Showing NP-Card for Isocomplestatin (NP0003767)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:55:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:47:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003767 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Isocomplestatin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Chloropeptin II is also known as complestatin. Chloropeptin II is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Isocomplestatin is found in Streptomyces, Streptomyces lavendulae, Streptomyces lividans and Streptomyces sp.. Isocomplestatin was first documented in 1997 (PMID: 9066767). Based on a literature review a small amount of articles have been published on chloropeptin II (PMID: 11473415) (PMID: 21991993) (PMID: 20469945) (PMID: 20148426). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003767 (Isocomplestatin)Mrv1652307012117483D 134143 0 0 0 0 999 V2000 6.3198 -2.2444 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4480 -1.2127 -0.5828 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3401 -1.5723 -1.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 -2.4181 -2.3378 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9348 -1.0642 -1.2697 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6631 0.1069 -2.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5051 0.4662 -3.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3207 1.7202 -3.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3071 2.2791 -5.1366 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3796 2.6049 -3.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1584 3.8600 -3.8578 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5301 2.2600 -2.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2976 3.3430 -1.6329 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7584 1.0187 -1.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9403 -2.1162 -1.3585 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2086 -2.8621 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6484 -4.1679 -0.5603 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1142 -2.6897 0.4854 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1466 -2.5145 -0.3305 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4377 -2.7230 -0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0671 -1.3794 -0.0128 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7039 -3.5607 -0.1821 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0907 -4.0357 1.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7715 -5.1916 1.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2636 -5.3982 2.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0588 -6.8917 3.2616 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1490 -4.4822 3.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5636 -4.3843 5.1987 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4287 -3.3038 3.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0880 -2.2028 4.8669 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9747 -3.1313 2.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7027 -2.6085 -0.7816 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8145 -1.7998 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4178 -0.5527 -1.0247 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0397 -1.5656 0.1545 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3511 -1.8002 -0.3684 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3863 -1.0482 -1.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4387 -0.6645 -2.2665 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8363 -0.9788 -2.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6310 -1.8576 -1.9933 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3251 0.4030 -2.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5976 0.6618 -2.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1327 1.9431 -2.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8219 2.3463 -2.9484 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -11.2239 2.9703 -2.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7777 4.3085 -2.6105 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9180 2.7744 -2.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8279 4.1544 -2.1213 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.4291 1.4728 -2.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3947 0.0036 0.3922 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2727 0.9604 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9012 1.9590 -0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6931 2.4325 -0.2892 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2223 1.7343 0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9040 1.7708 1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5671 0.8719 2.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6416 0.0960 2.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9379 0.0281 2.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2078 0.8717 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1603 0.2597 2.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9344 -0.9567 1.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2030 -1.5634 1.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3495 -0.9231 2.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2762 0.2191 2.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0335 0.8006 3.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2048 1.9671 3.8358 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1682 1.1291 3.3656 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3163 1.6294 2.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5370 1.6659 3.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7267 2.1217 2.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1517 2.3626 1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1793 2.4305 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9638 1.9729 1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9987 0.4717 1.0713 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7582 0.1773 -0.1462 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1926 0.3755 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9891 -0.6447 -0.0922 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7701 1.5969 0.3538 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1190 1.9837 0.6641 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5451 0.8092 1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6836 0.5126 2.4209 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7703 0.3090 1.3998 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0988 2.0094 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8705 1.7306 -1.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8980 1.7864 -2.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1844 2.1376 -2.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2349 2.2211 -3.1237 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3702 2.4067 -0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4057 2.3574 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7024 -3.2055 -0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1635 -2.5450 -0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5827 -2.0857 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8559 -0.7033 -0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2051 -0.2348 -3.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5153 4.5427 -3.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0628 0.7354 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7722 -2.3556 -2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 -3.6891 0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8556 -1.9960 -1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6907 -4.3879 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8754 -5.9246 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4690 -5.4709 5.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4547 -2.2173 2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3996 -2.5053 -1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0688 -1.9518 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1375 -2.2408 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3821 -0.1095 -2.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7289 4.4611 -2.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4277 1.2644 -2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8066 -0.0706 1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1842 0.3008 -0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6291 2.2672 -1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0966 3.1925 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2881 2.6103 0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7024 -0.6039 3.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5343 -0.7133 2.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8813 -1.6570 1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3856 -1.4584 1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2318 2.2850 3.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8361 1.4897 4.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6646 2.3000 2.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8997 2.7698 -0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0965 2.0702 0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5096 0.1167 1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9915 0.3601 1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4273 0.8203 -0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0922 2.4262 0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1227 2.8516 1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9198 -0.7299 1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8659 1.4420 -2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7253 1.5732 -3.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8251 1.4007 -3.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3882 2.6498 -0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6095 2.5719 1.0583 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 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 5 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 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 22 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 2 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 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 2 0 0 0 0 35 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 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 56 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 64 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 71 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 76 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 2 0 0 0 0 80 82 1 0 0 0 0 79 83 1 0 0 0 0 83 84 2 0 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 86 87 1 0 0 0 0 86 88 1 0 0 0 0 88 89 2 0 0 0 0 75 2 1 0 0 0 0 89 83 1 0 0 0 0 14 6 1 0 0 0 0 62 18 1 0 0 0 0 73 68 1 0 0 0 0 31 23 1 0 0 0 0 49 41 1 0 0 0 0 59 51 1 0 0 0 0 65 60 1 0 0 0 0 59 54 1 0 0 0 0 1 90 1 0 0 0 0 1 91 1 0 0 0 0 1 92 1 0 0 0 0 5 93 1 1 0 0 0 7 94 1 0 0 0 0 11 95 1 0 0 0 0 14 96 1 0 0 0 0 15 97 1 0 0 0 0 18 98 1 1 0 0 0 19 99 1 0 0 0 0 22100 1 6 0 0 0 24101 1 0 0 0 0 28102 1 0 0 0 0 31103 1 0 0 0 0 32104 1 0 0 0 0 35105 1 1 0 0 0 36106 1 0 0 0 0 42107 1 0 0 0 0 46108 1 0 0 0 0 49109 1 0 0 0 0 50110 1 0 0 0 0 50111 1 0 0 0 0 52112 1 0 0 0 0 53113 1 0 0 0 0 55114 1 0 0 0 0 57115 1 0 0 0 0 58116 1 0 0 0 0 61117 1 0 0 0 0 63118 1 0 0 0 0 66119 1 0 0 0 0 69120 1 0 0 0 0 70121 1 0 0 0 0 72122 1 0 0 0 0 73123 1 0 0 0 0 74124 1 0 0 0 0 74125 1 0 0 0 0 75126 1 6 0 0 0 78127 1 0 0 0 0 79128 1 1 0 0 0 82129 1 0 0 0 0 84130 1 0 0 0 0 85131 1 0 0 0 0 87132 1 0 0 0 0 88133 1 0 0 0 0 89134 1 0 0 0 0 M END 3D MOL for NP0003767 (Isocomplestatin)RDKit 3D 134143 0 0 0 0 0 0 0 0999 V2000 6.3198 -2.2444 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4480 -1.2127 -0.5828 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3401 -1.5723 -1.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 -2.4181 -2.3378 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9348 -1.0642 -1.2697 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6631 0.1069 -2.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5051 0.4662 -3.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3207 1.7202 -3.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3071 2.2791 -5.1366 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3796 2.6049 -3.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1584 3.8600 -3.8578 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5301 2.2600 -2.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2976 3.3430 -1.6329 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7584 1.0187 -1.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9403 -2.1162 -1.3585 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2086 -2.8621 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6484 -4.1679 -0.5603 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1142 -2.6897 0.4854 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1466 -2.5145 -0.3305 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4377 -2.7230 -0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0671 -1.3794 -0.0128 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7039 -3.5607 -0.1821 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0907 -4.0357 1.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7715 -5.1916 1.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2636 -5.3982 2.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0588 -6.8917 3.2616 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1490 -4.4822 3.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5636 -4.3843 5.1987 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4287 -3.3038 3.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0880 -2.2028 4.8669 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9747 -3.1313 2.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7027 -2.6085 -0.7816 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8145 -1.7998 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4178 -0.5527 -1.0247 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0397 -1.5656 0.1545 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3511 -1.8002 -0.3684 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3863 -1.0482 -1.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4387 -0.6645 -2.2665 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8363 -0.9788 -2.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6310 -1.8576 -1.9933 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3251 0.4030 -2.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5976 0.6618 -2.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1327 1.9431 -2.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8219 2.3463 -2.9484 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -11.2239 2.9703 -2.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7777 4.3085 -2.6105 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9180 2.7744 -2.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8279 4.1544 -2.1213 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.4291 1.4728 -2.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3947 0.0036 0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2727 0.9604 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9012 1.9590 -0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6931 2.4325 -0.2892 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2223 1.7343 0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9040 1.7708 1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5671 0.8719 2.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6416 0.0960 2.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9379 0.0281 2.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2078 0.8717 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1603 0.2597 2.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9344 -0.9567 1.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2030 -1.5634 1.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3495 -0.9231 2.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2762 0.2191 2.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0335 0.8006 3.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2048 1.9671 3.8358 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1682 1.1291 3.3656 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3163 1.6294 2.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5370 1.6659 3.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7267 2.1217 2.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1517 2.3626 1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1793 2.4305 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9638 1.9729 1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9987 0.4717 1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7582 0.1773 -0.1462 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1926 0.3755 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9891 -0.6447 -0.0922 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7701 1.5969 0.3538 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1190 1.9837 0.6641 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5451 0.8092 1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6836 0.5126 2.4209 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7703 0.3090 1.3998 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0988 2.0094 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8705 1.7306 -1.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8980 1.7864 -2.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1844 2.1376 -2.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2349 2.2211 -3.1237 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3702 2.4067 -0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4057 2.3574 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7024 -3.2055 -0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1635 -2.5450 -0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5827 -2.0857 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8559 -0.7033 -0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2051 -0.2348 -3.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5153 4.5427 -3.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0628 0.7354 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7722 -2.3556 -2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 -3.6891 0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8556 -1.9960 -1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6907 -4.3879 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8754 -5.9246 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4690 -5.4709 5.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4547 -2.2173 2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3996 -2.5053 -1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0688 -1.9518 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1375 -2.2408 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3821 -0.1095 -2.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7289 4.4611 -2.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4277 1.2644 -2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8066 -0.0706 1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1842 0.3008 -0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6291 2.2672 -1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0966 3.1925 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2881 2.6103 0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7024 -0.6039 3.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5343 -0.7133 2.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8813 -1.6570 1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3856 -1.4584 1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2318 2.2850 3.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8361 1.4897 4.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6646 2.3000 2.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8997 2.7698 -0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0965 2.0702 0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5096 0.1167 1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9915 0.3601 1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4273 0.8203 -0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0922 2.4262 0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1227 2.8516 1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9198 -0.7299 1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8659 1.4420 -2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7253 1.5732 -3.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8251 1.4007 -3.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3882 2.6498 -0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6095 2.5719 1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 5 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 2 0 22 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 2 0 37 39 1 0 39 40 2 0 39 41 1 0 41 42 2 0 42 43 1 0 43 44 1 0 43 45 2 0 45 46 1 0 45 47 1 0 47 48 1 0 47 49 2 0 35 50 1 0 50 51 1 0 51 52 2 0 52 53 1 0 53 54 1 0 54 55 2 0 55 56 1 0 56 57 2 0 57 58 1 0 58 59 2 0 56 60 1 0 60 61 2 0 61 62 1 0 62 63 2 0 63 64 1 0 64 65 2 0 65 66 1 0 64 67 1 0 67 68 1 0 68 69 2 0 69 70 1 0 70 71 2 0 71 72 1 0 72 73 2 0 71 74 1 0 74 75 1 0 75 76 1 0 76 77 2 0 76 78 1 0 78 79 1 0 79 80 1 0 80 81 2 0 80 82 1 0 79 83 1 0 83 84 2 0 84 85 1 0 85 86 2 0 86 87 1 0 86 88 1 0 88 89 2 0 75 2 1 0 89 83 1 0 14 6 1 0 62 18 1 0 73 68 1 0 31 23 1 0 49 41 1 0 59 51 1 0 65 60 1 0 59 54 1 0 1 90 1 0 1 91 1 0 1 92 1 0 5 93 1 1 7 94 1 0 11 95 1 0 14 96 1 0 15 97 1 0 18 98 1 1 19 99 1 0 22100 1 6 24101 1 0 28102 1 0 31103 1 0 32104 1 0 35105 1 1 36106 1 0 42107 1 0 46108 1 0 49109 1 0 50110 1 0 50111 1 0 52112 1 0 53113 1 0 55114 1 0 57115 1 0 58116 1 0 61117 1 0 63118 1 0 66119 1 0 69120 1 0 70121 1 0 72122 1 0 73123 1 0 74124 1 0 74125 1 0 75126 1 6 78127 1 0 79128 1 1 82129 1 0 84130 1 0 85131 1 0 87132 1 0 88133 1 0 89134 1 0 M END 3D SDF for NP0003767 (Isocomplestatin)Mrv1652307012117483D 134143 0 0 0 0 999 V2000 6.3198 -2.2444 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4480 -1.2127 -0.5828 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3401 -1.5723 -1.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 -2.4181 -2.3378 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9348 -1.0642 -1.2697 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6631 0.1069 -2.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5051 0.4662 -3.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3207 1.7202 -3.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3071 2.2791 -5.1366 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3796 2.6049 -3.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1584 3.8600 -3.8578 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5301 2.2600 -2.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2976 3.3430 -1.6329 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7584 1.0187 -1.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9403 -2.1162 -1.3585 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2086 -2.8621 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6484 -4.1679 -0.5603 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1142 -2.6897 0.4854 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1466 -2.5145 -0.3305 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4377 -2.7230 -0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0671 -1.3794 -0.0128 O 0 0 0 0 0 0 0 0 0 0 0 0 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C 0 0 0 0 0 0 0 0 0 0 0 0 1.3495 -0.9231 2.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2762 0.2191 2.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0335 0.8006 3.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2048 1.9671 3.8358 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1682 1.1291 3.3656 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3163 1.6294 2.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5370 1.6659 3.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7267 2.1217 2.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1517 2.3626 1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1793 2.4305 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9638 1.9729 1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9987 0.4717 1.0713 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7582 0.1773 -0.1462 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1926 0.3755 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9891 -0.6447 -0.0922 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7701 1.5969 0.3538 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1190 1.9837 0.6641 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5451 0.8092 1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6836 0.5126 2.4209 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7703 0.3090 1.3998 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0988 2.0094 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8705 1.7306 -1.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8980 1.7864 -2.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1844 2.1376 -2.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2349 2.2211 -3.1237 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3702 2.4067 -0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4057 2.3574 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7024 -3.2055 -0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1635 -2.5450 -0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5827 -2.0857 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8559 -0.7033 -0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2051 -0.2348 -3.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5153 4.5427 -3.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0628 0.7354 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7722 -2.3556 -2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 -3.6891 0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8556 -1.9960 -1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6907 -4.3879 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8754 -5.9246 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4690 -5.4709 5.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4547 -2.2173 2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 3.9915 0.3601 1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4273 0.8203 -0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0922 2.4262 0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1227 2.8516 1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9198 -0.7299 1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8659 1.4420 -2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7253 1.5732 -3.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8251 1.4007 -3.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3882 2.6498 -0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6095 2.5719 1.0583 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 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 5 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 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 22 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 2 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 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 2 0 0 0 0 35 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 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 56 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 64 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 71 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 76 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 2 0 0 0 0 80 82 1 0 0 0 0 79 83 1 0 0 0 0 83 84 2 0 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 86 87 1 0 0 0 0 86 88 1 0 0 0 0 88 89 2 0 0 0 0 75 2 1 0 0 0 0 89 83 1 0 0 0 0 14 6 1 0 0 0 0 62 18 1 0 0 0 0 73 68 1 0 0 0 0 31 23 1 0 0 0 0 49 41 1 0 0 0 0 59 51 1 0 0 0 0 65 60 1 0 0 0 0 59 54 1 0 0 0 0 1 90 1 0 0 0 0 1 91 1 0 0 0 0 1 92 1 0 0 0 0 5 93 1 1 0 0 0 7 94 1 0 0 0 0 11 95 1 0 0 0 0 14 96 1 0 0 0 0 15 97 1 0 0 0 0 18 98 1 1 0 0 0 19 99 1 0 0 0 0 22100 1 6 0 0 0 24101 1 0 0 0 0 28102 1 0 0 0 0 31103 1 0 0 0 0 32104 1 0 0 0 0 35105 1 1 0 0 0 36106 1 0 0 0 0 42107 1 0 0 0 0 46108 1 0 0 0 0 49109 1 0 0 0 0 50110 1 0 0 0 0 50111 1 0 0 0 0 52112 1 0 0 0 0 53113 1 0 0 0 0 55114 1 0 0 0 0 57115 1 0 0 0 0 58116 1 0 0 0 0 61117 1 0 0 0 0 63118 1 0 0 0 0 66119 1 0 0 0 0 69120 1 0 0 0 0 70121 1 0 0 0 0 72122 1 0 0 0 0 73123 1 0 0 0 0 74124 1 0 0 0 0 74125 1 0 0 0 0 75126 1 6 0 0 0 78127 1 0 0 0 0 79128 1 1 0 0 0 82129 1 0 0 0 0 84130 1 0 0 0 0 85131 1 0 0 0 0 87132 1 0 0 0 0 88133 1 0 0 0 0 89134 1 0 0 0 0 M END > <DATABASE_ID> NP0003767 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=O)C3=C([H])C(Cl)=C(O[H])C(Cl)=C3[H])C([H])([H])C3=C([H])N([H])C4=C([H])C(=C([H])C([H])=C34)C3=C([H])C2=C([H])C(OC2=C([H])C([H])=C(C([H])=C2[H])C1([H])[H])=C3O[H])C1=C([H])C(Cl)=C(O[H])C(Cl)=C1[H])C1=C([H])C(Cl)=C(O[H])C(Cl)=C1[H])C([H])([H])[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C61H45Cl6N7O15/c1-74-44(56(82)73-49(61(87)88)25-4-7-32(75)8-5-25)12-24-2-9-33(10-3-24)89-45-22-27-13-35(51(45)77)26-6-11-34-31(23-68-42(34)20-26)21-43(69-59(85)50(76)30-18-40(66)54(80)41(67)19-30)55(81)70-47(28-14-36(62)52(78)37(63)15-28)57(83)71-46(27)58(84)72-48(60(74)86)29-16-38(64)53(79)39(65)17-29/h2-11,13-20,22-23,43-44,46-49,68,75,77-80H,12,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t43-,44+,46-,47-,48-,49-/m1/s1 > <INCHI_KEY> JJGZGELTZPACID-OTLJHNKQSA-N > <FORMULA> C61H45Cl6N7O15 > <MOLECULAR_WEIGHT> 1328.77 > <EXACT_MASS> 1325.11048 > <JCHEM_ACCEPTOR_COUNT> 14 > <JCHEM_ATOM_COUNT> 134 > <JCHEM_AVERAGE_POLARIZABILITY> 130.02187868581322 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 12 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-2-{[(17R,20R,23R,26R,29S)-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-17-[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetamido]-37-hydroxy-28-methyl-18,21,24,27-tetraoxo-2-oxa-13,19,22,25,28-pentaazahexacyclo[29.2.2.1^{3,7}.1^{8,12}.0^{5,23}.0^{11,15}]heptatriaconta-1(33),3(37),4,6,8,10,12(36),14,31,34-decaen-29-yl]formamido}-2-(4-hydroxyphenyl)acetic acid > <ALOGPS_LOGP> 5.86 > <JCHEM_LOGP> 8.684587303 > <ALOGPS_LOGS> -6.08 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 10 > <JCHEM_PHYSIOLOGICAL_CHARGE> -4 > <JCHEM_PKA> 4.592007673079835 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.356833973104334 > <JCHEM_PKA_STRONGEST_BASIC> -5.9592408439320765 > <JCHEM_POLAR_SURFACE_AREA> 346.34999999999997 > <JCHEM_REFRACTIVITY> 324.7116 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.10e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (R)-{[(17R,20R,23R,26R,29S)-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-17-[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetamido]-37-hydroxy-28-methyl-18,21,24,27-tetraoxo-2-oxa-13,19,22,25,28-pentaazahexacyclo[29.2.2.1^{3,7}.1^{8,12}.0^{5,23}.0^{11,15}]heptatriaconta-1(33),3(37),4,6,8,10,12(36),14,31,34-decaen-29-yl]formamido}(4-hydroxyphenyl)acetic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003767 (Isocomplestatin)RDKit 3D 134143 0 0 0 0 0 0 0 0999 V2000 6.3198 -2.2444 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4480 -1.2127 -0.5828 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3401 -1.5723 -1.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 -2.4181 -2.3378 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9348 -1.0642 -1.2697 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6631 0.1069 -2.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5051 0.4662 -3.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3207 1.7202 -3.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3071 2.2791 -5.1366 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3796 2.6049 -3.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1584 3.8600 -3.8578 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5301 2.2600 -2.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2976 3.3430 -1.6329 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7584 1.0187 -1.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9403 -2.1162 -1.3585 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2086 -2.8621 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6484 -4.1679 -0.5603 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1142 -2.6897 0.4854 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1466 -2.5145 -0.3305 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4377 -2.7230 -0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0671 -1.3794 -0.0128 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7039 -3.5607 -0.1821 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0907 -4.0357 1.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7715 -5.1916 1.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2636 -5.3982 2.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0588 -6.8917 3.2616 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1490 -4.4822 3.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5636 -4.3843 5.1987 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4287 -3.3038 3.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0880 -2.2028 4.8669 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9747 -3.1313 2.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7027 -2.6085 -0.7816 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8145 -1.7998 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4178 -0.5527 -1.0247 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0397 -1.5656 0.1545 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3511 -1.8002 -0.3684 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3863 -1.0482 -1.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4387 -0.6645 -2.2665 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8363 -0.9788 -2.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6310 -1.8576 -1.9933 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3251 0.4030 -2.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5976 0.6618 -2.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1327 1.9431 -2.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8219 2.3463 -2.9484 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -11.2239 2.9703 -2.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7777 4.3085 -2.6105 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9180 2.7744 -2.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8279 4.1544 -2.1213 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.4291 1.4728 -2.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3947 0.0036 0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2727 0.9604 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9012 1.9590 -0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6931 2.4325 -0.2892 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2223 1.7343 0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9040 1.7708 1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5671 0.8719 2.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6416 0.0960 2.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9379 0.0281 2.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2078 0.8717 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1603 0.2597 2.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9344 -0.9567 1.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2030 -1.5634 1.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3495 -0.9231 2.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2762 0.2191 2.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0335 0.8006 3.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2048 1.9671 3.8358 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1682 1.1291 3.3656 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3163 1.6294 2.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5370 1.6659 3.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7267 2.1217 2.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1517 2.3626 1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1793 2.4305 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9638 1.9729 1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9987 0.4717 1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7582 0.1773 -0.1462 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1926 0.3755 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9891 -0.6447 -0.0922 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7701 1.5969 0.3538 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1190 1.9837 0.6641 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5451 0.8092 1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6836 0.5126 2.4209 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7703 0.3090 1.3998 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0988 2.0094 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8705 1.7306 -1.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8980 1.7864 -2.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1844 2.1376 -2.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2349 2.2211 -3.1237 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3702 2.4067 -0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4057 2.3574 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7024 -3.2055 -0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1635 -2.5450 -0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5827 -2.0857 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8559 -0.7033 -0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2051 -0.2348 -3.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5153 4.5427 -3.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0628 0.7354 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7722 -2.3556 -2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 -3.6891 0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8556 -1.9960 -1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6907 -4.3879 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8754 -5.9246 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4690 -5.4709 5.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4547 -2.2173 2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3996 -2.5053 -1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0688 -1.9518 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1375 -2.2408 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3821 -0.1095 -2.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7289 4.4611 -2.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4277 1.2644 -2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8066 -0.0706 1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1842 0.3008 -0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6291 2.2672 -1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0966 3.1925 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2881 2.6103 0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7024 -0.6039 3.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5343 -0.7133 2.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8813 -1.6570 1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3856 -1.4584 1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2318 2.2850 3.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8361 1.4897 4.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6646 2.3000 2.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8997 2.7698 -0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0965 2.0702 0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5096 0.1167 1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9915 0.3601 1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4273 0.8203 -0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0922 2.4262 0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1227 2.8516 1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9198 -0.7299 1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8659 1.4420 -2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7253 1.5732 -3.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8251 1.4007 -3.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3882 2.6498 -0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6095 2.5719 1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 5 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 2 0 22 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 2 0 37 39 1 0 39 40 2 0 39 41 1 0 41 42 2 0 42 43 1 0 43 44 1 0 43 45 2 0 45 46 1 0 45 47 1 0 47 48 1 0 47 49 2 0 35 50 1 0 50 51 1 0 51 52 2 0 52 53 1 0 53 54 1 0 54 55 2 0 55 56 1 0 56 57 2 0 57 58 1 0 58 59 2 0 56 60 1 0 60 61 2 0 61 62 1 0 62 63 2 0 63 64 1 0 64 65 2 0 65 66 1 0 64 67 1 0 67 68 1 0 68 69 2 0 69 70 1 0 70 71 2 0 71 72 1 0 72 73 2 0 71 74 1 0 74 75 1 0 75 76 1 0 76 77 2 0 76 78 1 0 78 79 1 0 79 80 1 0 80 81 2 0 80 82 1 0 79 83 1 0 83 84 2 0 84 85 1 0 85 86 2 0 86 87 1 0 86 88 1 0 88 89 2 0 75 2 1 0 89 83 1 0 14 6 1 0 62 18 1 0 73 68 1 0 31 23 1 0 49 41 1 0 59 51 1 0 65 60 1 0 59 54 1 0 1 90 1 0 1 91 1 0 1 92 1 0 5 93 1 1 7 94 1 0 11 95 1 0 14 96 1 0 15 97 1 0 18 98 1 1 19 99 1 0 22100 1 6 24101 1 0 28102 1 0 31103 1 0 32104 1 0 35105 1 1 36106 1 0 42107 1 0 46108 1 0 49109 1 0 50110 1 0 50111 1 0 52112 1 0 53113 1 0 55114 1 0 57115 1 0 58116 1 0 61117 1 0 63118 1 0 66119 1 0 69120 1 0 70121 1 0 72122 1 0 73123 1 0 74124 1 0 74125 1 0 75126 1 6 78127 1 0 79128 1 1 82129 1 0 84130 1 0 85131 1 0 87132 1 0 88133 1 0 89134 1 0 M END PDB for NP0003767 (Isocomplestatin)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 6.320 -2.244 -0.096 0.00 0.00 C+0 HETATM 2 N UNK 0 5.448 -1.213 -0.583 0.00 0.00 N+0 HETATM 3 C UNK 0 4.340 -1.572 -1.394 0.00 0.00 C+0 HETATM 4 O UNK 0 4.469 -2.418 -2.338 0.00 0.00 O+0 HETATM 5 C UNK 0 2.935 -1.064 -1.270 0.00 0.00 C+0 HETATM 6 C UNK 0 2.663 0.107 -2.132 0.00 0.00 C+0 HETATM 7 C UNK 0 3.505 0.466 -3.211 0.00 0.00 C+0 HETATM 8 C UNK 0 3.321 1.720 -3.768 0.00 0.00 C+0 HETATM 9 Cl UNK 0 4.307 2.279 -5.137 0.00 0.00 Cl+0 HETATM 10 C UNK 0 2.380 2.605 -3.336 0.00 0.00 C+0 HETATM 11 O UNK 0 2.158 3.860 -3.858 0.00 0.00 O+0 HETATM 12 C UNK 0 1.530 2.260 -2.267 0.00 0.00 C+0 HETATM 13 Cl UNK 0 0.298 3.343 -1.633 0.00 0.00 Cl+0 HETATM 14 C UNK 0 1.758 1.019 -1.759 0.00 0.00 C+0 HETATM 15 N UNK 0 1.940 -2.116 -1.359 0.00 0.00 N+0 HETATM 16 C UNK 0 1.209 -2.862 -0.485 0.00 0.00 C+0 HETATM 17 O UNK 0 1.648 -4.168 -0.560 0.00 0.00 O+0 HETATM 18 C UNK 0 0.114 -2.690 0.485 0.00 0.00 C+0 HETATM 19 N UNK 0 -1.147 -2.515 -0.331 0.00 0.00 N+0 HETATM 20 C UNK 0 -2.438 -2.723 -0.222 0.00 0.00 C+0 HETATM 21 O UNK 0 -3.067 -1.379 -0.013 0.00 0.00 O+0 HETATM 22 C UNK 0 -3.704 -3.561 -0.182 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.091 -4.036 1.140 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.771 -5.192 1.591 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.264 -5.398 2.889 0.00 0.00 C+0 HETATM 26 Cl UNK 0 -6.059 -6.892 3.262 0.00 0.00 Cl+0 HETATM 27 C UNK 0 -5.149 -4.482 3.893 0.00 0.00 C+0 HETATM 28 O UNK 0 -5.564 -4.384 5.199 0.00 0.00 O+0 HETATM 29 C UNK 0 -4.429 -3.304 3.444 0.00 0.00 C+0 HETATM 30 Cl UNK 0 -4.088 -2.203 4.867 0.00 0.00 Cl+0 HETATM 31 C UNK 0 -3.975 -3.131 2.243 0.00 0.00 C+0 HETATM 32 N UNK 0 -4.703 -2.608 -0.782 0.00 0.00 N+0 HETATM 33 C UNK 0 -5.814 -1.800 -0.437 0.00 0.00 C+0 HETATM 34 O UNK 0 -5.418 -0.553 -1.025 0.00 0.00 O+0 HETATM 35 C UNK 0 -7.040 -1.566 0.155 0.00 0.00 C+0 HETATM 36 N UNK 0 -8.351 -1.800 -0.368 0.00 0.00 N+0 HETATM 37 C UNK 0 -8.386 -1.048 -1.784 0.00 0.00 C+0 HETATM 38 O UNK 0 -7.439 -0.665 -2.267 0.00 0.00 O+0 HETATM 39 C UNK 0 -9.836 -0.979 -2.095 0.00 0.00 C+0 HETATM 40 O UNK 0 -10.631 -1.858 -1.993 0.00 0.00 O+0 HETATM 41 C UNK 0 -10.325 0.403 -2.524 0.00 0.00 C+0 HETATM 42 C UNK 0 -11.598 0.662 -2.738 0.00 0.00 C+0 HETATM 43 C UNK 0 -12.133 1.943 -2.788 0.00 0.00 C+0 HETATM 44 Cl UNK 0 -13.822 2.346 -2.948 0.00 0.00 Cl+0 HETATM 45 C UNK 0 -11.224 2.970 -2.586 0.00 0.00 C+0 HETATM 46 O UNK 0 -11.778 4.309 -2.611 0.00 0.00 O+0 HETATM 47 C UNK 0 -9.918 2.774 -2.373 0.00 0.00 C+0 HETATM 48 Cl UNK 0 -8.828 4.154 -2.121 0.00 0.00 Cl+0 HETATM 49 C UNK 0 -9.429 1.473 -2.340 0.00 0.00 C+0 HETATM 50 C UNK 0 -7.395 0.004 0.392 0.00 0.00 C+0 HETATM 51 C UNK 0 -6.273 0.960 0.417 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.901 1.959 -0.512 0.00 0.00 C+0 HETATM 53 N UNK 0 -4.693 2.433 -0.289 0.00 0.00 N+0 HETATM 54 C UNK 0 -4.222 1.734 0.813 0.00 0.00 C+0 HETATM 55 C UNK 0 -2.904 1.771 1.335 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.567 0.872 2.345 0.00 0.00 C+0 HETATM 57 C UNK 0 -3.642 0.096 2.723 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.938 0.028 2.227 0.00 0.00 C+0 HETATM 59 C UNK 0 -5.208 0.872 1.213 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.160 0.260 2.567 0.00 0.00 C+0 HETATM 61 C UNK 0 -0.934 -0.957 1.835 0.00 0.00 C+0 HETATM 62 C UNK 0 0.203 -1.563 1.535 0.00 0.00 C+0 HETATM 63 C UNK 0 1.349 -0.923 2.046 0.00 0.00 C+0 HETATM 64 C UNK 0 1.276 0.219 2.767 0.00 0.00 C+0 HETATM 65 C UNK 0 -0.034 0.801 3.032 0.00 0.00 C+0 HETATM 66 O UNK 0 -0.205 1.967 3.836 0.00 0.00 O+0 HETATM 67 O UNK 0 2.168 1.129 3.366 0.00 0.00 O+0 HETATM 68 C UNK 0 3.316 1.629 2.565 0.00 0.00 C+0 HETATM 69 C UNK 0 4.537 1.666 3.206 0.00 0.00 C+0 HETATM 70 C UNK 0 5.727 2.122 2.436 0.00 0.00 C+0 HETATM 71 C UNK 0 5.152 2.363 1.251 0.00 0.00 C+0 HETATM 72 C UNK 0 4.179 2.430 0.416 0.00 0.00 C+0 HETATM 73 C UNK 0 2.964 1.973 1.237 0.00 0.00 C+0 HETATM 74 C UNK 0 4.999 0.472 1.071 0.00 0.00 C+0 HETATM 75 C UNK 0 5.758 0.177 -0.146 0.00 0.00 C+0 HETATM 76 C UNK 0 7.193 0.376 0.036 0.00 0.00 C+0 HETATM 77 O UNK 0 7.989 -0.645 -0.092 0.00 0.00 O+0 HETATM 78 N UNK 0 7.770 1.597 0.354 0.00 0.00 N+0 HETATM 79 C UNK 0 9.119 1.984 0.664 0.00 0.00 C+0 HETATM 80 C UNK 0 9.545 0.809 1.601 0.00 0.00 C+0 HETATM 81 O UNK 0 8.684 0.513 2.421 0.00 0.00 O+0 HETATM 82 O UNK 0 10.770 0.309 1.400 0.00 0.00 O+0 HETATM 83 C UNK 0 10.099 2.009 -0.383 0.00 0.00 C+0 HETATM 84 C UNK 0 9.870 1.731 -1.703 0.00 0.00 C+0 HETATM 85 C UNK 0 10.898 1.786 -2.654 0.00 0.00 C+0 HETATM 86 C UNK 0 12.184 2.138 -2.226 0.00 0.00 C+0 HETATM 87 O UNK 0 13.235 2.221 -3.124 0.00 0.00 O+0 HETATM 88 C UNK 0 12.370 2.407 -0.871 0.00 0.00 C+0 HETATM 89 C UNK 0 11.406 2.357 0.067 0.00 0.00 C+0 HETATM 90 H UNK 0 5.702 -3.205 -0.050 0.00 0.00 H+0 HETATM 91 H UNK 0 7.163 -2.545 -0.717 0.00 0.00 H+0 HETATM 92 H UNK 0 6.583 -2.086 0.954 0.00 0.00 H+0 HETATM 93 H UNK 0 2.856 -0.703 -0.243 0.00 0.00 H+0 HETATM 94 H UNK 0 4.205 -0.235 -3.560 0.00 0.00 H+0 HETATM 95 H UNK 0 1.515 4.543 -3.469 0.00 0.00 H+0 HETATM 96 H UNK 0 1.063 0.735 -0.967 0.00 0.00 H+0 HETATM 97 H UNK 0 1.772 -2.356 -2.487 0.00 0.00 H+0 HETATM 98 H UNK 0 0.012 -3.689 0.916 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.856 -1.996 -1.288 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.691 -4.388 -0.910 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.875 -5.925 0.800 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.469 -5.471 5.756 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.455 -2.217 2.017 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.400 -2.505 -1.877 0.00 0.00 H+0 HETATM 105 H UNK 0 -7.069 -1.952 1.258 0.00 0.00 H+0 HETATM 106 H UNK 0 -9.137 -2.241 -0.151 0.00 0.00 H+0 HETATM 107 H UNK 0 -12.382 -0.110 -2.938 0.00 0.00 H+0 HETATM 108 H UNK 0 -12.729 4.461 -2.817 0.00 0.00 H+0 HETATM 109 H UNK 0 -8.428 1.264 -2.252 0.00 0.00 H+0 HETATM 110 H UNK 0 -7.807 -0.071 1.440 0.00 0.00 H+0 HETATM 111 H UNK 0 -8.184 0.301 -0.238 0.00 0.00 H+0 HETATM 112 H UNK 0 -6.629 2.267 -1.286 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.097 3.192 -0.708 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.288 2.610 0.867 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.702 -0.604 3.618 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.534 -0.713 2.755 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.881 -1.657 1.845 0.00 0.00 H+0 HETATM 118 H UNK 0 2.386 -1.458 1.945 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.232 2.285 3.921 0.00 0.00 H+0 HETATM 120 H UNK 0 4.836 1.490 4.234 0.00 0.00 H+0 HETATM 121 H UNK 0 6.665 2.300 2.901 0.00 0.00 H+0 HETATM 122 H UNK 0 3.900 2.770 -0.564 0.00 0.00 H+0 HETATM 123 H UNK 0 2.096 2.070 0.622 0.00 0.00 H+0 HETATM 124 H UNK 0 5.510 0.117 1.928 0.00 0.00 H+0 HETATM 125 H UNK 0 3.991 0.360 1.215 0.00 0.00 H+0 HETATM 126 H UNK 0 5.427 0.820 -0.991 0.00 0.00 H+0 HETATM 127 H UNK 0 7.092 2.426 0.224 0.00 0.00 H+0 HETATM 128 H UNK 0 9.123 2.852 1.296 0.00 0.00 H+0 HETATM 129 H UNK 0 10.920 -0.730 1.254 0.00 0.00 H+0 HETATM 130 H UNK 0 8.866 1.442 -2.017 0.00 0.00 H+0 HETATM 131 H UNK 0 10.725 1.573 -3.684 0.00 0.00 H+0 HETATM 132 H UNK 0 13.825 1.401 -3.307 0.00 0.00 H+0 HETATM 133 H UNK 0 13.388 2.650 -0.563 0.00 0.00 H+0 HETATM 134 H UNK 0 11.610 2.572 1.058 0.00 0.00 H+0 CONECT 1 2 90 91 92 CONECT 2 1 3 75 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 15 93 CONECT 6 5 7 14 CONECT 7 6 8 94 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 12 CONECT 11 10 95 CONECT 12 10 13 14 CONECT 13 12 CONECT 14 12 6 96 CONECT 15 5 16 97 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 62 98 CONECT 19 18 20 99 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 32 100 CONECT 23 22 24 31 CONECT 24 23 25 101 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 29 CONECT 28 27 102 CONECT 29 27 30 31 CONECT 30 29 CONECT 31 29 23 103 CONECT 32 22 33 104 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 50 105 CONECT 36 35 37 106 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 41 CONECT 40 39 CONECT 41 39 42 49 CONECT 42 41 43 107 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 47 CONECT 46 45 108 CONECT 47 45 48 49 CONECT 48 47 CONECT 49 47 41 109 CONECT 50 35 51 110 111 CONECT 51 50 52 59 CONECT 52 51 53 112 CONECT 53 52 54 113 CONECT 54 53 55 59 CONECT 55 54 56 114 CONECT 56 55 57 60 CONECT 57 56 58 115 CONECT 58 57 59 116 CONECT 59 58 51 54 CONECT 60 56 61 65 CONECT 61 60 62 117 CONECT 62 61 63 18 CONECT 63 62 64 118 CONECT 64 63 65 67 CONECT 65 64 66 60 CONECT 66 65 119 CONECT 67 64 68 CONECT 68 67 69 73 CONECT 69 68 70 120 CONECT 70 69 71 121 CONECT 71 70 72 74 CONECT 72 71 73 122 CONECT 73 72 68 123 CONECT 74 71 75 124 125 CONECT 75 74 76 2 126 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 79 127 CONECT 79 78 80 83 128 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 129 CONECT 83 79 84 89 CONECT 84 83 85 130 CONECT 85 84 86 131 CONECT 86 85 87 88 CONECT 87 86 132 CONECT 88 86 89 133 CONECT 89 88 83 134 CONECT 90 1 CONECT 91 1 CONECT 92 1 CONECT 93 5 CONECT 94 7 CONECT 95 11 CONECT 96 14 CONECT 97 15 CONECT 98 18 CONECT 99 19 CONECT 100 22 CONECT 101 24 CONECT 102 28 CONECT 103 31 CONECT 104 32 CONECT 105 35 CONECT 106 36 CONECT 107 42 CONECT 108 46 CONECT 109 49 CONECT 110 50 CONECT 111 50 CONECT 112 52 CONECT 113 53 CONECT 114 55 CONECT 115 57 CONECT 116 58 CONECT 117 61 CONECT 118 63 CONECT 119 66 CONECT 120 69 CONECT 121 70 CONECT 122 72 CONECT 123 73 CONECT 124 74 CONECT 125 74 CONECT 126 75 CONECT 127 78 CONECT 128 79 CONECT 129 82 CONECT 130 84 CONECT 131 85 CONECT 132 87 CONECT 133 88 CONECT 134 89 MASTER 0 0 0 0 0 0 0 0 134 0 286 0 END SMILES for NP0003767 (Isocomplestatin)[H]OC(=O)[C@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=O)C3=C([H])C(Cl)=C(O[H])C(Cl)=C3[H])C([H])([H])C3=C([H])N([H])C4=C([H])C(=C([H])C([H])=C34)C3=C([H])C2=C([H])C(OC2=C([H])C([H])=C(C([H])=C2[H])C1([H])[H])=C3O[H])C1=C([H])C(Cl)=C(O[H])C(Cl)=C1[H])C1=C([H])C(Cl)=C(O[H])C(Cl)=C1[H])C([H])([H])[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H] INCHI for NP0003767 (Isocomplestatin)InChI=1S/C61H45Cl6N7O15/c1-74-44(56(82)73-49(61(87)88)25-4-7-32(75)8-5-25)12-24-2-9-33(10-3-24)89-45-22-27-13-35(51(45)77)26-6-11-34-31(23-68-42(34)20-26)21-43(69-59(85)50(76)30-18-40(66)54(80)41(67)19-30)55(81)70-47(28-14-36(62)52(78)37(63)15-28)57(83)71-46(27)58(84)72-48(60(74)86)29-16-38(64)53(79)39(65)17-29/h2-11,13-20,22-23,43-44,46-49,68,75,77-80H,12,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t43-,44+,46-,47-,48-,49-/m1/s1 3D Structure for NP0003767 (Isocomplestatin) | 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Synonyms |
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Chemical Formula | C61H45Cl6N7O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1328.7700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1325.11048 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R)-2-{[(17R,20R,23R,26R,29S)-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-17-[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetamido]-37-hydroxy-28-methyl-18,21,24,27-tetraoxo-2-oxa-13,19,22,25,28-pentaazahexacyclo[29.2.2.1^{3,7}.1^{8,12}.0^{5,23}.0^{11,15}]heptatriaconta-1(33),3(37),4,6,8,10,12(36),14,31,34-decaen-29-yl]formamido}-2-(4-hydroxyphenyl)acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (R)-{[(17R,20R,23R,26R,29S)-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-17-[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetamido]-37-hydroxy-28-methyl-18,21,24,27-tetraoxo-2-oxa-13,19,22,25,28-pentaazahexacyclo[29.2.2.1^{3,7}.1^{8,12}.0^{5,23}.0^{11,15}]heptatriaconta-1(33),3(37),4,6,8,10,12(36),14,31,34-decaen-29-yl]formamido}(4-hydroxyphenyl)acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CN1[C@@H](CC2=CC=C(OC3=CC4=CC(=C3O)C3=CC5=C(C=C3)C(C[C@@H](NC(=O)C(=O)C3=CC(Cl)=C(O)C(Cl)=C3)C(=O)N[C@H](C3=CC(Cl)=C(O)C(Cl)=C3)C(=O)N[C@H]4C(=O)N[C@H](C3=CC(Cl)=C(O)C(Cl)=C3)C1=O)=CN5)C=C2)C(=O)N[C@@H](C(O)=O)C1=CC=C(O)C=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C61H45Cl6N7O15/c1-74-44(56(82)73-49(61(87)88)25-4-7-32(75)8-5-25)12-24-2-9-33(10-3-24)89-45-22-27-13-35(51(45)77)26-6-11-34-31(23-68-42(34)20-26)21-43(69-59(85)50(76)30-18-40(66)54(80)41(67)19-30)55(81)70-47(28-14-36(62)52(78)37(63)15-28)57(83)71-46(27)58(84)72-48(60(74)86)29-16-38(64)53(79)39(65)17-29/h2-11,13-20,22-23,43-44,46-49,68,75,77-80H,12,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t43-,44+,46-,47-,48-,49-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JJGZGELTZPACID-OTLJHNKQSA-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 | NPA000750 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00016684 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 10213850 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | 65619 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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