Showing NP-Card for Plantaricin A (NP0023744)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 08:47:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:42:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0023744 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Plantaricin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Plantaricin A is found in Lactobacillus. It was first documented in 1998 (PMID: 9603847). Based on a literature review very few articles have been published on 2-({2-[(2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1,3-dihydroxypropylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-N-[1-({[(1-{[2-hydroxy-1-({1-[(3-methyl-1-oxopentan-2-yl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)-3-(methylsulfanyl)propyl]pentanediimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0023744 (Plantaricin A)Mrv1652307042108203D 147147 0 0 0 0 999 V2000 18.1861 -2.9050 0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8867 -2.6334 1.1733 C 0 0 1 0 0 0 0 0 0 0 0 0 15.9368 -1.8302 0.3124 C 0 0 1 0 0 0 0 0 0 0 0 0 15.6964 -2.6798 -0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6581 -1.6250 1.0855 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9656 -0.9090 2.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4099 0.1809 2.5459 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6914 -0.8585 0.3341 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4474 -1.2687 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0384 -2.4281 0.0549 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6079 -0.2941 -0.8735 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2940 0.3206 -2.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3201 -0.8027 -1.2863 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1662 -0.6705 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2129 -0.0953 0.6520 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8615 -1.2159 -0.9492 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8745 -0.9134 0.0726 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8669 0.0185 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8483 0.5640 -1.3757 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8327 0.3970 0.7838 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0232 -0.7540 1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9666 1.4510 0.2410 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3035 2.7885 0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3532 3.0023 1.2767 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 3.9548 0.1112 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3767 3.6931 -0.6058 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2466 2.9963 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3111 2.5397 1.1133 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0399 2.8321 -0.8666 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7216 4.1846 -0.7026 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0868 5.3243 -1.1605 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9459 6.8338 -0.9416 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1801 7.1147 0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8685 1.8287 -0.3109 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0036 1.3464 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1563 1.8398 -2.1900 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9330 0.3487 -0.5109 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6586 0.1363 0.9675 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6318 -0.8844 1.5474 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2671 -1.0912 2.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 -2.0138 3.7796 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3215 -0.4361 3.4871 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2855 0.7638 -0.7567 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4037 -0.0532 -0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3395 -1.2959 -0.9780 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7590 0.5229 -1.2378 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8122 1.9733 -0.9519 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0716 2.7216 -1.1757 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2335 2.3075 -0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8098 4.2270 -1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7041 -0.2619 -0.4871 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9343 -0.7648 -0.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2703 -0.5281 -2.1638 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8170 -1.5463 -0.1159 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.3396 -1.6570 1.2960 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.3070 -0.4390 1.9172 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1460 -1.0581 -0.2515 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0519 -0.5468 0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7777 -0.4285 1.8876 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4325 -0.0908 0.2590 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.7236 1.0724 1.1329 N 0 0 1 0 0 0 0 0 0 0 0 0 -14.4883 -1.1008 0.5230 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.3729 -2.3836 -0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0362 -2.6033 -1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9553 -3.8062 -2.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1882 -4.8241 -1.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1282 -6.0322 -2.2061 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5238 -4.6462 -0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6245 -3.4150 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0102 -2.6896 -1.1635 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5313 -3.3729 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 -3.2292 -1.5536 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8060 -3.6614 0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7765 -1.9751 0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9612 -3.1938 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4203 -3.6326 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1037 -2.1803 2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4228 -0.8719 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9748 -3.7401 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3566 -2.3181 -1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6555 -2.5886 -1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3005 -2.6465 1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6456 -1.2517 3.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0075 0.1387 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3406 0.5083 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2304 -0.2252 -2.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6545 0.3183 -2.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4820 1.4012 -1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2477 -1.2714 -2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6416 -0.7417 -1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9635 -1.4068 0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4164 0.8747 1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5507 -0.5719 2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2054 -0.9625 0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6635 -1.6613 1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1481 1.2528 -0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2669 4.5227 -0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3540 4.6423 0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3032 4.0054 -1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1865 2.6964 -1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9789 4.2808 0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6573 4.1085 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 5.5241 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4252 5.2715 -2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5905 8.0150 1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7765 6.2640 1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2642 7.2330 1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6953 1.4378 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8304 -0.6711 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6451 -0.2773 1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8030 1.0767 1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5111 -1.7987 0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6778 -0.4580 1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4069 -2.8162 3.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0381 -1.9020 4.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4079 1.8453 -0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9804 0.3799 -2.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0046 2.4828 -1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4652 2.1847 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3738 2.5948 -2.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0357 1.8085 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7325 3.2222 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8831 1.6930 0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0257 4.5653 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7385 4.3877 -1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4585 4.7728 -1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4361 -0.4760 0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7749 -2.6399 -0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0361 -2.3244 1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3244 -2.1428 1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9428 -0.5228 2.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5137 -1.1143 -1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4355 0.2123 -0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8505 1.5143 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2927 1.7667 0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4714 -0.5717 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5118 -1.3098 1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6242 -1.7855 -1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4605 -3.9956 -2.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8066 -6.7774 -2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9291 -5.4316 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1077 -3.2451 1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7354 -2.8998 -1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9759 -2.6271 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2973 -4.1238 -0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6760 -3.8757 0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1140 -2.5166 -1.5571 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 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 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 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 29 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 37 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 54 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 66 68 1 0 0 0 0 68 69 2 0 0 0 0 16 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 69 63 1 0 0 0 0 1 73 1 0 0 0 0 1 74 1 0 0 0 0 1 75 1 0 0 0 0 2 76 1 0 0 0 0 2 77 1 0 0 0 0 3 78 1 6 0 0 0 4 79 1 0 0 0 0 4 80 1 0 0 0 0 4 81 1 0 0 0 0 5 82 1 1 0 0 0 6 83 1 0 0 0 0 8 84 1 0 0 0 0 11 85 1 1 0 0 0 12 86 1 0 0 0 0 12 87 1 0 0 0 0 12 88 1 0 0 0 0 13 89 1 0 0 0 0 16 90 1 6 0 0 0 17 91 1 0 0 0 0 20 92 1 1 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 0 0 0 0 25 98 1 0 0 0 0 26 99 1 0 0 0 0 29100 1 6 0 0 0 30101 1 0 0 0 0 30102 1 0 0 0 0 31103 1 0 0 0 0 31104 1 0 0 0 0 33105 1 0 0 0 0 33106 1 0 0 0 0 33107 1 0 0 0 0 34108 1 0 0 0 0 37109 1 6 0 0 0 38110 1 0 0 0 0 38111 1 0 0 0 0 39112 1 0 0 0 0 39113 1 0 0 0 0 41114 1 0 0 0 0 41115 1 0 0 0 0 43116 1 0 0 0 0 46117 1 6 0 0 0 47118 1 0 0 0 0 47119 1 0 0 0 0 48120 1 6 0 0 0 49121 1 0 0 0 0 49122 1 0 0 0 0 49123 1 0 0 0 0 50124 1 0 0 0 0 50125 1 0 0 0 0 50126 1 0 0 0 0 51127 1 0 0 0 0 54128 1 6 0 0 0 55129 1 0 0 0 0 55130 1 0 0 0 0 56131 1 0 0 0 0 57132 1 0 0 0 0 60133 1 6 0 0 0 61134 1 0 0 0 0 61135 1 0 0 0 0 62136 1 0 0 0 0 62137 1 0 0 0 0 64138 1 0 0 0 0 65139 1 0 0 0 0 67140 1 0 0 0 0 68141 1 0 0 0 0 69142 1 0 0 0 0 70143 1 6 0 0 0 71144 1 0 0 0 0 71145 1 0 0 0 0 71146 1 0 0 0 0 72147 1 0 0 0 0 M END 3D MOL for NP0023744 (Plantaricin A)RDKit 3D 147147 0 0 0 0 0 0 0 0999 V2000 18.1861 -2.9050 0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8867 -2.6334 1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9368 -1.8302 0.3124 C 0 0 1 0 0 0 0 0 0 0 0 0 15.6964 -2.6798 -0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6581 -1.6250 1.0855 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9656 -0.9090 2.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4099 0.1809 2.5459 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6914 -0.8585 0.3341 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4474 -1.2687 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0384 -2.4281 0.0549 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6079 -0.2941 -0.8735 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2940 0.3206 -2.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3201 -0.8027 -1.2863 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1662 -0.6705 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2129 -0.0953 0.6520 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8615 -1.2159 -0.9492 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8745 -0.9134 0.0726 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8669 0.0185 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8483 0.5640 -1.3757 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8327 0.3970 0.7838 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0232 -0.7540 1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9666 1.4510 0.2410 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3035 2.7885 0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3532 3.0023 1.2767 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 3.9548 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3767 3.6931 -0.6058 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2466 2.9963 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3111 2.5397 1.1133 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0399 2.8321 -0.8666 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7216 4.1846 -0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0868 5.3243 -1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9459 6.8338 -0.9416 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1801 7.1147 0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8685 1.8287 -0.3109 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0036 1.3464 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1563 1.8398 -2.1900 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9330 0.3487 -0.5109 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6586 0.1363 0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6318 -0.8844 1.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2671 -1.0912 2.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 -2.0138 3.7796 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3215 -0.4361 3.4871 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2855 0.7638 -0.7567 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4037 -0.0532 -0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3395 -1.2959 -0.9780 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7590 0.5229 -1.2378 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8122 1.9733 -0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0716 2.7216 -1.1757 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2335 2.3075 -0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8098 4.2270 -1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7041 -0.2619 -0.4871 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9343 -0.7648 -0.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2703 -0.5281 -2.1638 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8170 -1.5463 -0.1159 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.3396 -1.6570 1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3070 -0.4390 1.9172 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1460 -1.0581 -0.2515 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0519 -0.5468 0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7777 -0.4285 1.8876 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4325 -0.0908 0.2590 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.7236 1.0724 1.1329 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.4883 -1.1008 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3729 -2.3836 -0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0362 -2.6033 -1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9553 -3.8062 -2.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1882 -4.8241 -1.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1282 -6.0322 -2.2061 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5238 -4.6462 -0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6245 -3.4150 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0102 -2.6896 -1.1635 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5313 -3.3729 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 -3.2292 -1.5536 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8060 -3.6614 0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7765 -1.9751 0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9612 -3.1938 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4203 -3.6326 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1037 -2.1803 2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4228 -0.8719 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9748 -3.7401 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3566 -2.3181 -1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6555 -2.5886 -1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3005 -2.6465 1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6456 -1.2517 3.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0075 0.1387 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3406 0.5083 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2304 -0.2252 -2.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6545 0.3183 -2.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4820 1.4012 -1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2477 -1.2714 -2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6416 -0.7417 -1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9635 -1.4068 0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4164 0.8747 1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5507 -0.5719 2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2054 -0.9625 0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6635 -1.6613 1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1481 1.2528 -0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2669 4.5227 -0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3540 4.6423 0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3032 4.0054 -1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1865 2.6964 -1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9789 4.2808 0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6573 4.1085 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 5.5241 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4252 5.2715 -2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5905 8.0150 1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7765 6.2640 1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2642 7.2330 1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6953 1.4378 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8304 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1 0 11 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 29 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 40 42 2 0 37 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 54 57 1 0 57 58 1 0 58 59 2 0 58 60 1 0 60 61 1 0 60 62 1 0 62 63 1 0 63 64 2 0 64 65 1 0 65 66 2 0 66 67 1 0 66 68 1 0 68 69 2 0 16 70 1 0 70 71 1 0 70 72 1 0 69 63 1 0 1 73 1 0 1 74 1 0 1 75 1 0 2 76 1 0 2 77 1 0 3 78 1 6 4 79 1 0 4 80 1 0 4 81 1 0 5 82 1 1 6 83 1 0 8 84 1 0 11 85 1 1 12 86 1 0 12 87 1 0 12 88 1 0 13 89 1 0 16 90 1 6 17 91 1 0 20 92 1 1 21 93 1 0 21 94 1 0 21 95 1 0 22 96 1 0 25 97 1 0 25 98 1 0 26 99 1 0 29100 1 6 30101 1 0 30102 1 0 31103 1 0 31104 1 0 33105 1 0 33106 1 0 33107 1 0 34108 1 0 37109 1 6 38110 1 0 38111 1 0 39112 1 0 39113 1 0 41114 1 0 41115 1 0 43116 1 0 46117 1 6 47118 1 0 47119 1 0 48120 1 6 49121 1 0 49122 1 0 49123 1 0 50124 1 0 50125 1 0 50126 1 0 51127 1 0 54128 1 6 55129 1 0 55130 1 0 56131 1 0 57132 1 0 60133 1 6 61134 1 0 61135 1 0 62136 1 0 62137 1 0 64138 1 0 65139 1 0 67140 1 0 68141 1 0 69142 1 0 70143 1 6 71144 1 0 71145 1 0 71146 1 0 72147 1 0 M END 3D SDF for NP0023744 (Plantaricin A)Mrv1652307042108203D 147147 0 0 0 0 999 V2000 18.1861 -2.9050 0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8867 -2.6334 1.1733 C 0 0 1 0 0 0 0 0 0 0 0 0 15.9368 -1.8302 0.3124 C 0 0 1 0 0 0 0 0 0 0 0 0 15.6964 -2.6798 -0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6581 -1.6250 1.0855 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9656 -0.9090 2.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4099 0.1809 2.5459 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6914 -0.8585 0.3341 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4474 -1.2687 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0384 -2.4281 0.0549 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6079 -0.2941 -0.8735 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2940 0.3206 -2.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3201 -0.8027 -1.2863 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1662 -0.6705 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2129 -0.0953 0.6520 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8615 -1.2159 -0.9492 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8745 -0.9134 0.0726 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8669 0.0185 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8483 0.5640 -1.3757 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8327 0.3970 0.7838 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0232 -0.7540 1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9666 1.4510 0.2410 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3035 2.7885 0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3532 3.0023 1.2767 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 3.9548 0.1112 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3767 3.6931 -0.6058 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2466 2.9963 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3111 2.5397 1.1133 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0399 2.8321 -0.8666 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7216 4.1846 -0.7026 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0868 5.3243 -1.1605 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9459 6.8338 -0.9416 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1801 7.1147 0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8685 1.8287 -0.3109 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0036 1.3464 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1563 1.8398 -2.1900 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9330 0.3487 -0.5109 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6586 0.1363 0.9675 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6318 -0.8844 1.5474 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2671 -1.0912 2.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 -2.0138 3.7796 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3215 -0.4361 3.4871 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2855 0.7638 -0.7567 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4037 -0.0532 -0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3395 -1.2959 -0.9780 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7590 0.5229 -1.2378 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8122 1.9733 -0.9519 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0716 2.7216 -1.1757 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2335 2.3075 -0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8098 4.2270 -1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7041 -0.2619 -0.4871 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9343 -0.7648 -0.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2703 -0.5281 -2.1638 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8170 -1.5463 -0.1159 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.3396 -1.6570 1.2960 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.3070 -0.4390 1.9172 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1460 -1.0581 -0.2515 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0519 -0.5468 0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7777 -0.4285 1.8876 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4325 -0.0908 0.2590 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.7236 1.0724 1.1329 N 0 0 1 0 0 0 0 0 0 0 0 0 -14.4883 -1.1008 0.5230 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.3729 -2.3836 -0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0362 -2.6033 -1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9553 -3.8062 -2.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1882 -4.8241 -1.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1282 -6.0322 -2.2061 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5238 -4.6462 -0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6245 -3.4150 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0102 -2.6896 -1.1635 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5313 -3.3729 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 -3.2292 -1.5536 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8060 -3.6614 0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7765 -1.9751 0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9612 -3.1938 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4203 -3.6326 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1037 -2.1803 2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4228 -0.8719 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9748 -3.7401 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3566 -2.3181 -1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6555 -2.5886 -1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3005 -2.6465 1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6456 -1.2517 3.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0075 0.1387 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3406 0.5083 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2304 -0.2252 -2.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6545 0.3183 -2.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4820 1.4012 -1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2477 -1.2714 -2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6416 -0.7417 -1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9635 -1.4068 0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4164 0.8747 1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5507 -0.5719 2.2613 H 0 0 0 0 0 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3.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0381 -1.9020 4.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4079 1.8453 -0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9804 0.3799 -2.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0046 2.4828 -1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4652 2.1847 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3738 2.5948 -2.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0357 1.8085 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7325 3.2222 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8831 1.6930 0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0257 4.5653 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7385 4.3877 -1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4585 4.7728 -1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4361 -0.4760 0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7749 -2.6399 -0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0361 -2.3244 1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3244 -2.1428 1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9428 -0.5228 2.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5137 -1.1143 -1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4355 0.2123 -0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8505 1.5143 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2927 1.7667 0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4714 -0.5717 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5118 -1.3098 1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6242 -1.7855 -1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4605 -3.9956 -2.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8066 -6.7774 -2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9291 -5.4316 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1077 -3.2451 1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7354 -2.8998 -1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9759 -2.6271 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2973 -4.1238 -0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6760 -3.8757 0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1140 -2.5166 -1.5571 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 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 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0 0 0 12 87 1 0 0 0 0 12 88 1 0 0 0 0 13 89 1 0 0 0 0 16 90 1 6 0 0 0 17 91 1 0 0 0 0 20 92 1 1 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 0 0 0 0 25 98 1 0 0 0 0 26 99 1 0 0 0 0 29100 1 6 0 0 0 30101 1 0 0 0 0 30102 1 0 0 0 0 31103 1 0 0 0 0 31104 1 0 0 0 0 33105 1 0 0 0 0 33106 1 0 0 0 0 33107 1 0 0 0 0 34108 1 0 0 0 0 37109 1 6 0 0 0 38110 1 0 0 0 0 38111 1 0 0 0 0 39112 1 0 0 0 0 39113 1 0 0 0 0 41114 1 0 0 0 0 41115 1 0 0 0 0 43116 1 0 0 0 0 46117 1 6 0 0 0 47118 1 0 0 0 0 47119 1 0 0 0 0 48120 1 6 0 0 0 49121 1 0 0 0 0 49122 1 0 0 0 0 49123 1 0 0 0 0 50124 1 0 0 0 0 50125 1 0 0 0 0 50126 1 0 0 0 0 51127 1 0 0 0 0 54128 1 6 0 0 0 55129 1 0 0 0 0 55130 1 0 0 0 0 56131 1 0 0 0 0 57132 1 0 0 0 0 60133 1 6 0 0 0 61134 1 0 0 0 0 61135 1 0 0 0 0 62136 1 0 0 0 0 62137 1 0 0 0 0 64138 1 0 0 0 0 65139 1 0 0 0 0 67140 1 0 0 0 0 68141 1 0 0 0 0 69142 1 0 0 0 0 70143 1 6 0 0 0 71144 1 0 0 0 0 71145 1 0 0 0 0 71146 1 0 0 0 0 72147 1 0 0 0 0 M END > <DATABASE_ID> NP0023744 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]([H])(N([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C([H])=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C46H75N11O14S/c1-9-24(4)34(21-58)55-39(64)26(6)51-46(71)38(27(7)60)57-40(65)25(5)50-37(63)20-49-42(67)32(16-17-72-8)53-43(68)31(14-15-36(48)62)52-44(69)33(18-23(2)3)54-45(70)35(22-59)56-41(66)30(47)19-28-10-12-29(61)13-11-28/h10-13,21,23-27,30-35,38,59-61H,9,14-20,22,47H2,1-8H3,(H2,48,62)(H,49,67)(H,50,63)(H,51,71)(H,52,69)(H,53,68)(H,54,70)(H,55,64)(H,56,66)(H,57,65)/t24-,25+,26-,27-,30-,31-,32+,33+,34-,35-,38-/m1/s1 > <INCHI_KEY> XWJYGTDYKZLURA-UHFFFAOYSA-N > <FORMULA> C46H75N11O14S > <MOLECULAR_WEIGHT> 1038.23 > <EXACT_MASS> 1037.521567313 > <JCHEM_ACCEPTOR_COUNT> 15 > <JCHEM_ATOM_COUNT> 147 > <JCHEM_AVERAGE_POLARIZABILITY> 110.2425382225452 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 14 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-2-[(2S)-2-[(2R)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]-4-methylpentanamido]-N-[(1S)-1-[({[(1S)-1-{[(1R,2R)-2-hydroxy-1-{[(1R)-1-{[(2S,3R)-3-methyl-1-oxopentan-2-yl]carbamoyl}ethyl]carbamoyl}propyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]-3-(methylsulfanyl)propyl]pentanediamide > <ALOGPS_LOGP> 0.06 > <JCHEM_LOGP> -4.523002640272951 > <ALOGPS_LOGS> -4.71 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 11.461550452709442 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.505958033196269 > <JCHEM_PKA_STRONGEST_BASIC> 7.726891285960146 > <JCHEM_POLAR_SURFACE_AREA> 408.77 > <JCHEM_REFRACTIVITY> 261.83220000000006 > <JCHEM_ROTATABLE_BOND_COUNT> 33 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.02e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-2-[(2S)-2-[(2R)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]-4-methylpentanamido]-N-[(1S)-1-[({[(1S)-1-{[(1R,2R)-2-hydroxy-1-{[(1R)-1-{[(2S,3R)-3-methyl-1-oxopentan-2-yl]carbamoyl}ethyl]carbamoyl}propyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]-3-(methylsulfanyl)propyl]pentanediamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0023744 (Plantaricin A)RDKit 3D 147147 0 0 0 0 0 0 0 0999 V2000 18.1861 -2.9050 0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8867 -2.6334 1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9368 -1.8302 0.3124 C 0 0 1 0 0 0 0 0 0 0 0 0 15.6964 -2.6798 -0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6581 -1.6250 1.0855 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9656 -0.9090 2.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4099 0.1809 2.5459 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6914 -0.8585 0.3341 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4474 -1.2687 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0384 -2.4281 0.0549 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6079 -0.2941 -0.8735 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2940 0.3206 -2.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3201 -0.8027 -1.2863 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1662 -0.6705 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2129 -0.0953 0.6520 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8615 -1.2159 -0.9492 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8745 -0.9134 0.0726 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8669 0.0185 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8483 0.5640 -1.3757 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8327 0.3970 0.7838 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0232 -0.7540 1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9666 1.4510 0.2410 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3035 2.7885 0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3532 3.0023 1.2767 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 3.9548 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3767 3.6931 -0.6058 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2466 2.9963 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3111 2.5397 1.1133 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0399 2.8321 -0.8666 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7216 4.1846 -0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0868 5.3243 -1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9459 6.8338 -0.9416 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1801 7.1147 0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8685 1.8287 -0.3109 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0036 1.3464 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1563 1.8398 -2.1900 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9330 0.3487 -0.5109 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6586 0.1363 0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6318 -0.8844 1.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2671 -1.0912 2.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 -2.0138 3.7796 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3215 -0.4361 3.4871 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2855 0.7638 -0.7567 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4037 -0.0532 -0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3395 -1.2959 -0.9780 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7590 0.5229 -1.2378 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8122 1.9733 -0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0716 2.7216 -1.1757 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2335 2.3075 -0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8098 4.2270 -1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7041 -0.2619 -0.4871 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9343 -0.7648 -0.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2703 -0.5281 -2.1638 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8170 -1.5463 -0.1159 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.3396 -1.6570 1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3070 -0.4390 1.9172 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1460 -1.0581 -0.2515 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0519 -0.5468 0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7777 -0.4285 1.8876 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4325 -0.0908 0.2590 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.7236 1.0724 1.1329 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.4883 -1.1008 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3729 -2.3836 -0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0362 -2.6033 -1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9553 -3.8062 -2.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1882 -4.8241 -1.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1282 -6.0322 -2.2061 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5238 -4.6462 -0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6245 -3.4150 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0102 -2.6896 -1.1635 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5313 -3.3729 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 -3.2292 -1.5536 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8060 -3.6614 0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7765 -1.9751 0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9612 -3.1938 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4203 -3.6326 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1037 -2.1803 2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4228 -0.8719 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9748 -3.7401 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3566 -2.3181 -1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6555 -2.5886 -1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3005 -2.6465 1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6456 -1.2517 3.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0075 0.1387 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3406 0.5083 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2304 -0.2252 -2.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6545 0.3183 -2.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4820 1.4012 -1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2477 -1.2714 -2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6416 -0.7417 -1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9635 -1.4068 0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4164 0.8747 1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5507 -0.5719 2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2054 -0.9625 0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6635 -1.6613 1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1481 1.2528 -0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2669 4.5227 -0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3540 4.6423 0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3032 4.0054 -1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1865 2.6964 -1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9789 4.2808 0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6573 4.1085 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 5.5241 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4252 5.2715 -2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5905 8.0150 1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7765 6.2640 1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2642 7.2330 1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6953 1.4378 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8304 -0.6711 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6451 -0.2773 1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8030 1.0767 1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5111 -1.7987 0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6778 -0.4580 1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4069 -2.8162 3.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 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0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4714 -0.5717 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5118 -1.3098 1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6242 -1.7855 -1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4605 -3.9956 -2.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8066 -6.7774 -2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9291 -5.4316 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1077 -3.2451 1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7354 -2.8998 -1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9759 -2.6271 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2973 -4.1238 -0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6760 -3.8757 0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1140 -2.5166 -1.5571 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 2 0 5 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 29 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 40 42 2 0 37 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 54 57 1 0 57 58 1 0 58 59 2 0 58 60 1 0 60 61 1 0 60 62 1 0 62 63 1 0 63 64 2 0 64 65 1 0 65 66 2 0 66 67 1 0 66 68 1 0 68 69 2 0 16 70 1 0 70 71 1 0 70 72 1 0 69 63 1 0 1 73 1 0 1 74 1 0 1 75 1 0 2 76 1 0 2 77 1 0 3 78 1 6 4 79 1 0 4 80 1 0 4 81 1 0 5 82 1 1 6 83 1 0 8 84 1 0 11 85 1 1 12 86 1 0 12 87 1 0 12 88 1 0 13 89 1 0 16 90 1 6 17 91 1 0 20 92 1 1 21 93 1 0 21 94 1 0 21 95 1 0 22 96 1 0 25 97 1 0 25 98 1 0 26 99 1 0 29100 1 6 30101 1 0 30102 1 0 31103 1 0 31104 1 0 33105 1 0 33106 1 0 33107 1 0 34108 1 0 37109 1 6 38110 1 0 38111 1 0 39112 1 0 39113 1 0 41114 1 0 41115 1 0 43116 1 0 46117 1 6 47118 1 0 47119 1 0 48120 1 6 49121 1 0 49122 1 0 49123 1 0 50124 1 0 50125 1 0 50126 1 0 51127 1 0 54128 1 6 55129 1 0 55130 1 0 56131 1 0 57132 1 0 60133 1 6 61134 1 0 61135 1 0 62136 1 0 62137 1 0 64138 1 0 65139 1 0 67140 1 0 68141 1 0 69142 1 0 70143 1 6 71144 1 0 71145 1 0 71146 1 0 72147 1 0 M END PDB for NP0023744 (Plantaricin A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 18.186 -2.905 0.406 0.00 0.00 C+0 HETATM 2 C UNK 0 16.887 -2.633 1.173 0.00 0.00 C+0 HETATM 3 C UNK 0 15.937 -1.830 0.312 0.00 0.00 C+0 HETATM 4 C UNK 0 15.696 -2.680 -0.926 0.00 0.00 C+0 HETATM 5 C UNK 0 14.658 -1.625 1.085 0.00 0.00 C+0 HETATM 6 C UNK 0 14.966 -0.909 2.336 0.00 0.00 C+0 HETATM 7 O UNK 0 14.410 0.181 2.546 0.00 0.00 O+0 HETATM 8 N UNK 0 13.691 -0.859 0.334 0.00 0.00 N+0 HETATM 9 C UNK 0 12.447 -1.269 -0.136 0.00 0.00 C+0 HETATM 10 O UNK 0 12.038 -2.428 0.055 0.00 0.00 O+0 HETATM 11 C UNK 0 11.608 -0.294 -0.874 0.00 0.00 C+0 HETATM 12 C UNK 0 12.294 0.321 -2.058 0.00 0.00 C+0 HETATM 13 N UNK 0 10.320 -0.803 -1.286 0.00 0.00 N+0 HETATM 14 C UNK 0 9.166 -0.671 -0.480 0.00 0.00 C+0 HETATM 15 O UNK 0 9.213 -0.095 0.652 0.00 0.00 O+0 HETATM 16 C UNK 0 7.862 -1.216 -0.949 0.00 0.00 C+0 HETATM 17 N UNK 0 6.875 -0.913 0.073 0.00 0.00 N+0 HETATM 18 C UNK 0 5.867 0.019 -0.212 0.00 0.00 C+0 HETATM 19 O UNK 0 5.848 0.564 -1.376 0.00 0.00 O+0 HETATM 20 C UNK 0 4.833 0.397 0.784 0.00 0.00 C+0 HETATM 21 C UNK 0 4.023 -0.754 1.258 0.00 0.00 C+0 HETATM 22 N UNK 0 3.967 1.451 0.241 0.00 0.00 N+0 HETATM 23 C UNK 0 4.303 2.789 0.550 0.00 0.00 C+0 HETATM 24 O UNK 0 5.353 3.002 1.277 0.00 0.00 O+0 HETATM 25 C UNK 0 3.566 3.955 0.111 0.00 0.00 C+0 HETATM 26 N UNK 0 2.377 3.693 -0.606 0.00 0.00 N+0 HETATM 27 C UNK 0 1.247 2.996 -0.063 0.00 0.00 C+0 HETATM 28 O UNK 0 1.311 2.540 1.113 0.00 0.00 O+0 HETATM 29 C UNK 0 0.040 2.832 -0.867 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.722 4.185 -0.703 0.00 0.00 C+0 HETATM 31 C UNK 0 0.087 5.324 -1.161 0.00 0.00 C+0 HETATM 32 S UNK 0 -0.946 6.834 -0.942 0.00 0.00 S+0 HETATM 33 C UNK 0 -1.180 7.115 0.858 0.00 0.00 C+0 HETATM 34 N UNK 0 -0.869 1.829 -0.311 0.00 0.00 N+0 HETATM 35 C UNK 0 -2.004 1.346 -1.054 0.00 0.00 C+0 HETATM 36 O UNK 0 -2.156 1.840 -2.190 0.00 0.00 O+0 HETATM 37 C UNK 0 -2.933 0.349 -0.511 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.659 0.136 0.968 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.632 -0.884 1.547 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.267 -1.091 2.974 0.00 0.00 C+0 HETATM 41 N UNK 0 -3.964 -2.014 3.780 0.00 0.00 N+0 HETATM 42 O UNK 0 -2.321 -0.436 3.487 0.00 0.00 O+0 HETATM 43 N UNK 0 -4.285 0.764 -0.757 0.00 0.00 N+0 HETATM 44 C UNK 0 -5.404 -0.053 -0.982 0.00 0.00 C+0 HETATM 45 O UNK 0 -5.340 -1.296 -0.978 0.00 0.00 O+0 HETATM 46 C UNK 0 -6.759 0.523 -1.238 0.00 0.00 C+0 HETATM 47 C UNK 0 -6.812 1.973 -0.952 0.00 0.00 C+0 HETATM 48 C UNK 0 -8.072 2.722 -1.176 0.00 0.00 C+0 HETATM 49 C UNK 0 -9.233 2.308 -0.347 0.00 0.00 C+0 HETATM 50 C UNK 0 -7.810 4.227 -1.032 0.00 0.00 C+0 HETATM 51 N UNK 0 -7.704 -0.262 -0.487 0.00 0.00 N+0 HETATM 52 C UNK 0 -8.934 -0.765 -0.980 0.00 0.00 C+0 HETATM 53 O UNK 0 -9.270 -0.528 -2.164 0.00 0.00 O+0 HETATM 54 C UNK 0 -9.817 -1.546 -0.116 0.00 0.00 C+0 HETATM 55 C UNK 0 -9.340 -1.657 1.296 0.00 0.00 C+0 HETATM 56 O UNK 0 -9.307 -0.439 1.917 0.00 0.00 O+0 HETATM 57 N UNK 0 -11.146 -1.058 -0.252 0.00 0.00 N+0 HETATM 58 C UNK 0 -12.052 -0.547 0.656 0.00 0.00 C+0 HETATM 59 O UNK 0 -11.778 -0.429 1.888 0.00 0.00 O+0 HETATM 60 C UNK 0 -13.432 -0.091 0.259 0.00 0.00 C+0 HETATM 61 N UNK 0 -13.724 1.072 1.133 0.00 0.00 N+0 HETATM 62 C UNK 0 -14.488 -1.101 0.523 0.00 0.00 C+0 HETATM 63 C UNK 0 -14.373 -2.384 -0.174 0.00 0.00 C+0 HETATM 64 C UNK 0 -15.036 -2.603 -1.380 0.00 0.00 C+0 HETATM 65 C UNK 0 -14.955 -3.806 -2.050 0.00 0.00 C+0 HETATM 66 C UNK 0 -14.188 -4.824 -1.497 0.00 0.00 C+0 HETATM 67 O UNK 0 -14.128 -6.032 -2.206 0.00 0.00 O+0 HETATM 68 C UNK 0 -13.524 -4.646 -0.317 0.00 0.00 C+0 HETATM 69 C UNK 0 -13.624 -3.415 0.340 0.00 0.00 C+0 HETATM 70 C UNK 0 8.010 -2.690 -1.163 0.00 0.00 C+0 HETATM 71 C UNK 0 8.531 -3.373 0.089 0.00 0.00 C+0 HETATM 72 O UNK 0 6.792 -3.229 -1.554 0.00 0.00 O+0 HETATM 73 H UNK 0 18.806 -3.661 0.920 0.00 0.00 H+0 HETATM 74 H UNK 0 18.776 -1.975 0.341 0.00 0.00 H+0 HETATM 75 H UNK 0 17.961 -3.194 -0.644 0.00 0.00 H+0 HETATM 76 H UNK 0 16.420 -3.633 1.334 0.00 0.00 H+0 HETATM 77 H UNK 0 17.104 -2.180 2.148 0.00 0.00 H+0 HETATM 78 H UNK 0 16.423 -0.872 0.055 0.00 0.00 H+0 HETATM 79 H UNK 0 15.975 -3.740 -0.746 0.00 0.00 H+0 HETATM 80 H UNK 0 16.357 -2.318 -1.754 0.00 0.00 H+0 HETATM 81 H UNK 0 14.656 -2.589 -1.306 0.00 0.00 H+0 HETATM 82 H UNK 0 14.300 -2.647 1.351 0.00 0.00 H+0 HETATM 83 H UNK 0 15.646 -1.252 3.108 0.00 0.00 H+0 HETATM 84 H UNK 0 14.008 0.139 0.124 0.00 0.00 H+0 HETATM 85 H UNK 0 11.341 0.508 -0.088 0.00 0.00 H+0 HETATM 86 H UNK 0 13.230 -0.225 -2.329 0.00 0.00 H+0 HETATM 87 H UNK 0 11.655 0.318 -2.979 0.00 0.00 H+0 HETATM 88 H UNK 0 12.482 1.401 -1.828 0.00 0.00 H+0 HETATM 89 H UNK 0 10.248 -1.271 -2.195 0.00 0.00 H+0 HETATM 90 H UNK 0 7.642 -0.742 -1.914 0.00 0.00 H+0 HETATM 91 H UNK 0 6.963 -1.407 0.966 0.00 0.00 H+0 HETATM 92 H UNK 0 5.416 0.875 1.639 0.00 0.00 H+0 HETATM 93 H UNK 0 3.551 -0.572 2.261 0.00 0.00 H+0 HETATM 94 H UNK 0 3.205 -0.963 0.511 0.00 0.00 H+0 HETATM 95 H UNK 0 4.664 -1.661 1.397 0.00 0.00 H+0 HETATM 96 H UNK 0 3.148 1.253 -0.353 0.00 0.00 H+0 HETATM 97 H UNK 0 4.267 4.523 -0.585 0.00 0.00 H+0 HETATM 98 H UNK 0 3.354 4.642 1.000 0.00 0.00 H+0 HETATM 99 H UNK 0 2.303 4.005 -1.598 0.00 0.00 H+0 HETATM 100 H UNK 0 0.187 2.696 -1.904 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.979 4.281 0.350 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.657 4.109 -1.316 0.00 0.00 H+0 HETATM 103 H UNK 0 0.969 5.524 -0.497 0.00 0.00 H+0 HETATM 104 H UNK 0 0.425 5.271 -2.191 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.591 8.015 1.117 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.777 6.264 1.421 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.264 7.233 1.002 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.695 1.438 0.628 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.830 -0.671 -1.019 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.645 -0.277 1.101 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.803 1.077 1.537 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.511 -1.799 0.995 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.678 -0.458 1.517 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.407 -2.816 3.310 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.038 -1.902 4.811 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.408 1.845 -0.755 0.00 0.00 H+0 HETATM 117 H UNK 0 -6.980 0.380 -2.344 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.005 2.483 -1.586 0.00 0.00 H+0 HETATM 119 H UNK 0 -6.465 2.185 0.089 0.00 0.00 H+0 HETATM 120 H UNK 0 -8.374 2.595 -2.279 0.00 0.00 H+0 HETATM 121 H UNK 0 -10.036 1.809 -0.930 0.00 0.00 H+0 HETATM 122 H UNK 0 -9.732 3.222 0.122 0.00 0.00 H+0 HETATM 123 H UNK 0 -8.883 1.693 0.485 0.00 0.00 H+0 HETATM 124 H UNK 0 -8.026 4.565 -0.005 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.739 4.388 -1.253 0.00 0.00 H+0 HETATM 126 H UNK 0 -8.459 4.773 -1.776 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.436 -0.476 0.512 0.00 0.00 H+0 HETATM 128 H UNK 0 -9.775 -2.640 -0.475 0.00 0.00 H+0 HETATM 129 H UNK 0 -10.036 -2.324 1.861 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.324 -2.143 1.360 0.00 0.00 H+0 HETATM 131 H UNK 0 -8.943 -0.523 2.840 0.00 0.00 H+0 HETATM 132 H UNK 0 -11.514 -1.114 -1.278 0.00 0.00 H+0 HETATM 133 H UNK 0 -13.435 0.212 -0.807 0.00 0.00 H+0 HETATM 134 H UNK 0 -12.851 1.514 1.485 0.00 0.00 H+0 HETATM 135 H UNK 0 -14.293 1.767 0.555 0.00 0.00 H+0 HETATM 136 H UNK 0 -15.471 -0.572 0.304 0.00 0.00 H+0 HETATM 137 H UNK 0 -14.512 -1.310 1.630 0.00 0.00 H+0 HETATM 138 H UNK 0 -15.624 -1.786 -1.785 0.00 0.00 H+0 HETATM 139 H UNK 0 -15.460 -3.996 -2.990 0.00 0.00 H+0 HETATM 140 H UNK 0 -14.807 -6.777 -2.042 0.00 0.00 H+0 HETATM 141 H UNK 0 -12.929 -5.432 0.118 0.00 0.00 H+0 HETATM 142 H UNK 0 -13.108 -3.245 1.267 0.00 0.00 H+0 HETATM 143 H UNK 0 8.735 -2.900 -1.974 0.00 0.00 H+0 HETATM 144 H UNK 0 8.976 -2.627 0.745 0.00 0.00 H+0 HETATM 145 H UNK 0 9.297 -4.124 -0.169 0.00 0.00 H+0 HETATM 146 H UNK 0 7.676 -3.876 0.603 0.00 0.00 H+0 HETATM 147 H UNK 0 6.114 -2.517 -1.557 0.00 0.00 H+0 CONECT 1 2 73 74 75 CONECT 2 1 3 76 77 CONECT 3 2 4 5 78 CONECT 4 3 79 80 81 CONECT 5 3 6 8 82 CONECT 6 5 7 83 CONECT 7 6 CONECT 8 5 9 84 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 13 85 CONECT 12 11 86 87 88 CONECT 13 11 14 89 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 70 90 CONECT 17 16 18 91 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 22 92 CONECT 21 20 93 94 95 CONECT 22 20 23 96 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 97 98 CONECT 26 25 27 99 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 34 100 CONECT 30 29 31 101 102 CONECT 31 30 32 103 104 CONECT 32 31 33 CONECT 33 32 105 106 107 CONECT 34 29 35 108 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 43 109 CONECT 38 37 39 110 111 CONECT 39 38 40 112 113 CONECT 40 39 41 42 CONECT 41 40 114 115 CONECT 42 40 CONECT 43 37 44 116 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 51 117 CONECT 47 46 48 118 119 CONECT 48 47 49 50 120 CONECT 49 48 121 122 123 CONECT 50 48 124 125 126 CONECT 51 46 52 127 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 57 128 CONECT 55 54 56 129 130 CONECT 56 55 131 CONECT 57 54 58 132 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 62 133 CONECT 61 60 134 135 CONECT 62 60 63 136 137 CONECT 63 62 64 69 CONECT 64 63 65 138 CONECT 65 64 66 139 CONECT 66 65 67 68 CONECT 67 66 140 CONECT 68 66 69 141 CONECT 69 68 63 142 CONECT 70 16 71 72 143 CONECT 71 70 144 145 146 CONECT 72 70 147 CONECT 73 1 CONECT 74 1 CONECT 75 1 CONECT 76 2 CONECT 77 2 CONECT 78 3 CONECT 79 4 CONECT 80 4 CONECT 81 4 CONECT 82 5 CONECT 83 6 CONECT 84 8 CONECT 85 11 CONECT 86 12 CONECT 87 12 CONECT 88 12 CONECT 89 13 CONECT 90 16 CONECT 91 17 CONECT 92 20 CONECT 93 21 CONECT 94 21 CONECT 95 21 CONECT 96 22 CONECT 97 25 CONECT 98 25 CONECT 99 26 CONECT 100 29 CONECT 101 30 CONECT 102 30 CONECT 103 31 CONECT 104 31 CONECT 105 33 CONECT 106 33 CONECT 107 33 CONECT 108 34 CONECT 109 37 CONECT 110 38 CONECT 111 38 CONECT 112 39 CONECT 113 39 CONECT 114 41 CONECT 115 41 CONECT 116 43 CONECT 117 46 CONECT 118 47 CONECT 119 47 CONECT 120 48 CONECT 121 49 CONECT 122 49 CONECT 123 49 CONECT 124 50 CONECT 125 50 CONECT 126 50 CONECT 127 51 CONECT 128 54 CONECT 129 55 CONECT 130 55 CONECT 131 56 CONECT 132 57 CONECT 133 60 CONECT 134 61 CONECT 135 61 CONECT 136 62 CONECT 137 62 CONECT 138 64 CONECT 139 65 CONECT 140 67 CONECT 141 68 CONECT 142 69 CONECT 143 70 CONECT 144 71 CONECT 145 71 CONECT 146 71 CONECT 147 72 MASTER 0 0 0 0 0 0 0 0 147 0 294 0 END SMILES for NP0023744 (Plantaricin A)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]([H])(N([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C([H])=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H] INCHI for NP0023744 (Plantaricin A)InChI=1S/C46H75N11O14S/c1-9-24(4)34(21-58)55-39(64)26(6)51-46(71)38(27(7)60)57-40(65)25(5)50-37(63)20-49-42(67)32(16-17-72-8)53-43(68)31(14-15-36(48)62)52-44(69)33(18-23(2)3)54-45(70)35(22-59)56-41(66)30(47)19-28-10-12-29(61)13-11-28/h10-13,21,23-27,30-35,38,59-61H,9,14-20,22,47H2,1-8H3,(H2,48,62)(H,49,67)(H,50,63)(H,51,71)(H,52,69)(H,53,68)(H,54,70)(H,55,64)(H,56,66)(H,57,65)/t24-,25+,26-,27-,30-,31-,32+,33+,34-,35-,38-/m1/s1 3D Structure for NP0023744 (Plantaricin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C46H75N11O14S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1038.2300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1037.52157 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R)-2-[(2S)-2-[(2R)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]-4-methylpentanamido]-N-[(1S)-1-[({[(1S)-1-{[(1R,2R)-2-hydroxy-1-{[(1R)-1-{[(2S,3R)-3-methyl-1-oxopentan-2-yl]carbamoyl}ethyl]carbamoyl}propyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]-3-(methylsulfanyl)propyl]pentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-2-[(2S)-2-[(2R)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]-4-methylpentanamido]-N-[(1S)-1-[({[(1S)-1-{[(1R,2R)-2-hydroxy-1-{[(1R)-1-{[(2S,3R)-3-methyl-1-oxopentan-2-yl]carbamoyl}ethyl]carbamoyl}propyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]-3-(methylsulfanyl)propyl]pentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC(C)C(NC(=O)C(C)NC(=O)C(NC(=O)C(C)NC(=O)CNC(=O)C(CCSC)NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)C=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C46H75N11O14S/c1-9-24(4)34(21-58)55-39(64)26(6)51-46(71)38(27(7)60)57-40(65)25(5)50-37(63)20-49-42(67)32(16-17-72-8)53-43(68)31(14-15-36(48)62)52-44(69)33(18-23(2)3)54-45(70)35(22-59)56-41(66)30(47)19-28-10-12-29(61)13-11-28/h10-13,21,23-27,30-35,38,59-61H,9,14-20,22,47H2,1-8H3,(H2,48,62)(H,49,67)(H,50,63)(H,51,71)(H,52,69)(H,53,68)(H,54,70)(H,55,64)(H,56,66)(H,57,65) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | XWJYGTDYKZLURA-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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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 | NPA017123 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78444727 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139587859 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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