Showing NP-Card for Pseudacyclin B (NP0009247)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 06:39:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:02:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0009247 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Pseudacyclin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Pseudacyclin B is found in Pseudallescheria. It was first documented in 2010 (PMID: 20509707). Based on a literature review very few articles have been published on Pseudacyclin B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0009247 (Pseudacyclin B)Mrv1652307012120313D 111113 0 0 0 0 999 V2000 -5.4233 1.0877 1.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6102 0.9297 0.5853 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3467 0.2499 -0.7080 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6186 0.1400 -1.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6151 -1.0453 -0.6435 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3043 -2.0241 0.1721 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9486 -3.1681 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6212 -4.0960 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9608 -3.4188 -1.5244 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2013 -0.9065 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6471 -1.5027 0.6143 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3265 -0.0972 -1.1497 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9058 0.0464 -0.8901 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1092 -0.7769 -1.9070 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2735 -0.9852 -1.3340 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8788 -2.2934 -1.8001 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7318 -2.7973 -0.7557 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0555 -3.3075 -0.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4384 -4.1571 -0.1204 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9215 -2.9007 -2.0469 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9415 -3.9277 -2.4327 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7845 -3.3813 -3.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 -4.2593 -1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4865 -1.5705 -1.9277 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2360 -0.5493 -1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6868 0.5119 -1.5523 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4730 -0.4167 0.4135 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6674 -1.2669 0.8992 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8766 -0.7742 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8653 -0.8818 2.3523 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9899 -1.6090 3.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3259 -0.6636 1.2502 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.2487 1.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2217 -0.0120 3.1167 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8420 1.4514 1.3264 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7509 2.6015 1.0379 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2656 2.8863 2.4349 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0128 2.6800 3.2627 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0101 2.1082 2.3545 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3952 2.0894 2.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 1.7262 3.4519 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3359 2.4069 1.2675 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7170 3.8883 1.4672 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6584 4.3692 0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2314 4.9290 -0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1194 5.3910 -1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4804 5.2948 -1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9218 4.7363 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0158 4.2748 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9168 2.2895 -0.0793 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4835 1.4455 -1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6585 1.9200 -2.2562 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2780 0.1593 2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5092 1.3123 0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5994 1.9124 2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4040 0.4218 1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0246 1.9707 0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6916 0.9478 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1827 -0.7888 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3171 0.9760 -1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3808 0.2333 -2.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6807 -1.4718 -1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3014 -1.8284 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7249 -3.9355 0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2917 -3.8432 1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3549 -5.1463 0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7089 0.4347 -1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6778 -0.3488 0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6258 -1.7564 -1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0741 -0.2096 -2.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2122 -0.9311 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9632 -0.1815 -1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3272 -2.2266 -2.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0152 -3.0192 -1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3456 -2.7845 0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2291 -2.8554 -2.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4976 -4.8665 -2.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 -2.7814 -3.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0573 -2.7965 -4.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1933 -4.2136 -4.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6825 -4.9689 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5458 -3.3610 -1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5317 -4.8163 -0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2126 -1.3927 -2.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8704 0.6275 0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4986 -2.3283 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6721 -1.5712 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6379 -0.5104 -0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2964 0.1575 0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9189 -1.0949 2.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0693 0.2281 2.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6635 -2.0617 3.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3902 -2.4550 2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8122 -0.9112 3.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1408 -1.7125 1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2137 1.1632 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4874 2.4971 0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0883 3.4645 0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0385 2.0890 2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6633 3.9003 2.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2456 2.0374 4.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6903 3.6459 3.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2552 1.7884 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0643 3.9987 2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7325 4.4338 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1661 4.9993 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7839 5.8314 -2.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2040 5.6512 -2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9850 4.6544 -0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3592 3.8373 1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1033 2.8828 -0.4332 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 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 5 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 1 0 0 0 0 14 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 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 27 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 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 1 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 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 42 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 13 1 0 0 0 0 39 35 1 0 0 0 0 49 44 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 2 57 1 0 0 0 0 3 58 1 6 0 0 0 4 59 1 0 0 0 0 4 60 1 0 0 0 0 4 61 1 0 0 0 0 5 62 1 6 0 0 0 6 63 1 0 0 0 0 8 64 1 0 0 0 0 8 65 1 0 0 0 0 8 66 1 0 0 0 0 12 67 1 0 0 0 0 13 68 1 1 0 0 0 14 69 1 0 0 0 0 14 70 1 0 0 0 0 15 71 1 0 0 0 0 15 72 1 0 0 0 0 16 73 1 0 0 0 0 16 74 1 0 0 0 0 17 75 1 0 0 0 0 20 76 1 6 0 0 0 21 77 1 6 0 0 0 22 78 1 0 0 0 0 22 79 1 0 0 0 0 22 80 1 0 0 0 0 23 81 1 0 0 0 0 23 82 1 0 0 0 0 23 83 1 0 0 0 0 24 84 1 0 0 0 0 27 85 1 6 0 0 0 28 86 1 1 0 0 0 29 87 1 0 0 0 0 29 88 1 0 0 0 0 29 89 1 0 0 0 0 30 90 1 0 0 0 0 30 91 1 0 0 0 0 31 92 1 0 0 0 0 31 93 1 0 0 0 0 31 94 1 0 0 0 0 32 95 1 0 0 0 0 35 96 1 6 0 0 0 36 97 1 0 0 0 0 36 98 1 0 0 0 0 37 99 1 0 0 0 0 37100 1 0 0 0 0 38101 1 0 0 0 0 38102 1 0 0 0 0 42103 1 6 0 0 0 43104 1 0 0 0 0 43105 1 0 0 0 0 45106 1 0 0 0 0 46107 1 0 0 0 0 47108 1 0 0 0 0 48109 1 0 0 0 0 49110 1 0 0 0 0 50111 1 0 0 0 0 M END 3D MOL for NP0009247 (Pseudacyclin B)RDKit 3D 111113 0 0 0 0 0 0 0 0999 V2000 -5.4233 1.0877 1.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6102 0.9297 0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3467 0.2499 -0.7080 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6186 0.1400 -1.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6151 -1.0453 -0.6435 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3043 -2.0241 0.1721 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9486 -3.1681 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6212 -4.0960 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9608 -3.4188 -1.5244 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2013 -0.9065 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6471 -1.5027 0.6143 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3265 -0.0972 -1.1497 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9058 0.0464 -0.8901 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1092 -0.7769 -1.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2735 -0.9852 -1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8788 -2.2934 -1.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7318 -2.7973 -0.7557 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0555 -3.3075 -0.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4384 -4.1571 -0.1204 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9215 -2.9007 -2.0469 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9415 -3.9277 -2.4327 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7845 -3.3813 -3.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 -4.2593 -1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4865 -1.5705 -1.9277 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2360 -0.5493 -1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6868 0.5119 -1.5523 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4730 -0.4167 0.4135 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6674 -1.2669 0.8992 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8766 -0.7742 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8653 -0.8818 2.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9899 -1.6090 3.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3259 -0.6636 1.2502 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.2487 1.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2217 -0.0120 3.1167 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8420 1.4514 1.3264 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7509 2.6015 1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2656 2.8863 2.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0128 2.6800 3.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0101 2.1082 2.3545 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3952 2.0894 2.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 1.7262 3.4519 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3359 2.4069 1.2675 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7170 3.8883 1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6584 4.3692 0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2314 4.9290 -0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1194 5.3910 -1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4804 5.2948 -1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9218 4.7363 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0158 4.2748 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9168 2.2895 -0.0793 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4835 1.4455 -1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6585 1.9200 -2.2562 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2780 0.1593 2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5092 1.3123 0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5994 1.9124 2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4040 0.4218 1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0246 1.9707 0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6916 0.9478 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1827 -0.7888 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3171 0.9760 -1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3808 0.2333 -2.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6807 -1.4718 -1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3014 -1.8284 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7249 -3.9355 0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2917 -3.8432 1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3549 -5.1463 0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7089 0.4347 -1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6778 -0.3488 0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6258 -1.7564 -1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0741 -0.2096 -2.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2122 -0.9311 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9632 -0.1815 -1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3272 -2.2266 -2.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0152 -3.0192 -1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3456 -2.7845 0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2291 -2.8554 -2.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4976 -4.8665 -2.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 -2.7814 -3.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0573 -2.7965 -4.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1933 -4.2136 -4.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6825 -4.9689 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5458 -3.3610 -1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5317 -4.8163 -0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2126 -1.3927 -2.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8704 0.6275 0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4986 -2.3283 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6721 -1.5712 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6379 -0.5104 -0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2964 0.1575 0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9189 -1.0949 2.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0693 0.2281 2.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6635 -2.0617 3.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3902 -2.4550 2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8122 -0.9112 3.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1408 -1.7125 1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2137 1.1632 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4874 2.4971 0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0883 3.4645 0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0385 2.0890 2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6633 3.9003 2.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2456 2.0374 4.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6903 3.6459 3.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2552 1.7884 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0643 3.9987 2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7325 4.4338 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1661 4.9993 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7839 5.8314 -2.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2040 5.6512 -2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9850 4.6544 -0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3592 3.8373 1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1033 2.8828 -0.4332 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 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 5 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 20 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 27 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 38 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 2 0 47 48 1 0 48 49 2 0 42 50 1 0 50 51 1 0 51 52 2 0 51 13 1 0 39 35 1 0 49 44 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 6 4 59 1 0 4 60 1 0 4 61 1 0 5 62 1 6 6 63 1 0 8 64 1 0 8 65 1 0 8 66 1 0 12 67 1 0 13 68 1 1 14 69 1 0 14 70 1 0 15 71 1 0 15 72 1 0 16 73 1 0 16 74 1 0 17 75 1 0 20 76 1 6 21 77 1 6 22 78 1 0 22 79 1 0 22 80 1 0 23 81 1 0 23 82 1 0 23 83 1 0 24 84 1 0 27 85 1 6 28 86 1 1 29 87 1 0 29 88 1 0 29 89 1 0 30 90 1 0 30 91 1 0 31 92 1 0 31 93 1 0 31 94 1 0 32 95 1 0 35 96 1 6 36 97 1 0 36 98 1 0 37 99 1 0 37100 1 0 38101 1 0 38102 1 0 42103 1 6 43104 1 0 43105 1 0 45106 1 0 46107 1 0 47108 1 0 48109 1 0 49110 1 0 50111 1 0 M END 3D SDF for NP0009247 (Pseudacyclin B)Mrv1652307012120313D 111113 0 0 0 0 999 V2000 -5.4233 1.0877 1.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6102 0.9297 0.5853 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3467 0.2499 -0.7080 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6186 0.1400 -1.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6151 -1.0453 -0.6435 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3043 -2.0241 0.1721 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9486 -3.1681 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6212 -4.0960 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9608 -3.4188 -1.5244 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2013 -0.9065 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6471 -1.5027 0.6143 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3265 -0.0972 -1.1497 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9058 0.0464 -0.8901 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1092 -0.7769 -1.9070 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2735 -0.9852 -1.3340 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8788 -2.2934 -1.8001 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7318 -2.7973 -0.7557 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0555 -3.3075 -0.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4384 -4.1571 -0.1204 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9215 -2.9007 -2.0469 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9415 -3.9277 -2.4327 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7845 -3.3813 -3.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 -4.2593 -1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4865 -1.5705 -1.9277 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2360 -0.5493 -1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6868 0.5119 -1.5523 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4730 -0.4167 0.4135 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6674 -1.2669 0.8992 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8766 -0.7742 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8653 -0.8818 2.3523 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9899 -1.6090 3.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3259 -0.6636 1.2502 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.2487 1.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2217 -0.0120 3.1167 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8420 1.4514 1.3264 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7509 2.6015 1.0379 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2656 2.8863 2.4349 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0128 2.6800 3.2627 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0101 2.1082 2.3545 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3952 2.0894 2.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 1.7262 3.4519 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3359 2.4069 1.2675 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7170 3.8883 1.4672 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6584 4.3692 0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2314 4.9290 -0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1194 5.3910 -1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4804 5.2948 -1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9218 4.7363 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0158 4.2748 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9168 2.2895 -0.0793 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4835 1.4455 -1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6585 1.9200 -2.2562 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2780 0.1593 2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5092 1.3123 0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5994 1.9124 2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4040 0.4218 1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0246 1.9707 0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6916 0.9478 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1827 -0.7888 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3171 0.9760 -1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3808 0.2333 -2.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6807 -1.4718 -1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3014 -1.8284 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7249 -3.9355 0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2917 -3.8432 1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3549 -5.1463 0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7089 0.4347 -1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6778 -0.3488 0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6258 -1.7564 -1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0741 -0.2096 -2.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2122 -0.9311 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9632 -0.1815 -1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3272 -2.2266 -2.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0152 -3.0192 -1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3456 -2.7845 0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2291 -2.8554 -2.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4976 -4.8665 -2.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 -2.7814 -3.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0573 -2.7965 -4.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1933 -4.2136 -4.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6825 -4.9689 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5458 -3.3610 -1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5317 -4.8163 -0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2126 -1.3927 -2.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8704 0.6275 0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4986 -2.3283 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6721 -1.5712 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6379 -0.5104 -0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2964 0.1575 0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9189 -1.0949 2.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0693 0.2281 2.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6635 -2.0617 3.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3902 -2.4550 2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8122 -0.9112 3.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1408 -1.7125 1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2137 1.1632 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4874 2.4971 0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0883 3.4645 0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0385 2.0890 2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6633 3.9003 2.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2456 2.0374 4.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6903 3.6459 3.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2552 1.7884 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0643 3.9987 2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7325 4.4338 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1661 4.9993 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7839 5.8314 -2.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2040 5.6512 -2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9850 4.6544 -0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3592 3.8373 1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1033 2.8828 -0.4332 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 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 5 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 1 0 0 0 0 14 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 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 27 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 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 1 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 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 42 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 13 1 0 0 0 0 39 35 1 0 0 0 0 49 44 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 2 57 1 0 0 0 0 3 58 1 6 0 0 0 4 59 1 0 0 0 0 4 60 1 0 0 0 0 4 61 1 0 0 0 0 5 62 1 6 0 0 0 6 63 1 0 0 0 0 8 64 1 0 0 0 0 8 65 1 0 0 0 0 8 66 1 0 0 0 0 12 67 1 0 0 0 0 13 68 1 1 0 0 0 14 69 1 0 0 0 0 14 70 1 0 0 0 0 15 71 1 0 0 0 0 15 72 1 0 0 0 0 16 73 1 0 0 0 0 16 74 1 0 0 0 0 17 75 1 0 0 0 0 20 76 1 6 0 0 0 21 77 1 6 0 0 0 22 78 1 0 0 0 0 22 79 1 0 0 0 0 22 80 1 0 0 0 0 23 81 1 0 0 0 0 23 82 1 0 0 0 0 23 83 1 0 0 0 0 24 84 1 0 0 0 0 27 85 1 6 0 0 0 28 86 1 1 0 0 0 29 87 1 0 0 0 0 29 88 1 0 0 0 0 29 89 1 0 0 0 0 30 90 1 0 0 0 0 30 91 1 0 0 0 0 31 92 1 0 0 0 0 31 93 1 0 0 0 0 31 94 1 0 0 0 0 32 95 1 0 0 0 0 35 96 1 6 0 0 0 36 97 1 0 0 0 0 36 98 1 0 0 0 0 37 99 1 0 0 0 0 37100 1 0 0 0 0 38101 1 0 0 0 0 38102 1 0 0 0 0 42103 1 6 0 0 0 43104 1 0 0 0 0 43105 1 0 0 0 0 45106 1 0 0 0 0 46107 1 0 0 0 0 47108 1 0 0 0 0 48109 1 0 0 0 0 49110 1 0 0 0 0 50111 1 0 0 0 0 M END > <DATABASE_ID> NP0009247 > <DATABASE_NAME> NP-MRD > <SMILES> [H]N(C(=O)C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C38H59N7O7/c1-8-23(5)31(40-25(7)46)36(50)41-27-17-13-19-39-35(49)30(22(3)4)43-37(51)32(24(6)9-2)44-34(48)29-18-14-20-45(29)38(52)28(42-33(27)47)21-26-15-11-10-12-16-26/h10-12,15-16,22-24,27-32H,8-9,13-14,17-21H2,1-7H3,(H,39,49)(H,40,46)(H,41,50)(H,42,47)(H,43,51)(H,44,48)/t23-,24-,27-,28+,29-,30-,31-,32-/m0/s1 > <INCHI_KEY> OEECJUNDTYDCSR-XYEGUOSDSA-N > <FORMULA> C38H59N7O7 > <MOLECULAR_WEIGHT> 725.932 > <EXACT_MASS> 725.447597268 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 111 > <JCHEM_AVERAGE_POLARIZABILITY> 79.25657251221463 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3S)-N-[(3S,6S,12S,15R,20aS)-15-benzyl-3-[(2S)-butan-2-yl]-1,4,7,13,16-pentaoxo-6-(propan-2-yl)-icosahydropyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-acetamido-3-methylpentanamide > <ALOGPS_LOGP> 2.39 > <JCHEM_LOGP> 1.503878204999999 > <ALOGPS_LOGS> -4.10 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.24260708376888 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.73495680397135 > <JCHEM_PKA_STRONGEST_BASIC> -1.590495517828987 > <JCHEM_POLAR_SURFACE_AREA> 194.91 > <JCHEM_REFRACTIVITY> 194.43629999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.75e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3S)-N-[(3S,6S,12S,15R,20aS)-15-benzyl-3-[(2S)-butan-2-yl]-6-isopropyl-1,4,7,13,16-pentaoxo-tetradecahydro-2H-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-acetamido-3-methylpentanamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0009247 (Pseudacyclin B)RDKit 3D 111113 0 0 0 0 0 0 0 0999 V2000 -5.4233 1.0877 1.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6102 0.9297 0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3467 0.2499 -0.7080 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6186 0.1400 -1.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6151 -1.0453 -0.6435 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3043 -2.0241 0.1721 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9486 -3.1681 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6212 -4.0960 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9608 -3.4188 -1.5244 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2013 -0.9065 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6471 -1.5027 0.6143 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3265 -0.0972 -1.1497 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9058 0.0464 -0.8901 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1092 -0.7769 -1.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2735 -0.9852 -1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8788 -2.2934 -1.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7318 -2.7973 -0.7557 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0555 -3.3075 -0.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4384 -4.1571 -0.1204 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9215 -2.9007 -2.0469 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9415 -3.9277 -2.4327 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7845 -3.3813 -3.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 -4.2593 -1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4865 -1.5705 -1.9277 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2360 -0.5493 -1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6868 0.5119 -1.5523 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4730 -0.4167 0.4135 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6674 -1.2669 0.8992 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8766 -0.7742 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8653 -0.8818 2.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9899 -1.6090 3.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3259 -0.6636 1.2502 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.2487 1.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2217 -0.0120 3.1167 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8420 1.4514 1.3264 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7509 2.6015 1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2656 2.8863 2.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0128 2.6800 3.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0101 2.1082 2.3545 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3952 2.0894 2.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 1.7262 3.4519 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3359 2.4069 1.2675 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7170 3.8883 1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6584 4.3692 0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2314 4.9290 -0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1194 5.3910 -1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4804 5.2948 -1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9218 4.7363 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0158 4.2748 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9168 2.2895 -0.0793 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4835 1.4455 -1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6585 1.9200 -2.2562 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2780 0.1593 2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5092 1.3123 0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5994 1.9124 2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4040 0.4218 1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0246 1.9707 0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6916 0.9478 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1827 -0.7888 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3171 0.9760 -1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3808 0.2333 -2.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6807 -1.4718 -1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3014 -1.8284 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7249 -3.9355 0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2917 -3.8432 1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3549 -5.1463 0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7089 0.4347 -1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6778 -0.3488 0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6258 -1.7564 -1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0741 -0.2096 -2.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2122 -0.9311 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9632 -0.1815 -1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3272 -2.2266 -2.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0152 -3.0192 -1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3456 -2.7845 0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2291 -2.8554 -2.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4976 -4.8665 -2.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 -2.7814 -3.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0573 -2.7965 -4.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1933 -4.2136 -4.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6825 -4.9689 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5458 -3.3610 -1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5317 -4.8163 -0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2126 -1.3927 -2.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8704 0.6275 0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4986 -2.3283 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6721 -1.5712 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6379 -0.5104 -0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2964 0.1575 0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9189 -1.0949 2.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0693 0.2281 2.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6635 -2.0617 3.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3902 -2.4550 2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8122 -0.9112 3.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1408 -1.7125 1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2137 1.1632 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4874 2.4971 0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0883 3.4645 0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0385 2.0890 2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6633 3.9003 2.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2456 2.0374 4.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6903 3.6459 3.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2552 1.7884 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0643 3.9987 2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7325 4.4338 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1661 4.9993 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7839 5.8314 -2.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2040 5.6512 -2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9850 4.6544 -0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3592 3.8373 1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1033 2.8828 -0.4332 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 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 5 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 20 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 27 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 38 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 2 0 47 48 1 0 48 49 2 0 42 50 1 0 50 51 1 0 51 52 2 0 51 13 1 0 39 35 1 0 49 44 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 6 4 59 1 0 4 60 1 0 4 61 1 0 5 62 1 6 6 63 1 0 8 64 1 0 8 65 1 0 8 66 1 0 12 67 1 0 13 68 1 1 14 69 1 0 14 70 1 0 15 71 1 0 15 72 1 0 16 73 1 0 16 74 1 0 17 75 1 0 20 76 1 6 21 77 1 6 22 78 1 0 22 79 1 0 22 80 1 0 23 81 1 0 23 82 1 0 23 83 1 0 24 84 1 0 27 85 1 6 28 86 1 1 29 87 1 0 29 88 1 0 29 89 1 0 30 90 1 0 30 91 1 0 31 92 1 0 31 93 1 0 31 94 1 0 32 95 1 0 35 96 1 6 36 97 1 0 36 98 1 0 37 99 1 0 37100 1 0 38101 1 0 38102 1 0 42103 1 6 43104 1 0 43105 1 0 45106 1 0 46107 1 0 47108 1 0 48109 1 0 49110 1 0 50111 1 0 M END PDB for NP0009247 (Pseudacyclin B)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 -5.423 1.088 1.489 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.610 0.930 0.585 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.347 0.250 -0.708 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.619 0.140 -1.551 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.615 -1.045 -0.644 0.00 0.00 C+0 HETATM 6 N UNK 0 -6.304 -2.024 0.172 0.00 0.00 N+0 HETATM 7 C UNK 0 -6.949 -3.168 -0.297 0.00 0.00 C+0 HETATM 8 C UNK 0 -7.621 -4.096 0.631 0.00 0.00 C+0 HETATM 9 O UNK 0 -6.961 -3.419 -1.524 0.00 0.00 O+0 HETATM 10 C UNK 0 -4.201 -0.907 -0.357 0.00 0.00 C+0 HETATM 11 O UNK 0 -3.647 -1.503 0.614 0.00 0.00 O+0 HETATM 12 N UNK 0 -3.326 -0.097 -1.150 0.00 0.00 N+0 HETATM 13 C UNK 0 -1.906 0.046 -0.890 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.109 -0.777 -1.907 0.00 0.00 C+0 HETATM 15 C UNK 0 0.274 -0.985 -1.334 0.00 0.00 C+0 HETATM 16 C UNK 0 0.879 -2.293 -1.800 0.00 0.00 C+0 HETATM 17 N UNK 0 1.732 -2.797 -0.756 0.00 0.00 N+0 HETATM 18 C UNK 0 3.055 -3.308 -0.961 0.00 0.00 C+0 HETATM 19 O UNK 0 3.438 -4.157 -0.120 0.00 0.00 O+0 HETATM 20 C UNK 0 3.922 -2.901 -2.047 0.00 0.00 C+0 HETATM 21 C UNK 0 4.941 -3.928 -2.433 0.00 0.00 C+0 HETATM 22 C UNK 0 5.785 -3.381 -3.621 0.00 0.00 C+0 HETATM 23 C UNK 0 5.942 -4.259 -1.364 0.00 0.00 C+0 HETATM 24 N UNK 0 4.487 -1.571 -1.928 0.00 0.00 N+0 HETATM 25 C UNK 0 4.236 -0.549 -1.036 0.00 0.00 C+0 HETATM 26 O UNK 0 3.687 0.512 -1.552 0.00 0.00 O+0 HETATM 27 C UNK 0 4.473 -0.417 0.414 0.00 0.00 C+0 HETATM 28 C UNK 0 5.667 -1.267 0.899 0.00 0.00 C+0 HETATM 29 C UNK 0 6.877 -0.774 0.142 0.00 0.00 C+0 HETATM 30 C UNK 0 5.865 -0.882 2.352 0.00 0.00 C+0 HETATM 31 C UNK 0 6.990 -1.609 3.012 0.00 0.00 C+0 HETATM 32 N UNK 0 3.326 -0.664 1.250 0.00 0.00 N+0 HETATM 33 C UNK 0 2.475 0.249 1.886 0.00 0.00 C+0 HETATM 34 O UNK 0 2.222 -0.012 3.117 0.00 0.00 O+0 HETATM 35 C UNK 0 1.842 1.451 1.326 0.00 0.00 C+0 HETATM 36 C UNK 0 2.751 2.602 1.038 0.00 0.00 C+0 HETATM 37 C UNK 0 3.266 2.886 2.435 0.00 0.00 C+0 HETATM 38 C UNK 0 2.013 2.680 3.263 0.00 0.00 C+0 HETATM 39 N UNK 0 1.010 2.108 2.354 0.00 0.00 N+0 HETATM 40 C UNK 0 -0.395 2.089 2.329 0.00 0.00 C+0 HETATM 41 O UNK 0 -0.922 1.726 3.452 0.00 0.00 O+0 HETATM 42 C UNK 0 -1.336 2.407 1.268 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.717 3.888 1.467 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.658 4.369 0.473 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.231 4.929 -0.704 0.00 0.00 C+0 HETATM 46 C UNK 0 -3.119 5.391 -1.667 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.480 5.295 -1.456 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.922 4.736 -0.281 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.016 4.275 0.681 0.00 0.00 C+0 HETATM 50 N UNK 0 -0.917 2.289 -0.079 0.00 0.00 N+0 HETATM 51 C UNK 0 -1.484 1.446 -1.072 0.00 0.00 C+0 HETATM 52 O UNK 0 -1.659 1.920 -2.256 0.00 0.00 O+0 HETATM 53 H UNK 0 -5.278 0.159 2.053 0.00 0.00 H+0 HETATM 54 H UNK 0 -4.509 1.312 0.910 0.00 0.00 H+0 HETATM 55 H UNK 0 -5.599 1.912 2.243 0.00 0.00 H+0 HETATM 56 H UNK 0 -7.404 0.422 1.188 0.00 0.00 H+0 HETATM 57 H UNK 0 -7.025 1.971 0.437 0.00 0.00 H+0 HETATM 58 H UNK 0 -5.692 0.948 -1.311 0.00 0.00 H+0 HETATM 59 H UNK 0 -8.183 -0.789 -1.315 0.00 0.00 H+0 HETATM 60 H UNK 0 -8.317 0.976 -1.320 0.00 0.00 H+0 HETATM 61 H UNK 0 -7.381 0.233 -2.625 0.00 0.00 H+0 HETATM 62 H UNK 0 -5.681 -1.472 -1.701 0.00 0.00 H+0 HETATM 63 H UNK 0 -6.301 -1.828 1.212 0.00 0.00 H+0 HETATM 64 H UNK 0 -8.725 -3.936 0.664 0.00 0.00 H+0 HETATM 65 H UNK 0 -7.292 -3.843 1.682 0.00 0.00 H+0 HETATM 66 H UNK 0 -7.355 -5.146 0.471 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.709 0.435 -1.971 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.678 -0.349 0.100 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.626 -1.756 -1.991 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.074 -0.210 -2.839 0.00 0.00 H+0 HETATM 71 H UNK 0 0.212 -0.931 -0.233 0.00 0.00 H+0 HETATM 72 H UNK 0 0.963 -0.182 -1.725 0.00 0.00 H+0 HETATM 73 H UNK 0 1.327 -2.227 -2.787 0.00 0.00 H+0 HETATM 74 H UNK 0 0.015 -3.019 -1.870 0.00 0.00 H+0 HETATM 75 H UNK 0 1.346 -2.785 0.216 0.00 0.00 H+0 HETATM 76 H UNK 0 3.229 -2.855 -2.974 0.00 0.00 H+0 HETATM 77 H UNK 0 4.498 -4.867 -2.796 0.00 0.00 H+0 HETATM 78 H UNK 0 6.612 -2.781 -3.203 0.00 0.00 H+0 HETATM 79 H UNK 0 5.057 -2.797 -4.220 0.00 0.00 H+0 HETATM 80 H UNK 0 6.193 -4.214 -4.192 0.00 0.00 H+0 HETATM 81 H UNK 0 6.683 -4.969 -1.858 0.00 0.00 H+0 HETATM 82 H UNK 0 6.546 -3.361 -1.067 0.00 0.00 H+0 HETATM 83 H UNK 0 5.532 -4.816 -0.510 0.00 0.00 H+0 HETATM 84 H UNK 0 5.213 -1.393 -2.700 0.00 0.00 H+0 HETATM 85 H UNK 0 4.870 0.628 0.655 0.00 0.00 H+0 HETATM 86 H UNK 0 5.499 -2.328 0.783 0.00 0.00 H+0 HETATM 87 H UNK 0 7.672 -1.571 0.072 0.00 0.00 H+0 HETATM 88 H UNK 0 6.638 -0.510 -0.918 0.00 0.00 H+0 HETATM 89 H UNK 0 7.296 0.158 0.586 0.00 0.00 H+0 HETATM 90 H UNK 0 4.919 -1.095 2.880 0.00 0.00 H+0 HETATM 91 H UNK 0 6.069 0.228 2.412 0.00 0.00 H+0 HETATM 92 H UNK 0 6.664 -2.062 3.989 0.00 0.00 H+0 HETATM 93 H UNK 0 7.390 -2.455 2.425 0.00 0.00 H+0 HETATM 94 H UNK 0 7.812 -0.911 3.286 0.00 0.00 H+0 HETATM 95 H UNK 0 3.141 -1.712 1.387 0.00 0.00 H+0 HETATM 96 H UNK 0 1.214 1.163 0.455 0.00 0.00 H+0 HETATM 97 H UNK 0 3.487 2.497 0.271 0.00 0.00 H+0 HETATM 98 H UNK 0 2.088 3.465 0.789 0.00 0.00 H+0 HETATM 99 H UNK 0 4.038 2.089 2.646 0.00 0.00 H+0 HETATM 100 H UNK 0 3.663 3.900 2.522 0.00 0.00 H+0 HETATM 101 H UNK 0 2.246 2.037 4.119 0.00 0.00 H+0 HETATM 102 H UNK 0 1.690 3.646 3.715 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.255 1.788 1.413 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.064 3.999 2.533 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.733 4.434 1.448 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.166 4.999 -0.859 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.784 5.831 -2.593 0.00 0.00 H+0 HETATM 108 H UNK 0 -5.204 5.651 -2.199 0.00 0.00 H+0 HETATM 109 H UNK 0 -5.985 4.654 -0.110 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.359 3.837 1.607 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.103 2.883 -0.433 0.00 0.00 H+0 CONECT 1 2 53 54 55 CONECT 2 1 3 56 57 CONECT 3 2 4 5 58 CONECT 4 3 59 60 61 CONECT 5 3 6 10 62 CONECT 6 5 7 63 CONECT 7 6 8 9 CONECT 8 7 64 65 66 CONECT 9 7 CONECT 10 5 11 12 CONECT 11 10 CONECT 12 10 13 67 CONECT 13 12 14 51 68 CONECT 14 13 15 69 70 CONECT 15 14 16 71 72 CONECT 16 15 17 73 74 CONECT 17 16 18 75 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 24 76 CONECT 21 20 22 23 77 CONECT 22 21 78 79 80 CONECT 23 21 81 82 83 CONECT 24 20 25 84 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 32 85 CONECT 28 27 29 30 86 CONECT 29 28 87 88 89 CONECT 30 28 31 90 91 CONECT 31 30 92 93 94 CONECT 32 27 33 95 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 39 96 CONECT 36 35 37 97 98 CONECT 37 36 38 99 100 CONECT 38 37 39 101 102 CONECT 39 38 40 35 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 50 103 CONECT 43 42 44 104 105 CONECT 44 43 45 49 CONECT 45 44 46 106 CONECT 46 45 47 107 CONECT 47 46 48 108 CONECT 48 47 49 109 CONECT 49 48 44 110 CONECT 50 42 51 111 CONECT 51 50 52 13 CONECT 52 51 CONECT 53 1 CONECT 54 1 CONECT 55 1 CONECT 56 2 CONECT 57 2 CONECT 58 3 CONECT 59 4 CONECT 60 4 CONECT 61 4 CONECT 62 5 CONECT 63 6 CONECT 64 8 CONECT 65 8 CONECT 66 8 CONECT 67 12 CONECT 68 13 CONECT 69 14 CONECT 70 14 CONECT 71 15 CONECT 72 15 CONECT 73 16 CONECT 74 16 CONECT 75 17 CONECT 76 20 CONECT 77 21 CONECT 78 22 CONECT 79 22 CONECT 80 22 CONECT 81 23 CONECT 82 23 CONECT 83 23 CONECT 84 24 CONECT 85 27 CONECT 86 28 CONECT 87 29 CONECT 88 29 CONECT 89 29 CONECT 90 30 CONECT 91 30 CONECT 92 31 CONECT 93 31 CONECT 94 31 CONECT 95 32 CONECT 96 35 CONECT 97 36 CONECT 98 36 CONECT 99 37 CONECT 100 37 CONECT 101 38 CONECT 102 38 CONECT 103 42 CONECT 104 43 CONECT 105 43 CONECT 106 45 CONECT 107 46 CONECT 108 47 CONECT 109 48 CONECT 110 49 CONECT 111 50 MASTER 0 0 0 0 0 0 0 0 111 0 226 0 END SMILES for NP0009247 (Pseudacyclin B)[H]N(C(=O)C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0009247 (Pseudacyclin B)InChI=1S/C38H59N7O7/c1-8-23(5)31(40-25(7)46)36(50)41-27-17-13-19-39-35(49)30(22(3)4)43-37(51)32(24(6)9-2)44-34(48)29-18-14-20-45(29)38(52)28(42-33(27)47)21-26-15-11-10-12-16-26/h10-12,15-16,22-24,27-32H,8-9,13-14,17-21H2,1-7H3,(H,39,49)(H,40,46)(H,41,50)(H,42,47)(H,43,51)(H,44,48)/t23-,24-,27-,28+,29-,30-,31-,32-/m0/s1 3D Structure for NP0009247 (Pseudacyclin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C38H59N7O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 725.9320 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 725.44760 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3S)-N-[(3S,6S,12S,15R,20aS)-15-benzyl-3-[(2S)-butan-2-yl]-1,4,7,13,16-pentaoxo-6-(propan-2-yl)-icosahydropyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-acetamido-3-methylpentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3S)-N-[(3S,6S,12S,15R,20aS)-15-benzyl-3-[(2S)-butan-2-yl]-6-isopropyl-1,4,7,13,16-pentaoxo-tetradecahydro-2H-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-acetamido-3-methylpentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)NC1=O)[C@@H](C)CC)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C38H59N7O7/c1-8-23(5)31(40-25(7)46)36(50)41-27-17-13-19-39-35(49)30(22(3)4)43-37(51)32(24(6)9-2)44-34(48)29-18-14-20-45(29)38(52)28(42-33(27)47)21-26-15-11-10-12-16-26/h10-12,15-16,22-24,27-32H,8-9,13-14,17-21H2,1-7H3,(H,39,49)(H,40,46)(H,41,50)(H,42,47)(H,43,51)(H,44,48)/t23-,24-,27-,28+,29-,30-,31-,32-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | OEECJUNDTYDCSR-XYEGUOSDSA-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 | NPA004331 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78436746 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 46849013 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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