UNK 0 -6.615 -5.900 0.564 0.00 0.00 H+0 HETATM 99 H UNK 0 -5.099 -5.824 -0.347 0.00 0.00 H+0 HETATM 100 H UNK 0 -7.664 -3.538 0.943 0.00 0.00 H+0 HETATM 101 H UNK 0 -7.102 -4.292 2.454 0.00 0.00 H+0 HETATM 102 H UNK 0 -6.604 -2.628 2.145 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.841 -4.721 0.532 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.579 -2.962 1.338 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.764 -1.020 -0.684 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.519 -1.092 0.993 0.00 0.00 H+0 HETATM 107 H UNK 0 1.638 -1.230 0.203 0.00 0.00 H+0 HETATM 108 H UNK 0 1.359 -0.286 -2.260 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.314 -0.112 -1.729 0.00 0.00 H+0 HETATM 110 H UNK 0 0.707 -2.468 -2.556 0.00 0.00 H+0 CONECT 1 2 51 52 53 CONECT 2 1 3 54 55 CONECT 3 2 4 56 57 CONECT 4 3 5 58 59 CONECT 5 4 6 60 61 CONECT 6 5 7 62 63 CONECT 7 6 8 64 65 CONECT 8 7 9 66 67 CONECT 9 8 10 68 69 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 46 70 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 71 CONECT 16 15 17 21 72 CONECT 17 16 18 73 74 CONECT 18 17 19 20 75 CONECT 19 18 76 77 78 CONECT 20 18 79 80 81 CONECT 21 16 22 23 CONECT 22 21 CONECT 23 21 24 82 CONECT 24 23 25 26 83 CONECT 25 24 84 85 86 CONECT 26 24 27 28 CONECT 27 26 CONECT 28 26 29 32 CONECT 29 28 30 87 88 CONECT 30 29 31 89 90 CONECT 31 30 32 91 92 CONECT 32 31 33 28 93 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 94 CONECT 36 35 37 40 95 CONECT 37 36 38 39 96 CONECT 38 37 97 98 99 CONECT 39 37 100 101 102 CONECT 40 36 41 42 CONECT 41 40 CONECT 42 40 43 103 CONECT 43 42 44 49 104 CONECT 44 43 45 105 106 CONECT 45 44 46 CONECT 46 45 47 12 107 CONECT 47 46 48 108 109 CONECT 48 47 49 110 CONECT 49 48 50 43 CONECT 50 49 CONECT 51 1 CONECT 52 1 CONECT 53 1 CONECT 54 2 CONECT 55 2 CONECT 56 3 CONECT 57 3 CONECT 58 4 CONECT 59 4 CONECT 60 5 CONECT 61 5 CONECT 62 6 CONECT 63 6 CONECT 64 7 CONECT 65 7 CONECT 66 8 CONECT 67 8 CONECT 68 9 CONECT 69 9 CONECT 70 12 CONECT 71 15 CONECT 72 16 CONECT 73 17 CONECT 74 17 CONECT 75 18 CONECT 76 19 CONECT 77 19 CONECT 78 19 CONECT 79 20 CONECT 80 20 CONECT 81 20 CONECT 82 23 CONECT 83 24 CONECT 84 25 CONECT 85 25 CONECT 86 25 CONECT 87 29 CONECT 88 29 CONECT 89 30 CONECT 90 30 CONECT 91 31 CONECT 92 31 CONECT 93 32 CONECT 94 35 CONECT 95 36 CONECT 96 37 CONECT 97 38 CONECT 98 38 CONECT 99 38 CONECT 100 39 CONECT 101 39 CONECT 102 39 CONECT 103 42 CONECT 104 43 CONECT 105 44 CONECT 106 44 CONECT 107 46 CONECT 108 47 CONECT 109 47 CONECT 110 48 MASTER 0 0 0 0 0 0 0 0 110 0 224 0 END SMILES for NP0009476 (Mutanobactin A)[H]N1C(=O)[C@]2([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(SC2([H])[H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0009476 (Mutanobactin A)InChI=1S/C36H60N6O7S/c1-7-8-9-10-11-12-13-16-27(43)29-28-19-37-31(44)25(20-50-28)40-35(48)30(22(4)5)41-33(46)26-15-14-17-42(26)36(49)23(6)38-32(45)24(18-21(2)3)39-34(29)47/h21-26,28-30H,7-20H2,1-6H3,(H,37,44)(H,38,45)(H,39,47)(H,40,48)(H,41,46)/t23-,24+,25-,26+,28+,29-,30+/m1/s1 3D Structure for NP0009476 (Mutanobactin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C36H60N6O7S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 720.9700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 720.42442 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,4S,7S,13R,16S,19S,20R)-19-decanoyl-13-methyl-16-(2-methylpropyl)-4-(propan-2-yl)-25-thia-2,5,11,14,17,22-hexaazatricyclo[18.3.2.0^{7,11}]pentacosane-3,6,12,15,18,23-hexone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,4S,7S,13R,16S,19S,20R)-19-decanoyl-4-isopropyl-13-methyl-16-(2-methylpropyl)-25-thia-2,5,11,14,17,22-hexaazatricyclo[18.3.2.0^{7,11}]pentacosane-3,6,12,15,18,23-hexone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H][C@@]12CCCN1C(=O)[C@@]([H])(C)N=C(O)[C@]([H])(CC(C)C)N=C(O)C([H])(C(=O)CCCCCCCCC)C1([H])CN=C(O)C([H])(CS1)N=C(O)[C@@]([H])(N=C2O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C36H60N6O7S/c1-7-8-9-10-11-12-13-16-27(43)29-28-19-37-31(44)25(20-50-28)40-35(48)30(22(4)5)41-33(46)26-15-14-17-42(26)36(49)23(6)38-32(45)24(18-21(2)3)39-34(29)47/h21-26,28-30H,7-20H2,1-6H3,(H,37,44)(H,38,45)(H,39,47)(H,40,48)(H,41,46)/t23-,24+,25?,26+,28?,29?,30+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | WDKYFUSPNIQGDO-IBCSGKGJSA-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 | NPA018862 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78445452 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 49850903 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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