Showing NP-Card for Surugamide B (NP0011814)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 21:23:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:10:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0011814 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Surugamide B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Surugamide B is found in Streptomyces sp. It was first documented in 2013 (PMID: 23745669). Based on a literature review very few articles have been published on Surugamide B (PMID: 24713874) (PMID: 29808953) (PMID: 33347500) (PMID: 31061373) (PMID: 29863066) (PMID: 27443244). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0011814 (Surugamide B)Mrv1652307012121563D 143144 0 0 0 0 999 V2000 2.6099 6.2852 -1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1393 6.2926 -0.8824 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5994 5.0375 -0.2499 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1470 4.6911 1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4802 3.8770 -1.2293 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7219 3.5082 -1.8418 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7524 2.7065 -1.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9108 3.2340 -1.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7177 1.2383 -1.0456 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7262 1.0710 0.0682 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4359 1.9066 1.2914 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4846 1.6762 2.3672 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2045 2.5175 3.5932 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2662 2.2309 4.5663 N 0 0 2 0 0 0 0 0 0 0 0 0 3.2212 0.4966 -2.1869 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0741 -0.8358 -2.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4109 -1.0200 -3.6675 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5874 -2.0642 -1.8828 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0584 -2.1621 -1.9246 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8583 -1.0631 -1.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4510 -2.1566 -3.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8731 -2.3955 -0.6883 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0310 -3.1368 0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1382 -2.3802 1.5310 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1220 -4.5310 0.8649 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3670 -5.6540 -0.0045 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6666 -5.6196 -0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4056 -7.0138 0.6425 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1546 -7.4715 1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0858 -4.7553 1.8653 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6997 -4.7200 1.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0741 -5.2943 2.7348 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2030 -4.1625 0.7225 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0538 -4.6001 -0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5777 -4.5559 1.0107 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7676 -4.1348 0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5478 -5.0845 0.0311 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2498 -2.7540 0.2258 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3396 -2.6738 -0.8155 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7778 -3.2038 -2.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6187 -3.3301 -0.4380 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2626 -2.7856 0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2097 -1.8426 -0.2443 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9691 -0.5294 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7849 -0.2743 0.5730 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9560 0.5691 0.3008 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0210 0.4271 1.3030 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6352 0.2856 2.7414 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8803 1.4708 3.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9439 0.1462 3.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3010 1.8434 0.4338 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6225 3.0342 -0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8515 4.0770 0.4557 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7190 3.1930 -1.7179 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1578 3.3089 -2.1152 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8667 4.4585 -1.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4861 4.3068 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1605 5.3555 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2623 6.5836 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6376 6.7210 -1.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9571 5.6835 -2.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8978 4.3138 -2.1242 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 4.3410 -2.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0116 4.7895 -3.3392 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9598 7.3547 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1974 5.7337 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9129 5.9932 -2.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8837 7.1261 -0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5880 6.4871 -1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4983 5.3022 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1835 5.0372 1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0489 3.5927 1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5399 5.1519 1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0178 3.0439 -0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8690 3.9472 -2.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7157 0.9493 -0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7862 0.0013 0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7508 1.3725 -0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4655 1.5954 1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3889 2.9759 1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4998 2.0052 2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4917 0.6065 2.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3668 3.5809 3.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2132 2.3315 4.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3888 3.0174 5.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1607 1.9918 4.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8140 1.1299 -2.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2462 -2.9346 -2.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4252 -3.1161 -1.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9362 -1.2659 -1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6171 -0.1329 -1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8703 -0.9918 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6414 -2.7186 -3.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4321 -1.1255 -3.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3827 -2.7004 -3.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8988 -1.8670 -0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1230 -4.4795 1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 -5.7456 -0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0295 -6.6564 -0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -5.0725 -0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5182 -5.2831 -1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6447 -7.7849 -0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2423 -7.0641 1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2338 -7.2399 0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0308 -7.1645 2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1471 -8.6266 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4785 -4.9632 2.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2139 -3.0510 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7737 -4.0378 -1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9153 -4.5066 -1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 -5.7127 -0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6398 -5.2924 1.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6420 -2.4364 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4991 -1.5509 -0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1269 -4.0728 -2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1842 -2.3989 -2.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6146 -3.4597 -2.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5671 -4.4065 -0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3579 -3.0285 -1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0913 -3.4912 1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6550 -1.7845 0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6088 -2.7314 1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6042 -2.2685 -1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5033 0.6606 -0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7838 -0.3477 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6477 1.3847 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0994 -0.6731 2.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0794 2.3968 2.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7905 1.3284 3.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2918 1.7181 4.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7103 0.1493 4.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3983 -0.8000 3.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6183 0.9692 3.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4768 1.8880 1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3603 2.2408 -2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2656 3.2986 -3.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7474 2.4018 -1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4517 3.3477 0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6589 5.2566 1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7808 7.4081 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7128 7.6858 -2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5022 5.8208 -3.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 5.2281 -2.3424 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 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 25 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 38 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 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 48 50 1 0 0 0 0 46 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 54 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 5 1 0 0 0 0 61 56 1 0 0 0 0 1 65 1 0 0 0 0 1 66 1 0 0 0 0 1 67 1 0 0 0 0 2 68 1 0 0 0 0 2 69 1 0 0 0 0 3 70 1 1 0 0 0 4 71 1 0 0 0 0 4 72 1 0 0 0 0 4 73 1 0 0 0 0 5 74 1 1 0 0 0 6 75 1 0 0 0 0 9 76 1 1 0 0 0 10 77 1 0 0 0 0 10 78 1 0 0 0 0 11 79 1 0 0 0 0 11 80 1 0 0 0 0 12 81 1 0 0 0 0 12 82 1 0 0 0 0 13 83 1 0 0 0 0 13 84 1 0 0 0 0 14 85 1 0 0 0 0 14 86 1 0 0 0 0 15 87 1 0 0 0 0 18 88 1 6 0 0 0 19 89 1 1 0 0 0 20 90 1 0 0 0 0 20 91 1 0 0 0 0 20 92 1 0 0 0 0 21 93 1 0 0 0 0 21 94 1 0 0 0 0 21 95 1 0 0 0 0 22 96 1 0 0 0 0 25 97 1 1 0 0 0 26 98 1 6 0 0 0 27 99 1 0 0 0 0 27100 1 0 0 0 0 27101 1 0 0 0 0 28102 1 0 0 0 0 28103 1 0 0 0 0 29104 1 0 0 0 0 29105 1 0 0 0 0 29106 1 0 0 0 0 30107 1 0 0 0 0 33108 1 6 0 0 0 34109 1 0 0 0 0 34110 1 0 0 0 0 34111 1 0 0 0 0 35112 1 0 0 0 0 38113 1 1 0 0 0 39114 1 6 0 0 0 40115 1 0 0 0 0 40116 1 0 0 0 0 40117 1 0 0 0 0 41118 1 0 0 0 0 41119 1 0 0 0 0 42120 1 0 0 0 0 42121 1 0 0 0 0 42122 1 0 0 0 0 43123 1 0 0 0 0 46124 1 6 0 0 0 47125 1 0 0 0 0 47126 1 0 0 0 0 48127 1 6 0 0 0 49128 1 0 0 0 0 49129 1 0 0 0 0 49130 1 0 0 0 0 50131 1 0 0 0 0 50132 1 0 0 0 0 50133 1 0 0 0 0 51134 1 0 0 0 0 54135 1 6 0 0 0 55136 1 0 0 0 0 55137 1 0 0 0 0 57138 1 0 0 0 0 58139 1 0 0 0 0 59140 1 0 0 0 0 60141 1 0 0 0 0 61142 1 0 0 0 0 62143 1 0 0 0 0 M END 3D MOL for NP0011814 (Surugamide B)RDKit 3D 143144 0 0 0 0 0 0 0 0999 V2000 2.6099 6.2852 -1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1393 6.2926 -0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5994 5.0375 -0.2499 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1470 4.6911 1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4802 3.8770 -1.2293 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7219 3.5082 -1.8418 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7524 2.7065 -1.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9108 3.2340 -1.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7177 1.2383 -1.0456 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7262 1.0710 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4359 1.9066 1.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4846 1.6762 2.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2045 2.5175 3.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2662 2.2309 4.5663 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2212 0.4966 -2.1869 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0741 -0.8358 -2.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4109 -1.0200 -3.6675 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5874 -2.0642 -1.8828 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0584 -2.1621 -1.9246 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8583 -1.0631 -1.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4510 -2.1566 -3.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8731 -2.3955 -0.6883 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0310 -3.1368 0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1382 -2.3802 1.5310 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1220 -4.5310 0.8649 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3670 -5.6540 -0.0045 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6666 -5.6196 -0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4056 -7.0138 0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1546 -7.4715 1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0858 -4.7553 1.8653 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6997 -4.7200 1.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0741 -5.2943 2.7348 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2030 -4.1625 0.7225 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0538 -4.6001 -0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5777 -4.5559 1.0107 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7676 -4.1348 0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5478 -5.0845 0.0311 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2498 -2.7540 0.2258 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3396 -2.6738 -0.8155 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7778 -3.2038 -2.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6187 -3.3301 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2626 -2.7856 0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2097 -1.8426 -0.2443 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9691 -0.5294 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7849 -0.2743 0.5730 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9560 0.5691 0.3008 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0210 0.4271 1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6352 0.2856 2.7414 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8803 1.4708 3.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9439 0.1462 3.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3010 1.8434 0.4338 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6225 3.0342 -0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8515 4.0770 0.4557 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7190 3.1930 -1.7179 C 0 0 1 0 0 0 0 0 0 0 0 0 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H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4517 3.3477 0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6589 5.2566 1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7808 7.4081 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7128 7.6858 -2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5022 5.8208 -3.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 5.2281 -2.3424 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 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 18 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 25 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 38 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 48 50 1 0 46 51 1 0 51 52 1 0 52 53 2 0 52 54 1 0 54 55 1 0 55 56 1 0 56 57 2 0 57 58 1 0 58 59 2 0 59 60 1 0 60 61 2 0 54 62 1 0 62 63 1 0 63 64 2 0 63 5 1 0 61 56 1 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 0 2 69 1 0 3 70 1 1 4 71 1 0 4 72 1 0 4 73 1 0 5 74 1 1 6 75 1 0 9 76 1 1 10 77 1 0 10 78 1 0 11 79 1 0 11 80 1 0 12 81 1 0 12 82 1 0 13 83 1 0 13 84 1 0 14 85 1 0 14 86 1 0 15 87 1 0 18 88 1 6 19 89 1 1 20 90 1 0 20 91 1 0 20 92 1 0 21 93 1 0 21 94 1 0 21 95 1 0 22 96 1 0 25 97 1 1 26 98 1 6 27 99 1 0 27100 1 0 27101 1 0 28102 1 0 28103 1 0 29104 1 0 29105 1 0 29106 1 0 30107 1 0 33108 1 6 34109 1 0 34110 1 0 34111 1 0 35112 1 0 38113 1 1 39114 1 6 40115 1 0 40116 1 0 40117 1 0 41118 1 0 41119 1 0 42120 1 0 42121 1 0 42122 1 0 43123 1 0 46124 1 6 47125 1 0 47126 1 0 48127 1 6 49128 1 0 49129 1 0 49130 1 0 50131 1 0 50132 1 0 50133 1 0 51134 1 0 54135 1 6 55136 1 0 55137 1 0 57138 1 0 58139 1 0 59140 1 0 60141 1 0 61142 1 0 62143 1 0 M END 3D SDF for NP0011814 (Surugamide B)Mrv1652307012121563D 143144 0 0 0 0 999 V2000 2.6099 6.2852 -1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1393 6.2926 -0.8824 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5994 5.0375 -0.2499 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1470 4.6911 1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4802 3.8770 -1.2293 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7219 3.5082 -1.8418 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7524 2.7065 -1.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9108 3.2340 -1.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7177 1.2383 -1.0456 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7262 1.0710 0.0682 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4359 1.9066 1.2914 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4846 1.6762 2.3672 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2045 2.5175 3.5932 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2662 2.2309 4.5663 N 0 0 2 0 0 0 0 0 0 0 0 0 3.2212 0.4966 -2.1869 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0741 -0.8358 -2.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4109 -1.0200 -3.6675 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5874 -2.0642 -1.8828 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0584 -2.1621 -1.9246 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8583 -1.0631 -1.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4510 -2.1566 -3.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8731 -2.3955 -0.6883 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0310 -3.1368 0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1382 -2.3802 1.5310 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1220 -4.5310 0.8649 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3670 -5.6540 -0.0045 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6666 -5.6196 -0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4056 -7.0138 0.6425 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1546 -7.4715 1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0858 -4.7553 1.8653 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6997 -4.7200 1.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0741 -5.2943 2.7348 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2030 -4.1625 0.7225 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0538 -4.6001 -0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5777 -4.5559 1.0107 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7676 -4.1348 0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5478 -5.0845 0.0311 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2498 -2.7540 0.2258 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3396 -2.6738 -0.8155 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7778 -3.2038 -2.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6187 -3.3301 -0.4380 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2626 -2.7856 0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2097 -1.8426 -0.2443 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9691 -0.5294 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7849 -0.2743 0.5730 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9560 0.5691 0.3008 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0210 0.4271 1.3030 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6352 0.2856 2.7414 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8803 1.4708 3.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9439 0.1462 3.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3010 1.8434 0.4338 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6225 3.0342 -0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8515 4.0770 0.4557 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7190 3.1930 -1.7179 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1578 3.3089 -2.1152 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8667 4.4585 -1.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4861 4.3068 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1605 5.3555 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2623 6.5836 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6376 6.7210 -1.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9571 5.6835 -2.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8978 4.3138 -2.1242 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 4.3410 -2.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0116 4.7895 -3.3392 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9598 7.3547 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1974 5.7337 -0.3585 H 0 0 0 0 0 0 0 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1 0 0 0 0 12 81 1 0 0 0 0 12 82 1 0 0 0 0 13 83 1 0 0 0 0 13 84 1 0 0 0 0 14 85 1 0 0 0 0 14 86 1 0 0 0 0 15 87 1 0 0 0 0 18 88 1 6 0 0 0 19 89 1 1 0 0 0 20 90 1 0 0 0 0 20 91 1 0 0 0 0 20 92 1 0 0 0 0 21 93 1 0 0 0 0 21 94 1 0 0 0 0 21 95 1 0 0 0 0 22 96 1 0 0 0 0 25 97 1 1 0 0 0 26 98 1 6 0 0 0 27 99 1 0 0 0 0 27100 1 0 0 0 0 27101 1 0 0 0 0 28102 1 0 0 0 0 28103 1 0 0 0 0 29104 1 0 0 0 0 29105 1 0 0 0 0 29106 1 0 0 0 0 30107 1 0 0 0 0 33108 1 6 0 0 0 34109 1 0 0 0 0 34110 1 0 0 0 0 34111 1 0 0 0 0 35112 1 0 0 0 0 38113 1 1 0 0 0 39114 1 6 0 0 0 40115 1 0 0 0 0 40116 1 0 0 0 0 40117 1 0 0 0 0 41118 1 0 0 0 0 41119 1 0 0 0 0 42120 1 0 0 0 0 42121 1 0 0 0 0 42122 1 0 0 0 0 43123 1 0 0 0 0 46124 1 6 0 0 0 47125 1 0 0 0 0 47126 1 0 0 0 0 48127 1 6 0 0 0 49128 1 0 0 0 0 49129 1 0 0 0 0 49130 1 0 0 0 0 50131 1 0 0 0 0 50132 1 0 0 0 0 50133 1 0 0 0 0 51134 1 0 0 0 0 54135 1 6 0 0 0 55136 1 0 0 0 0 55137 1 0 0 0 0 57138 1 0 0 0 0 58139 1 0 0 0 0 59140 1 0 0 0 0 60141 1 0 0 0 0 61142 1 0 0 0 0 62143 1 0 0 0 0 M END > <DATABASE_ID> NP0011814 > <DATABASE_NAME> NP-MRD > <SMILES> [H]N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)[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])([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])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C47H79N9O8/c1-12-28(8)37-45(62)49-31(11)40(57)54-39(30(10)14-3)47(64)53-36(27(6)7)44(61)50-33(22-18-19-23-48)41(58)55-38(29(9)13-2)46(63)52-35(25-32-20-16-15-17-21-32)42(59)51-34(24-26(4)5)43(60)56-37/h15-17,20-21,26-31,33-39H,12-14,18-19,22-25,48H2,1-11H3,(H,49,62)(H,50,61)(H,51,59)(H,52,63)(H,53,64)(H,54,57)(H,55,58)(H,56,60)/t28-,29-,30-,31+,33-,34+,35+,36+,37-,38-,39-/m0/s1 > <INCHI_KEY> IEWHPTFFMRBBPQ-NPSZZZSPSA-N > <FORMULA> C47H79N9O8 > <MOLECULAR_WEIGHT> 898.204 > <EXACT_MASS> 897.60516054 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 143 > <JCHEM_AVERAGE_POLARIZABILITY> 99.97665466829523 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 9 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3S,6R,9S,12R,15S,18R,21R,24S)-3-(4-aminobutyl)-21-benzyl-9,15,24-tris[(2S)-butan-2-yl]-12-methyl-18-(2-methylpropyl)-6-(propan-2-yl)-1,4,7,10,13,16,19,22-octaazacyclotetracosan-2,5,8,11,14,17,20,23-octone > <ALOGPS_LOGP> 3.07 > <JCHEM_LOGP> 3.3700707373333345 > <ALOGPS_LOGS> -4.66 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 12.004630177989721 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.627937658641626 > <JCHEM_PKA_STRONGEST_BASIC> 10.186051303529663 > <JCHEM_POLAR_SURFACE_AREA> 258.82 > <JCHEM_REFRACTIVITY> 243.76940000000013 > <JCHEM_ROTATABLE_BOND_COUNT> 15 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.97e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (3S,6R,9S,12R,15S,18R,21R,24S)-3-(4-aminobutyl)-21-benzyl-9,15,24-tris[(2S)-butan-2-yl]-6-isopropyl-12-methyl-18-(2-methylpropyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosan-2,5,8,11,14,17,20,23-octone > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0011814 (Surugamide B)RDKit 3D 143144 0 0 0 0 0 0 0 0999 V2000 2.6099 6.2852 -1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1393 6.2926 -0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5994 5.0375 -0.2499 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1470 4.6911 1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4802 3.8770 -1.2293 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7219 3.5082 -1.8418 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7524 2.7065 -1.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9108 3.2340 -1.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7177 1.2383 -1.0456 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7262 1.0710 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4359 1.9066 1.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4846 1.6762 2.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2045 2.5175 3.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2662 2.2309 4.5663 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2212 0.4966 -2.1869 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0741 -0.8358 -2.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4109 -1.0200 -3.6675 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5874 -2.0642 -1.8828 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0584 -2.1621 -1.9246 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8583 -1.0631 -1.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4510 -2.1566 -3.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8731 -2.3955 -0.6883 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0310 -3.1368 0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1382 -2.3802 1.5310 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1220 -4.5310 0.8649 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3670 -5.6540 -0.0045 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6666 -5.6196 -0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4056 -7.0138 0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1546 -7.4715 1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0858 -4.7553 1.8653 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6997 -4.7200 1.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0741 -5.2943 2.7348 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2030 -4.1625 0.7225 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0538 -4.6001 -0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5777 -4.5559 1.0107 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7676 -4.1348 0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5478 -5.0845 0.0311 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2498 -2.7540 0.2258 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3396 -2.6738 -0.8155 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7778 -3.2038 -2.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6187 -3.3301 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2626 -2.7856 0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2097 -1.8426 -0.2443 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9691 -0.5294 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7849 -0.2743 0.5730 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9560 0.5691 0.3008 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0210 0.4271 1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6352 0.2856 2.7414 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8803 1.4708 3.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9439 0.1462 3.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3010 1.8434 0.4338 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6225 3.0342 -0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8515 4.0770 0.4557 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7190 3.1930 -1.7179 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1578 3.3089 -2.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8667 4.4585 -1.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4861 4.3068 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1605 5.3555 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2623 6.5836 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6376 6.7210 -1.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9571 5.6835 -2.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8978 4.3138 -2.1242 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 4.3410 -2.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0116 4.7895 -3.3392 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9598 7.3547 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1974 5.7337 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9129 5.9932 -2.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8837 7.1261 -0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5880 6.4871 -1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4983 5.3022 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1835 5.0372 1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0489 3.5927 1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5399 5.1519 1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0178 3.0439 -0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8690 3.9472 -2.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7157 0.9493 -0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7862 0.0013 0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7508 1.3725 -0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4655 1.5954 1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3889 2.9759 1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4998 2.0052 2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4917 0.6065 2.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3668 3.5809 3.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2132 2.3315 4.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3888 3.0174 5.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1607 1.9918 4.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8140 1.1299 -2.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2462 -2.9346 -2.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4252 -3.1161 -1.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9362 -1.2659 -1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6171 -0.1329 -1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8703 -0.9918 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6414 -2.7186 -3.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4321 -1.1255 -3.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3827 -2.7004 -3.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8988 -1.8670 -0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1230 -4.4795 1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 -5.7456 -0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0295 -6.6564 -0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -5.0725 -0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5182 -5.2831 -1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6447 -7.7849 -0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2423 -7.0641 1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2338 -7.2399 0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0308 -7.1645 2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1471 -8.6266 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4785 -4.9632 2.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2139 -3.0510 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7737 -4.0378 -1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9153 -4.5066 -1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 -5.7127 -0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6398 -5.2924 1.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6420 -2.4364 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4991 -1.5509 -0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1269 -4.0728 -2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1842 -2.3989 -2.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6146 -3.4597 -2.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5671 -4.4065 -0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3579 -3.0285 -1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0913 -3.4912 1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6550 -1.7845 0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6088 -2.7314 1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6042 -2.2685 -1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5033 0.6606 -0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7838 -0.3477 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6477 1.3847 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0994 -0.6731 2.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0794 2.3968 2.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7905 1.3284 3.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2918 1.7181 4.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7103 0.1493 4.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3983 -0.8000 3.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6183 0.9692 3.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4768 1.8880 1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3603 2.2408 -2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2656 3.2986 -3.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7474 2.4018 -1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4517 3.3477 0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6589 5.2566 1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7808 7.4081 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7128 7.6858 -2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5022 5.8208 -3.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 5.2281 -2.3424 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 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 18 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 25 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 38 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 48 50 1 0 46 51 1 0 51 52 1 0 52 53 2 0 52 54 1 0 54 55 1 0 55 56 1 0 56 57 2 0 57 58 1 0 58 59 2 0 59 60 1 0 60 61 2 0 54 62 1 0 62 63 1 0 63 64 2 0 63 5 1 0 61 56 1 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 0 2 69 1 0 3 70 1 1 4 71 1 0 4 72 1 0 4 73 1 0 5 74 1 1 6 75 1 0 9 76 1 1 10 77 1 0 10 78 1 0 11 79 1 0 11 80 1 0 12 81 1 0 12 82 1 0 13 83 1 0 13 84 1 0 14 85 1 0 14 86 1 0 15 87 1 0 18 88 1 6 19 89 1 1 20 90 1 0 20 91 1 0 20 92 1 0 21 93 1 0 21 94 1 0 21 95 1 0 22 96 1 0 25 97 1 1 26 98 1 6 27 99 1 0 27100 1 0 27101 1 0 28102 1 0 28103 1 0 29104 1 0 29105 1 0 29106 1 0 30107 1 0 33108 1 6 34109 1 0 34110 1 0 34111 1 0 35112 1 0 38113 1 1 39114 1 6 40115 1 0 40116 1 0 40117 1 0 41118 1 0 41119 1 0 42120 1 0 42121 1 0 42122 1 0 43123 1 0 46124 1 6 47125 1 0 47126 1 0 48127 1 6 49128 1 0 49129 1 0 49130 1 0 50131 1 0 50132 1 0 50133 1 0 51134 1 0 54135 1 6 55136 1 0 55137 1 0 57138 1 0 58139 1 0 59140 1 0 60141 1 0 61142 1 0 62143 1 0 M END PDB for NP0011814 (Surugamide 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 2.610 6.285 -1.115 0.00 0.00 C+0 HETATM 2 C UNK 0 1.139 6.293 -0.882 0.00 0.00 C+0 HETATM 3 C UNK 0 0.599 5.037 -0.250 0.00 0.00 C+0 HETATM 4 C UNK 0 1.147 4.691 1.076 0.00 0.00 C+0 HETATM 5 C UNK 0 0.480 3.877 -1.229 0.00 0.00 C+0 HETATM 6 N UNK 0 1.722 3.508 -1.842 0.00 0.00 N+0 HETATM 7 C UNK 0 2.752 2.707 -1.399 0.00 0.00 C+0 HETATM 8 O UNK 0 3.911 3.234 -1.257 0.00 0.00 O+0 HETATM 9 C UNK 0 2.718 1.238 -1.046 0.00 0.00 C+0 HETATM 10 C UNK 0 3.726 1.071 0.068 0.00 0.00 C+0 HETATM 11 C UNK 0 3.436 1.907 1.291 0.00 0.00 C+0 HETATM 12 C UNK 0 4.485 1.676 2.367 0.00 0.00 C+0 HETATM 13 C UNK 0 4.205 2.518 3.593 0.00 0.00 C+0 HETATM 14 N UNK 0 5.266 2.231 4.566 0.00 0.00 N+0 HETATM 15 N UNK 0 3.221 0.497 -2.187 0.00 0.00 N+0 HETATM 16 C UNK 0 3.074 -0.836 -2.573 0.00 0.00 C+0 HETATM 17 O UNK 0 2.411 -1.020 -3.668 0.00 0.00 O+0 HETATM 18 C UNK 0 3.587 -2.064 -1.883 0.00 0.00 C+0 HETATM 19 C UNK 0 5.058 -2.162 -1.925 0.00 0.00 C+0 HETATM 20 C UNK 0 5.858 -1.063 -1.323 0.00 0.00 C+0 HETATM 21 C UNK 0 5.451 -2.157 -3.428 0.00 0.00 C+0 HETATM 22 N UNK 0 2.873 -2.396 -0.688 0.00 0.00 N+0 HETATM 23 C UNK 0 3.031 -3.137 0.436 0.00 0.00 C+0 HETATM 24 O UNK 0 3.138 -2.380 1.531 0.00 0.00 O+0 HETATM 25 C UNK 0 3.122 -4.531 0.865 0.00 0.00 C+0 HETATM 26 C UNK 0 3.367 -5.654 -0.005 0.00 0.00 C+0 HETATM 27 C UNK 0 4.667 -5.620 -0.800 0.00 0.00 C+0 HETATM 28 C UNK 0 3.406 -7.014 0.643 0.00 0.00 C+0 HETATM 29 C UNK 0 2.155 -7.471 1.295 0.00 0.00 C+0 HETATM 30 N UNK 0 2.086 -4.755 1.865 0.00 0.00 N+0 HETATM 31 C UNK 0 0.700 -4.720 1.745 0.00 0.00 C+0 HETATM 32 O UNK 0 0.074 -5.294 2.735 0.00 0.00 O+0 HETATM 33 C UNK 0 -0.203 -4.162 0.723 0.00 0.00 C+0 HETATM 34 C UNK 0 0.054 -4.600 -0.679 0.00 0.00 C+0 HETATM 35 N UNK 0 -1.578 -4.556 1.011 0.00 0.00 N+0 HETATM 36 C UNK 0 -2.768 -4.135 0.433 0.00 0.00 C+0 HETATM 37 O UNK 0 -3.548 -5.085 0.031 0.00 0.00 O+0 HETATM 38 C UNK 0 -3.250 -2.754 0.226 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.340 -2.674 -0.816 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.778 -3.204 -2.125 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.619 -3.330 -0.438 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.263 -2.786 0.813 0.00 0.00 C+0 HETATM 43 N UNK 0 -2.210 -1.843 -0.244 0.00 0.00 N+0 HETATM 44 C UNK 0 -1.969 -0.529 0.210 0.00 0.00 C+0 HETATM 45 O UNK 0 -0.785 -0.274 0.573 0.00 0.00 O+0 HETATM 46 C UNK 0 -2.956 0.569 0.301 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.021 0.427 1.303 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.635 0.286 2.741 0.00 0.00 C+0 HETATM 49 C UNK 0 -2.880 1.471 3.281 0.00 0.00 C+0 HETATM 50 C UNK 0 -4.944 0.146 3.543 0.00 0.00 C+0 HETATM 51 N UNK 0 -2.301 1.843 0.434 0.00 0.00 N+0 HETATM 52 C UNK 0 -2.623 3.034 -0.247 0.00 0.00 C+0 HETATM 53 O UNK 0 -2.852 4.077 0.456 0.00 0.00 O+0 HETATM 54 C UNK 0 -2.719 3.193 -1.718 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.158 3.309 -2.115 0.00 0.00 C+0 HETATM 56 C UNK 0 -4.867 4.458 -1.516 0.00 0.00 C+0 HETATM 57 C UNK 0 -5.486 4.307 -0.282 0.00 0.00 C+0 HETATM 58 C UNK 0 -6.160 5.356 0.288 0.00 0.00 C+0 HETATM 59 C UNK 0 -6.262 6.584 -0.307 0.00 0.00 C+0 HETATM 60 C UNK 0 -5.638 6.721 -1.543 0.00 0.00 C+0 HETATM 61 C UNK 0 -4.957 5.684 -2.132 0.00 0.00 C+0 HETATM 62 N UNK 0 -1.898 4.314 -2.124 0.00 0.00 N+0 HETATM 63 C UNK 0 -0.510 4.341 -2.263 0.00 0.00 C+0 HETATM 64 O UNK 0 0.012 4.790 -3.339 0.00 0.00 O+0 HETATM 65 H UNK 0 2.960 7.355 -1.005 0.00 0.00 H+0 HETATM 66 H UNK 0 3.197 5.734 -0.359 0.00 0.00 H+0 HETATM 67 H UNK 0 2.913 5.993 -2.140 0.00 0.00 H+0 HETATM 68 H UNK 0 0.884 7.126 -0.168 0.00 0.00 H+0 HETATM 69 H UNK 0 0.588 6.487 -1.803 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.498 5.302 -0.062 0.00 0.00 H+0 HETATM 71 H UNK 0 2.184 5.037 1.260 0.00 0.00 H+0 HETATM 72 H UNK 0 1.049 3.593 1.213 0.00 0.00 H+0 HETATM 73 H UNK 0 0.540 5.152 1.881 0.00 0.00 H+0 HETATM 74 H UNK 0 0.018 3.044 -0.652 0.00 0.00 H+0 HETATM 75 H UNK 0 1.869 3.947 -2.823 0.00 0.00 H+0 HETATM 76 H UNK 0 1.716 0.949 -0.706 0.00 0.00 H+0 HETATM 77 H UNK 0 3.786 0.001 0.346 0.00 0.00 H+0 HETATM 78 H UNK 0 4.751 1.373 -0.259 0.00 0.00 H+0 HETATM 79 H UNK 0 2.466 1.595 1.701 0.00 0.00 H+0 HETATM 80 H UNK 0 3.389 2.976 1.046 0.00 0.00 H+0 HETATM 81 H UNK 0 5.500 2.005 2.006 0.00 0.00 H+0 HETATM 82 H UNK 0 4.492 0.607 2.632 0.00 0.00 H+0 HETATM 83 H UNK 0 4.367 3.581 3.283 0.00 0.00 H+0 HETATM 84 H UNK 0 3.213 2.332 4.032 0.00 0.00 H+0 HETATM 85 H UNK 0 5.389 3.017 5.243 0.00 0.00 H+0 HETATM 86 H UNK 0 6.161 1.992 4.077 0.00 0.00 H+0 HETATM 87 H UNK 0 3.814 1.130 -2.848 0.00 0.00 H+0 HETATM 88 H UNK 0 3.246 -2.935 -2.581 0.00 0.00 H+0 HETATM 89 H UNK 0 5.425 -3.116 -1.547 0.00 0.00 H+0 HETATM 90 H UNK 0 6.936 -1.266 -1.611 0.00 0.00 H+0 HETATM 91 H UNK 0 5.617 -0.133 -1.874 0.00 0.00 H+0 HETATM 92 H UNK 0 5.870 -0.992 -0.239 0.00 0.00 H+0 HETATM 93 H UNK 0 4.641 -2.719 -3.964 0.00 0.00 H+0 HETATM 94 H UNK 0 5.432 -1.125 -3.823 0.00 0.00 H+0 HETATM 95 H UNK 0 6.383 -2.700 -3.575 0.00 0.00 H+0 HETATM 96 H UNK 0 1.899 -1.867 -0.730 0.00 0.00 H+0 HETATM 97 H UNK 0 4.123 -4.479 1.485 0.00 0.00 H+0 HETATM 98 H UNK 0 2.601 -5.746 -0.801 0.00 0.00 H+0 HETATM 99 H UNK 0 5.029 -6.656 -0.879 0.00 0.00 H+0 HETATM 100 H UNK 0 5.386 -5.072 -0.196 0.00 0.00 H+0 HETATM 101 H UNK 0 4.518 -5.283 -1.831 0.00 0.00 H+0 HETATM 102 H UNK 0 3.645 -7.785 -0.166 0.00 0.00 H+0 HETATM 103 H UNK 0 4.242 -7.064 1.407 0.00 0.00 H+0 HETATM 104 H UNK 0 1.234 -7.240 0.735 0.00 0.00 H+0 HETATM 105 H UNK 0 2.031 -7.165 2.344 0.00 0.00 H+0 HETATM 106 H UNK 0 2.147 -8.627 1.344 0.00 0.00 H+0 HETATM 107 H UNK 0 2.478 -4.963 2.867 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.214 -3.051 0.732 0.00 0.00 H+0 HETATM 109 H UNK 0 0.774 -4.038 -1.258 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.915 -4.507 -1.265 0.00 0.00 H+0 HETATM 111 H UNK 0 0.229 -5.713 -0.716 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.640 -5.292 1.798 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.642 -2.436 1.229 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.499 -1.551 -0.964 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.127 -4.073 -2.016 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.184 -2.399 -2.612 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.615 -3.460 -2.809 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.567 -4.407 -0.513 0.00 0.00 H+0 HETATM 119 H UNK 0 -6.358 -3.029 -1.268 0.00 0.00 H+0 HETATM 120 H UNK 0 -7.091 -3.491 1.067 0.00 0.00 H+0 HETATM 121 H UNK 0 -6.655 -1.785 0.595 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.609 -2.731 1.682 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.604 -2.268 -1.018 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.503 0.661 -0.706 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.784 -0.348 1.074 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.648 1.385 1.279 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.099 -0.673 2.945 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.079 2.397 2.710 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.791 1.328 3.341 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.292 1.718 4.315 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.710 0.149 4.606 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.398 -0.800 3.171 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.618 0.969 3.225 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.477 1.888 1.109 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.360 2.241 -2.205 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.266 3.299 -3.233 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.747 2.402 -1.791 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.452 3.348 0.243 0.00 0.00 H+0 HETATM 139 H UNK 0 -6.659 5.257 1.265 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.781 7.408 0.121 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.713 7.686 -2.020 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.502 5.821 -3.087 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.399 5.228 -2.342 0.00 0.00 H+0 CONECT 1 2 65 66 67 CONECT 2 1 3 68 69 CONECT 3 2 4 5 70 CONECT 4 3 71 72 73 CONECT 5 3 6 63 74 CONECT 6 5 7 75 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 15 76 CONECT 10 9 11 77 78 CONECT 11 10 12 79 80 CONECT 12 11 13 81 82 CONECT 13 12 14 83 84 CONECT 14 13 85 86 CONECT 15 9 16 87 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 22 88 CONECT 19 18 20 21 89 CONECT 20 19 90 91 92 CONECT 21 19 93 94 95 CONECT 22 18 23 96 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 30 97 CONECT 26 25 27 28 98 CONECT 27 26 99 100 101 CONECT 28 26 29 102 103 CONECT 29 28 104 105 106 CONECT 30 25 31 107 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 35 108 CONECT 34 33 109 110 111 CONECT 35 33 36 112 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 43 113 CONECT 39 38 40 41 114 CONECT 40 39 115 116 117 CONECT 41 39 42 118 119 CONECT 42 41 120 121 122 CONECT 43 38 44 123 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 51 124 CONECT 47 46 48 125 126 CONECT 48 47 49 50 127 CONECT 49 48 128 129 130 CONECT 50 48 131 132 133 CONECT 51 46 52 134 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 62 135 CONECT 55 54 56 136 137 CONECT 56 55 57 61 CONECT 57 56 58 138 CONECT 58 57 59 139 CONECT 59 58 60 140 CONECT 60 59 61 141 CONECT 61 60 56 142 CONECT 62 54 63 143 CONECT 63 62 64 5 CONECT 64 63 CONECT 65 1 CONECT 66 1 CONECT 67 1 CONECT 68 2 CONECT 69 2 CONECT 70 3 CONECT 71 4 CONECT 72 4 CONECT 73 4 CONECT 74 5 CONECT 75 6 CONECT 76 9 CONECT 77 10 CONECT 78 10 CONECT 79 11 CONECT 80 11 CONECT 81 12 CONECT 82 12 CONECT 83 13 CONECT 84 13 CONECT 85 14 CONECT 86 14 CONECT 87 15 CONECT 88 18 CONECT 89 19 CONECT 90 20 CONECT 91 20 CONECT 92 20 CONECT 93 21 CONECT 94 21 CONECT 95 21 CONECT 96 22 CONECT 97 25 CONECT 98 26 CONECT 99 27 CONECT 100 27 CONECT 101 27 CONECT 102 28 CONECT 103 28 CONECT 104 29 CONECT 105 29 CONECT 106 29 CONECT 107 30 CONECT 108 33 CONECT 109 34 CONECT 110 34 CONECT 111 34 CONECT 112 35 CONECT 113 38 CONECT 114 39 CONECT 115 40 CONECT 116 40 CONECT 117 40 CONECT 118 41 CONECT 119 41 CONECT 120 42 CONECT 121 42 CONECT 122 42 CONECT 123 43 CONECT 124 46 CONECT 125 47 CONECT 126 47 CONECT 127 48 CONECT 128 49 CONECT 129 49 CONECT 130 49 CONECT 131 50 CONECT 132 50 CONECT 133 50 CONECT 134 51 CONECT 135 54 CONECT 136 55 CONECT 137 55 CONECT 138 57 CONECT 139 58 CONECT 140 59 CONECT 141 60 CONECT 142 61 CONECT 143 62 MASTER 0 0 0 0 0 0 0 0 143 0 288 0 END SMILES for NP0011814 (Surugamide B)[H]N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)[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])([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])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0011814 (Surugamide B)InChI=1S/C47H79N9O8/c1-12-28(8)37-45(62)49-31(11)40(57)54-39(30(10)14-3)47(64)53-36(27(6)7)44(61)50-33(22-18-19-23-48)41(58)55-38(29(9)13-2)46(63)52-35(25-32-20-16-15-17-21-32)42(59)51-34(24-26(4)5)43(60)56-37/h15-17,20-21,26-31,33-39H,12-14,18-19,22-25,48H2,1-11H3,(H,49,62)(H,50,61)(H,51,59)(H,52,63)(H,53,64)(H,54,57)(H,55,58)(H,56,60)/t28-,29-,30-,31+,33-,34+,35+,36+,37-,38-,39-/m0/s1 3D Structure for NP0011814 (Surugamide B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C47H79N9O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 898.2040 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 897.60516 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3S,6R,9S,12R,15S,18R,21R,24S)-3-(4-aminobutyl)-21-benzyl-9,15,24-tris[(2S)-butan-2-yl]-12-methyl-18-(2-methylpropyl)-6-(propan-2-yl)-1,4,7,10,13,16,19,22-octaazacyclotetracosan-2,5,8,11,14,17,20,23-octone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3S,6R,9S,12R,15S,18R,21R,24S)-3-(4-aminobutyl)-21-benzyl-9,15,24-tris[(2S)-butan-2-yl]-6-isopropyl-12-methyl-18-(2-methylpropyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosan-2,5,8,11,14,17,20,23-octone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](NC1=O)C(C)C)[C@@H](C)CC)[C@@H](C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C47H79N9O8/c1-12-28(8)37-45(62)49-31(11)40(57)54-39(30(10)14-3)47(64)53-36(27(6)7)44(61)50-33(22-18-19-23-48)41(58)55-38(29(9)13-2)46(63)52-35(25-32-20-16-15-17-21-32)42(59)51-34(24-26(4)5)43(60)56-37/h15-17,20-21,26-31,33-39H,12-14,18-19,22-25,48H2,1-11H3,(H,49,62)(H,50,61)(H,51,59)(H,52,63)(H,53,64)(H,54,57)(H,55,58)(H,56,60)/t28-,29-,30-,31+,33-,34+,35+,36+,37-,38-,39-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | IEWHPTFFMRBBPQ-NPSZZZSPSA-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 | NPA008101 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 30770946 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 71764190 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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