Showing NP-Card for Saptomycin B (NP0022814)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 07:58:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:40:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0022814 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Saptomycin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Saptomycin B is found in Streptomyces. It was first documented in 1993 (PMID: 8244880). Based on a literature review very few articles have been published on Saptomycin B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0022814 (Saptomycin B)Mrv1652307042108113D 104109 0 0 0 0 999 V2000 7.8050 -3.1579 1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5244 -3.4960 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2743 -3.1686 -0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2761 -2.4401 -1.7231 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7461 -1.1104 -2.2208 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8032 -0.4095 -3.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2354 -0.2668 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1046 0.3785 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6667 1.1782 0.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4416 1.7615 1.5673 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3044 1.3332 0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8036 2.1281 2.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7406 2.8328 2.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4426 2.2359 2.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6282 1.5696 1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1079 0.7922 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4802 0.6626 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9582 -0.0904 -0.8852 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 0.1073 -0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6855 -0.5876 -1.5297 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7229 0.2349 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1379 -0.4197 -1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2914 -1.2055 -2.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5099 -0.2782 -1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4434 -1.0192 -1.9681 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8639 -0.9959 -1.4771 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7044 -2.0448 -2.0869 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9461 -1.2990 -2.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2281 -3.0188 -1.1865 N 0 0 2 0 0 0 0 0 0 0 0 0 -6.1273 -2.4900 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3282 -3.9980 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0766 -2.6967 -3.2621 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7383 -3.9362 -3.5135 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6219 -2.9835 -3.1759 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9914 -2.6582 -4.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9453 -2.2673 -2.2289 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9730 0.4976 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1139 1.1893 0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6961 2.0087 1.9108 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2206 2.0097 1.8523 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7089 3.0110 2.9024 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0601 4.2762 2.3477 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.0153 5.0065 1.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2959 4.2343 1.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7874 3.0809 4.0701 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5773 3.2092 5.2346 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0511 1.7791 4.2133 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0711 0.7158 4.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4201 1.3228 3.0901 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2346 1.0395 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1773 1.7046 1.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7540 2.4313 2.4191 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8850 -2.0592 1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8173 -3.6136 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6661 -3.5078 0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7772 -4.0305 0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3224 -3.4427 -1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4992 -3.0815 -2.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2169 -2.3102 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8876 -1.3294 -2.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4167 0.5613 -3.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1443 -1.0833 -3.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6886 -0.2011 -2.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1745 0.2817 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3243 3.6162 2.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0937 3.4443 3.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3390 2.1709 3.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0413 2.8366 2.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1119 -1.4938 -2.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4351 -0.4798 -2.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2495 0.0303 -1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8156 -1.0694 -0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1298 -0.3725 -2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8218 -1.9382 -2.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7388 -0.9312 -3.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0770 -3.0751 -0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2688 -1.4118 -0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7164 -2.7677 0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 -3.5039 -0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0387 -4.8129 -1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7915 -4.4721 0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2696 -2.1274 -4.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6273 -3.8069 -3.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4757 -4.0927 -2.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1887 -3.4842 -5.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9196 -2.4870 -4.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4665 -1.7083 -4.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0291 0.6324 0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3007 3.0053 2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6281 2.3499 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5524 0.9805 2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6777 2.5590 3.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3951 6.0299 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1518 5.2153 2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7160 4.5150 0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2100 4.1747 0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9149 5.1411 1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8540 3.2981 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0563 3.9125 4.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0475 4.0937 5.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3024 1.9081 5.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8859 0.4657 5.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1005 0.9943 4.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8639 -0.2157 4.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 1 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 24 37 2 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 41 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 38 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 18 7 1 0 0 0 0 50 21 1 0 0 0 0 17 11 1 0 0 0 0 36 25 1 0 0 0 0 49 39 1 0 0 0 0 51 15 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 2 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 6 0 0 0 6 61 1 0 0 0 0 6 62 1 0 0 0 0 6 63 1 0 0 0 0 8 64 1 0 0 0 0 13 65 1 0 0 0 0 13 66 1 0 0 0 0 13 67 1 0 0 0 0 14 68 1 0 0 0 0 23 69 1 0 0 0 0 25 70 1 6 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 32 82 1 6 0 0 0 33 83 1 0 0 0 0 34 84 1 1 0 0 0 35 85 1 0 0 0 0 35 86 1 0 0 0 0 35 87 1 0 0 0 0 37 88 1 0 0 0 0 39 89 1 1 0 0 0 40 90 1 0 0 0 0 40 91 1 0 0 0 0 41 92 1 1 0 0 0 43 93 1 0 0 0 0 43 94 1 0 0 0 0 43 95 1 0 0 0 0 44 96 1 0 0 0 0 44 97 1 0 0 0 0 44 98 1 0 0 0 0 45 99 1 6 0 0 0 46100 1 0 0 0 0 47101 1 1 0 0 0 48102 1 0 0 0 0 48103 1 0 0 0 0 48104 1 0 0 0 0 M END 3D MOL for NP0022814 (Saptomycin B)RDKit 3D 104109 0 0 0 0 0 0 0 0999 V2000 7.8050 -3.1579 1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5244 -3.4960 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2743 -3.1686 -0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2761 -2.4401 -1.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7461 -1.1104 -2.2208 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8032 -0.4095 -3.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2354 -0.2668 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1046 0.3785 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6667 1.1782 0.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4416 1.7615 1.5673 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3044 1.3332 0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8036 2.1281 2.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7406 2.8328 2.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4426 2.2359 2.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6282 1.5696 1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1079 0.7922 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4802 0.6626 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9582 -0.0904 -0.8852 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 0.1073 -0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6855 -0.5876 -1.5297 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7229 0.2349 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1379 -0.4197 -1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2914 -1.2055 -2.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5099 -0.2782 -1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4434 -1.0192 -1.9681 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8639 -0.9959 -1.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7044 -2.0448 -2.0869 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9461 -1.2990 -2.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2281 -3.0188 -1.1865 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1273 -2.4900 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3282 -3.9980 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0766 -2.6967 -3.2621 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7383 -3.9362 -3.5135 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6219 -2.9835 -3.1759 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9914 -2.6582 -4.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9453 -2.2673 -2.2289 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9730 0.4976 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1139 1.1893 0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6961 2.0087 1.9108 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2206 2.0097 1.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7089 3.0110 2.9024 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0601 4.2762 2.3477 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0153 5.0065 1.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2959 4.2343 1.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7874 3.0809 4.0701 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5773 3.2092 5.2346 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0511 1.7791 4.2133 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0711 0.7158 4.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4201 1.3228 3.0901 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2346 1.0395 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1773 1.7046 1.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7540 2.4313 2.4191 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8850 -2.0592 1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8173 -3.6136 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6661 -3.5078 0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7772 -4.0305 0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3224 -3.4427 -1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4992 -3.0815 -2.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2169 -2.3102 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8876 -1.3294 -2.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4167 0.5613 -3.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1443 -1.0833 -3.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6886 -0.2011 -2.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1745 0.2817 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3243 3.6162 2.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0937 3.4443 3.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3390 2.1709 3.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0413 2.8366 2.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1119 -1.4938 -2.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4351 -0.4798 -2.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2495 0.0303 -1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8156 -1.0694 -0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1298 -0.3725 -2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8218 -1.9382 -2.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7388 -0.9312 -3.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0770 -3.0751 -0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2688 -1.4118 -0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7164 -2.7677 0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 -3.5039 -0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0387 -4.8129 -1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7915 -4.4721 0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2696 -2.1274 -4.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6273 -3.8069 -3.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4757 -4.0927 -2.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1887 -3.4842 -5.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9196 -2.4870 -4.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4665 -1.7083 -4.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0291 0.6324 0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3007 3.0053 2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6281 2.3499 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5524 0.9805 2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6777 2.5590 3.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3951 6.0299 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1518 5.2153 2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7160 4.5150 0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2100 4.1747 0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9149 5.1411 1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8540 3.2981 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0563 3.9125 4.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0475 4.0937 5.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3024 1.9081 5.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8859 0.4657 5.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1005 0.9943 4.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8639 -0.2157 4.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 16 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 1 29 30 1 0 29 31 1 0 27 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 34 36 1 0 24 37 2 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 41 45 1 0 45 46 1 0 45 47 1 0 47 48 1 0 47 49 1 0 38 50 2 0 50 51 1 0 51 52 2 0 18 7 1 0 50 21 1 0 17 11 1 0 36 25 1 0 49 39 1 0 51 15 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 3 57 1 0 4 58 1 0 4 59 1 0 5 60 1 6 6 61 1 0 6 62 1 0 6 63 1 0 8 64 1 0 13 65 1 0 13 66 1 0 13 67 1 0 14 68 1 0 23 69 1 0 25 70 1 6 26 71 1 0 26 72 1 0 28 73 1 0 28 74 1 0 28 75 1 0 30 76 1 0 30 77 1 0 30 78 1 0 31 79 1 0 31 80 1 0 31 81 1 0 32 82 1 6 33 83 1 0 34 84 1 1 35 85 1 0 35 86 1 0 35 87 1 0 37 88 1 0 39 89 1 1 40 90 1 0 40 91 1 0 41 92 1 1 43 93 1 0 43 94 1 0 43 95 1 0 44 96 1 0 44 97 1 0 44 98 1 0 45 99 1 6 46100 1 0 47101 1 1 48102 1 0 48103 1 0 48104 1 0 M END 3D SDF for NP0022814 (Saptomycin B)Mrv1652307042108113D 104109 0 0 0 0 999 V2000 7.8050 -3.1579 1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5244 -3.4960 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2743 -3.1686 -0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2761 -2.4401 -1.7231 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7461 -1.1104 -2.2208 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8032 -0.4095 -3.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2354 -0.2668 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1046 0.3785 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6667 1.1782 0.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4416 1.7615 1.5673 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3044 1.3332 0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8036 2.1281 2.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7406 2.8328 2.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4426 2.2359 2.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6282 1.5696 1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1079 0.7922 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4802 0.6626 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9582 -0.0904 -0.8852 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 0.1073 -0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6855 -0.5876 -1.5297 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7229 0.2349 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1379 -0.4197 -1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2914 -1.2055 -2.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5099 -0.2782 -1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4434 -1.0192 -1.9681 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8639 -0.9959 -1.4771 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7044 -2.0448 -2.0869 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9461 -1.2990 -2.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2281 -3.0188 -1.1865 N 0 0 2 0 0 0 0 0 0 0 0 0 -6.1273 -2.4900 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3282 -3.9980 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0766 -2.6967 -3.2621 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7383 -3.9362 -3.5135 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6219 -2.9835 -3.1759 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9914 -2.6582 -4.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9453 -2.2673 -2.2289 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9730 0.4976 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1139 1.1893 0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6961 2.0087 1.9108 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2206 2.0097 1.8523 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7089 3.0110 2.9024 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0601 4.2762 2.3477 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.0153 5.0065 1.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2959 4.2343 1.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7874 3.0809 4.0701 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5773 3.2092 5.2346 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0511 1.7791 4.2133 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0711 0.7158 4.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4201 1.3228 3.0901 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2346 1.0395 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1773 1.7046 1.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7540 2.4313 2.4191 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8850 -2.0592 1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8173 -3.6136 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6661 -3.5078 0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7772 -4.0305 0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3224 -3.4427 -1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4992 -3.0815 -2.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2169 -2.3102 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8876 -1.3294 -2.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4167 0.5613 -3.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1443 -1.0833 -3.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6886 -0.2011 -2.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1745 0.2817 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3243 3.6162 2.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0937 3.4443 3.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3390 2.1709 3.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0413 2.8366 2.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1119 -1.4938 -2.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4351 -0.4798 -2.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2495 0.0303 -1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8156 -1.0694 -0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1298 -0.3725 -2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8218 -1.9382 -2.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7388 -0.9312 -3.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0770 -3.0751 -0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2688 -1.4118 -0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7164 -2.7677 0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 -3.5039 -0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0387 -4.8129 -1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7915 -4.4721 0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2696 -2.1274 -4.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6273 -3.8069 -3.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4757 -4.0927 -2.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1887 -3.4842 -5.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9196 -2.4870 -4.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4665 -1.7083 -4.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0291 0.6324 0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3007 3.0053 2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6281 2.3499 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5524 0.9805 2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6777 2.5590 3.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3951 6.0299 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1518 5.2153 2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7160 4.5150 0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2100 4.1747 0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9149 5.1411 1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8540 3.2981 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0563 3.9125 4.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0475 4.0937 5.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3024 1.9081 5.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8859 0.4657 5.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1005 0.9943 4.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8639 -0.2157 4.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 1 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 24 37 2 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 41 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 38 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 18 7 1 0 0 0 0 50 21 1 0 0 0 0 17 11 1 0 0 0 0 36 25 1 0 0 0 0 49 39 1 0 0 0 0 51 15 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 2 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 6 0 0 0 6 61 1 0 0 0 0 6 62 1 0 0 0 0 6 63 1 0 0 0 0 8 64 1 0 0 0 0 13 65 1 0 0 0 0 13 66 1 0 0 0 0 13 67 1 0 0 0 0 14 68 1 0 0 0 0 23 69 1 0 0 0 0 25 70 1 6 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 32 82 1 6 0 0 0 33 83 1 0 0 0 0 34 84 1 1 0 0 0 35 85 1 0 0 0 0 35 86 1 0 0 0 0 35 87 1 0 0 0 0 37 88 1 0 0 0 0 39 89 1 1 0 0 0 40 90 1 0 0 0 0 40 91 1 0 0 0 0 41 92 1 1 0 0 0 43 93 1 0 0 0 0 43 94 1 0 0 0 0 43 95 1 0 0 0 0 44 96 1 0 0 0 0 44 97 1 0 0 0 0 44 98 1 0 0 0 0 45 99 1 6 0 0 0 46100 1 0 0 0 0 47101 1 1 0 0 0 48102 1 0 0 0 0 48103 1 0 0 0 0 48104 1 0 0 0 0 M END > <DATABASE_ID> NP0022814 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C2C(=O)C3=C4OC(=C([H])C(=O)C4=C(C([H])=C3C(=O)C2=C(C([H])=C1[C@@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@](N(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C1([H])[H])[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C1([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C41H52N2O9/c1-11-12-13-19(2)28-17-27(44)31-20(3)14-25-33(39(31)52-28)38(48)34-32(37(25)47)23(29-16-26(42(7)8)35(45)21(4)50-29)15-24(36(34)46)30-18-41(6,43(9)10)40(49)22(5)51-30/h11-12,14-15,17,19,21-22,26,29-30,35,40,45-46,49H,13,16,18H2,1-10H3/b12-11-/t19-,21+,22+,26-,29+,30-,35-,40+,41-/m0/s1 > <INCHI_KEY> VWFVFHNESZVLJB-UHFFFAOYSA-N > <FORMULA> C41H52N2O9 > <MOLECULAR_WEIGHT> 716.872 > <EXACT_MASS> 716.367281262 > <JCHEM_ACCEPTOR_COUNT> 11 > <JCHEM_ATOM_COUNT> 104 > <JCHEM_AVERAGE_POLARIZABILITY> 80.31092043455952 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 10-[(2S,4S,5S,6R)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[(2R,4S,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-2-[(2S,4Z)-hex-4-en-2-yl]-11-hydroxy-5-methyl-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione > <ALOGPS_LOGP> 4.23 > <JCHEM_LOGP> 4.096838558387287 > <ALOGPS_LOGS> -4.55 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 13.203070334988602 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.99089923505436 > <JCHEM_PKA_STRONGEST_BASIC> 8.259657376153413 > <JCHEM_POLAR_SURFACE_AREA> 146.07 > <JCHEM_REFRACTIVITY> 202.18429999999992 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.02e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> 10-[(2S,4S,5S,6R)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[(2R,4S,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-2-[(2S,4Z)-hex-4-en-2-yl]-11-hydroxy-5-methyl-1-oxatetraphene-4,7,12-trione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0022814 (Saptomycin B)RDKit 3D 104109 0 0 0 0 0 0 0 0999 V2000 7.8050 -3.1579 1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5244 -3.4960 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2743 -3.1686 -0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2761 -2.4401 -1.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7461 -1.1104 -2.2208 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8032 -0.4095 -3.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2354 -0.2668 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1046 0.3785 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6667 1.1782 0.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4416 1.7615 1.5673 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3044 1.3332 0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8036 2.1281 2.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7406 2.8328 2.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4426 2.2359 2.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6282 1.5696 1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1079 0.7922 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4802 0.6626 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9582 -0.0904 -0.8852 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 0.1073 -0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6855 -0.5876 -1.5297 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7229 0.2349 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1379 -0.4197 -1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2914 -1.2055 -2.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5099 -0.2782 -1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4434 -1.0192 -1.9681 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8639 -0.9959 -1.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7044 -2.0448 -2.0869 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9461 -1.2990 -2.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2281 -3.0188 -1.1865 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1273 -2.4900 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3282 -3.9980 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0766 -2.6967 -3.2621 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7383 -3.9362 -3.5135 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6219 -2.9835 -3.1759 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9914 -2.6582 -4.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9453 -2.2673 -2.2289 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9730 0.4976 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1139 1.1893 0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6961 2.0087 1.9108 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2206 2.0097 1.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7089 3.0110 2.9024 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0601 4.2762 2.3477 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0153 5.0065 1.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2959 4.2343 1.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7874 3.0809 4.0701 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5773 3.2092 5.2346 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0511 1.7791 4.2133 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0711 0.7158 4.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4201 1.3228 3.0901 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2346 1.0395 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1773 1.7046 1.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7540 2.4313 2.4191 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8850 -2.0592 1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8173 -3.6136 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6661 -3.5078 0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7772 -4.0305 0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3224 -3.4427 -1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4992 -3.0815 -2.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2169 -2.3102 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8876 -1.3294 -2.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4167 0.5613 -3.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1443 -1.0833 -3.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6886 -0.2011 -2.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1745 0.2817 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3243 3.6162 2.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0937 3.4443 3.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3390 2.1709 3.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0413 2.8366 2.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1119 -1.4938 -2.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4351 -0.4798 -2.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2495 0.0303 -1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8156 -1.0694 -0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1298 -0.3725 -2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8218 -1.9382 -2.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7388 -0.9312 -3.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0770 -3.0751 -0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2688 -1.4118 -0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7164 -2.7677 0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 -3.5039 -0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0387 -4.8129 -1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7915 -4.4721 0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2696 -2.1274 -4.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6273 -3.8069 -3.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4757 -4.0927 -2.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1887 -3.4842 -5.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9196 -2.4870 -4.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4665 -1.7083 -4.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0291 0.6324 0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3007 3.0053 2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6281 2.3499 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5524 0.9805 2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6777 2.5590 3.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3951 6.0299 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1518 5.2153 2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7160 4.5150 0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2100 4.1747 0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9149 5.1411 1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8540 3.2981 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0563 3.9125 4.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0475 4.0937 5.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3024 1.9081 5.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8859 0.4657 5.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1005 0.9943 4.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8639 -0.2157 4.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 16 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 1 29 30 1 0 29 31 1 0 27 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 34 36 1 0 24 37 2 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 41 45 1 0 45 46 1 0 45 47 1 0 47 48 1 0 47 49 1 0 38 50 2 0 50 51 1 0 51 52 2 0 18 7 1 0 50 21 1 0 17 11 1 0 36 25 1 0 49 39 1 0 51 15 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 3 57 1 0 4 58 1 0 4 59 1 0 5 60 1 6 6 61 1 0 6 62 1 0 6 63 1 0 8 64 1 0 13 65 1 0 13 66 1 0 13 67 1 0 14 68 1 0 23 69 1 0 25 70 1 6 26 71 1 0 26 72 1 0 28 73 1 0 28 74 1 0 28 75 1 0 30 76 1 0 30 77 1 0 30 78 1 0 31 79 1 0 31 80 1 0 31 81 1 0 32 82 1 6 33 83 1 0 34 84 1 1 35 85 1 0 35 86 1 0 35 87 1 0 37 88 1 0 39 89 1 1 40 90 1 0 40 91 1 0 41 92 1 1 43 93 1 0 43 94 1 0 43 95 1 0 44 96 1 0 44 97 1 0 44 98 1 0 45 99 1 6 46100 1 0 47101 1 1 48102 1 0 48103 1 0 48104 1 0 M END PDB for NP0022814 (Saptomycin B)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 7.805 -3.158 1.007 0.00 0.00 C+0 HETATM 2 C UNK 0 6.524 -3.496 0.334 0.00 0.00 C+0 HETATM 3 C UNK 0 6.274 -3.169 -0.924 0.00 0.00 C+0 HETATM 4 C UNK 0 7.276 -2.440 -1.723 0.00 0.00 C+0 HETATM 5 C UNK 0 6.746 -1.110 -2.221 0.00 0.00 C+0 HETATM 6 C UNK 0 7.803 -0.410 -3.036 0.00 0.00 C+0 HETATM 7 C UNK 0 6.235 -0.267 -1.111 0.00 0.00 C+0 HETATM 8 C UNK 0 7.105 0.379 -0.256 0.00 0.00 C+0 HETATM 9 C UNK 0 6.667 1.178 0.793 0.00 0.00 C+0 HETATM 10 O UNK 0 7.442 1.762 1.567 0.00 0.00 O+0 HETATM 11 C UNK 0 5.304 1.333 0.988 0.00 0.00 C+0 HETATM 12 C UNK 0 4.804 2.128 2.027 0.00 0.00 C+0 HETATM 13 C UNK 0 5.741 2.833 2.950 0.00 0.00 C+0 HETATM 14 C UNK 0 3.443 2.236 2.161 0.00 0.00 C+0 HETATM 15 C UNK 0 2.628 1.570 1.284 0.00 0.00 C+0 HETATM 16 C UNK 0 3.108 0.792 0.266 0.00 0.00 C+0 HETATM 17 C UNK 0 4.480 0.663 0.103 0.00 0.00 C+0 HETATM 18 O UNK 0 4.958 -0.090 -0.885 0.00 0.00 O+0 HETATM 19 C UNK 0 2.173 0.107 -0.619 0.00 0.00 C+0 HETATM 20 O UNK 0 2.686 -0.588 -1.530 0.00 0.00 O+0 HETATM 21 C UNK 0 0.723 0.235 -0.440 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.138 -0.420 -1.267 0.00 0.00 C+0 HETATM 23 O UNK 0 0.291 -1.206 -2.293 0.00 0.00 O+0 HETATM 24 C UNK 0 -1.510 -0.278 -1.052 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.443 -1.019 -1.968 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.864 -0.996 -1.477 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.704 -2.045 -2.087 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.946 -1.299 -2.647 0.00 0.00 C+0 HETATM 29 N UNK 0 -5.228 -3.019 -1.187 0.00 0.00 N+0 HETATM 30 C UNK 0 -6.127 -2.490 -0.197 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.328 -3.998 -0.688 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.077 -2.697 -3.262 0.00 0.00 C+0 HETATM 33 O UNK 0 -4.738 -3.936 -3.514 0.00 0.00 O+0 HETATM 34 C UNK 0 -2.622 -2.983 -3.176 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.991 -2.658 -4.538 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.945 -2.267 -2.229 0.00 0.00 O+0 HETATM 37 C UNK 0 -1.973 0.498 -0.040 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.114 1.189 0.834 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.696 2.009 1.911 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.221 2.010 1.852 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.709 3.011 2.902 0.00 0.00 C+0 HETATM 42 N UNK 0 -4.060 4.276 2.348 0.00 0.00 N+0 HETATM 43 C UNK 0 -3.015 5.006 1.712 0.00 0.00 C+0 HETATM 44 C UNK 0 -5.296 4.234 1.640 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.787 3.081 4.070 0.00 0.00 C+0 HETATM 46 O UNK 0 -3.577 3.209 5.235 0.00 0.00 O+0 HETATM 47 C UNK 0 -2.051 1.779 4.213 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.071 0.716 4.641 0.00 0.00 C+0 HETATM 49 O UNK 0 -1.420 1.323 3.090 0.00 0.00 O+0 HETATM 50 C UNK 0 0.235 1.040 0.611 0.00 0.00 C+0 HETATM 51 C UNK 0 1.177 1.705 1.470 0.00 0.00 C+0 HETATM 52 O UNK 0 0.754 2.431 2.419 0.00 0.00 O+0 HETATM 53 H UNK 0 7.885 -2.059 1.091 0.00 0.00 H+0 HETATM 54 H UNK 0 7.817 -3.614 2.016 0.00 0.00 H+0 HETATM 55 H UNK 0 8.666 -3.508 0.388 0.00 0.00 H+0 HETATM 56 H UNK 0 5.777 -4.030 0.908 0.00 0.00 H+0 HETATM 57 H UNK 0 5.322 -3.443 -1.358 0.00 0.00 H+0 HETATM 58 H UNK 0 7.499 -3.082 -2.623 0.00 0.00 H+0 HETATM 59 H UNK 0 8.217 -2.310 -1.183 0.00 0.00 H+0 HETATM 60 H UNK 0 5.888 -1.329 -2.890 0.00 0.00 H+0 HETATM 61 H UNK 0 7.417 0.561 -3.452 0.00 0.00 H+0 HETATM 62 H UNK 0 8.144 -1.083 -3.825 0.00 0.00 H+0 HETATM 63 H UNK 0 8.689 -0.201 -2.367 0.00 0.00 H+0 HETATM 64 H UNK 0 8.175 0.282 -0.377 0.00 0.00 H+0 HETATM 65 H UNK 0 6.324 3.616 2.400 0.00 0.00 H+0 HETATM 66 H UNK 0 5.094 3.444 3.647 0.00 0.00 H+0 HETATM 67 H UNK 0 6.339 2.171 3.575 0.00 0.00 H+0 HETATM 68 H UNK 0 3.041 2.837 2.950 0.00 0.00 H+0 HETATM 69 H UNK 0 1.112 -1.494 -2.675 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.435 -0.480 -2.970 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.250 0.030 -1.674 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.816 -1.069 -0.362 0.00 0.00 H+0 HETATM 73 H UNK 0 -6.130 -0.373 -2.043 0.00 0.00 H+0 HETATM 74 H UNK 0 -6.822 -1.938 -2.694 0.00 0.00 H+0 HETATM 75 H UNK 0 -5.739 -0.931 -3.684 0.00 0.00 H+0 HETATM 76 H UNK 0 -7.077 -3.075 -0.297 0.00 0.00 H+0 HETATM 77 H UNK 0 -6.269 -1.412 -0.210 0.00 0.00 H+0 HETATM 78 H UNK 0 -5.716 -2.768 0.809 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.417 -3.504 -0.297 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.039 -4.813 -1.336 0.00 0.00 H+0 HETATM 81 H UNK 0 -4.792 -4.472 0.228 0.00 0.00 H+0 HETATM 82 H UNK 0 -4.270 -2.127 -4.219 0.00 0.00 H+0 HETATM 83 H UNK 0 -5.627 -3.807 -3.879 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.476 -4.093 -2.983 0.00 0.00 H+0 HETATM 85 H UNK 0 -2.189 -3.484 -5.257 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.920 -2.487 -4.381 0.00 0.00 H+0 HETATM 87 H UNK 0 -2.466 -1.708 -4.866 0.00 0.00 H+0 HETATM 88 H UNK 0 -3.029 0.632 0.141 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.301 3.005 2.049 0.00 0.00 H+0 HETATM 90 H UNK 0 -3.628 2.350 0.911 0.00 0.00 H+0 HETATM 91 H UNK 0 -3.552 0.981 2.055 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.678 2.559 3.273 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.395 6.030 1.416 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.152 5.215 2.364 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.716 4.515 0.774 0.00 0.00 H+0 HETATM 96 H UNK 0 -5.210 4.175 0.535 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.915 5.141 1.840 0.00 0.00 H+0 HETATM 98 H UNK 0 -5.854 3.298 1.925 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.056 3.913 4.013 0.00 0.00 H+0 HETATM 100 H UNK 0 -4.048 4.094 5.109 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.302 1.908 5.056 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.886 0.466 5.713 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.101 0.994 4.432 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.864 -0.216 4.072 0.00 0.00 H+0 CONECT 1 2 53 54 55 CONECT 2 1 3 56 CONECT 3 2 4 57 CONECT 4 3 5 58 59 CONECT 5 4 6 7 60 CONECT 6 5 61 62 63 CONECT 7 5 8 18 CONECT 8 7 9 64 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 17 CONECT 12 11 13 14 CONECT 13 12 65 66 67 CONECT 14 12 15 68 CONECT 15 14 16 51 CONECT 16 15 17 19 CONECT 17 16 18 11 CONECT 18 17 7 CONECT 19 16 20 21 CONECT 20 19 CONECT 21 19 22 50 CONECT 22 21 23 24 CONECT 23 22 69 CONECT 24 22 25 37 CONECT 25 24 26 36 70 CONECT 26 25 27 71 72 CONECT 27 26 28 29 32 CONECT 28 27 73 74 75 CONECT 29 27 30 31 CONECT 30 29 76 77 78 CONECT 31 29 79 80 81 CONECT 32 27 33 34 82 CONECT 33 32 83 CONECT 34 32 35 36 84 CONECT 35 34 85 86 87 CONECT 36 34 25 CONECT 37 24 38 88 CONECT 38 37 39 50 CONECT 39 38 40 49 89 CONECT 40 39 41 90 91 CONECT 41 40 42 45 92 CONECT 42 41 43 44 CONECT 43 42 93 94 95 CONECT 44 42 96 97 98 CONECT 45 41 46 47 99 CONECT 46 45 100 CONECT 47 45 48 49 101 CONECT 48 47 102 103 104 CONECT 49 47 39 CONECT 50 38 51 21 CONECT 51 50 52 15 CONECT 52 51 CONECT 53 1 CONECT 54 1 CONECT 55 1 CONECT 56 2 CONECT 57 3 CONECT 58 4 CONECT 59 4 CONECT 60 5 CONECT 61 6 CONECT 62 6 CONECT 63 6 CONECT 64 8 CONECT 65 13 CONECT 66 13 CONECT 67 13 CONECT 68 14 CONECT 69 23 CONECT 70 25 CONECT 71 26 CONECT 72 26 CONECT 73 28 CONECT 74 28 CONECT 75 28 CONECT 76 30 CONECT 77 30 CONECT 78 30 CONECT 79 31 CONECT 80 31 CONECT 81 31 CONECT 82 32 CONECT 83 33 CONECT 84 34 CONECT 85 35 CONECT 86 35 CONECT 87 35 CONECT 88 37 CONECT 89 39 CONECT 90 40 CONECT 91 40 CONECT 92 41 CONECT 93 43 CONECT 94 43 CONECT 95 43 CONECT 96 44 CONECT 97 44 CONECT 98 44 CONECT 99 45 CONECT 100 46 CONECT 101 47 CONECT 102 48 CONECT 103 48 CONECT 104 48 MASTER 0 0 0 0 0 0 0 0 104 0 218 0 END SMILES for NP0022814 (Saptomycin B)[H]OC1=C2C(=O)C3=C4OC(=C([H])C(=O)C4=C(C([H])=C3C(=O)C2=C(C([H])=C1[C@@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@](N(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C1([H])[H])[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C1([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])[H] INCHI for NP0022814 (Saptomycin B)InChI=1S/C41H52N2O9/c1-11-12-13-19(2)28-17-27(44)31-20(3)14-25-33(39(31)52-28)38(48)34-32(37(25)47)23(29-16-26(42(7)8)35(45)21(4)50-29)15-24(36(34)46)30-18-41(6,43(9)10)40(49)22(5)51-30/h11-12,14-15,17,19,21-22,26,29-30,35,40,45-46,49H,13,16,18H2,1-10H3/b12-11-/t19-,21+,22+,26-,29+,30-,35-,40+,41-/m0/s1 3D Structure for NP0022814 (Saptomycin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C41H52N2O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 716.8720 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 716.36728 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 10-[(2S,4S,5S,6R)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[(2R,4S,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-2-[(2S,4Z)-hex-4-en-2-yl]-11-hydroxy-5-methyl-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 10-[(2S,4S,5S,6R)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[(2R,4S,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-2-[(2S,4Z)-hex-4-en-2-yl]-11-hydroxy-5-methyl-1-oxatetraphene-4,7,12-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC=CCC(C)C1=CC(=O)C2=C(C)C=C3C(=O)C4=C(C(O)=C(C=C4C4CC(C(O)C(C)O4)N(C)C)C4CC(C)(C(O)C(C)O4)N(C)C)C(=O)C3=C2O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C41H52N2O9/c1-11-12-13-19(2)28-17-27(44)31-20(3)14-25-33(39(31)52-28)38(48)34-32(37(25)47)23(29-16-26(42(7)8)35(45)21(4)50-29)15-24(36(34)46)30-18-41(6,43(9)10)40(49)22(5)51-30/h11-12,14-15,17,19,21-22,26,29-30,35,40,45-46,49H,13,16,18H2,1-10H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VWFVFHNESZVLJB-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Species Where Detected |
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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 | NPA005484 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00016887 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 85143663 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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