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
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50125 1 0 0 0 0
50126 1 0 0 0 0
51127 1 0 0 0 0
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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
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-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
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-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
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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
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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
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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
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6.1140 -2.5166 -1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
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9 10 2 0
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13 14 1 0
14 15 2 0
14 16 1 0
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31 32 1 0
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29 34 1 0
34 35 1 0
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44 45 2 0
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70143 1 6
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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
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-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
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-7.8098 4.2270 -1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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-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
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-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
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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
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-2.2642 7.2330 1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.1140 -2.5166 -1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
> <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
-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
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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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