Showing NP-Card for Enterocin A (NP0023134)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:15:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:40:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023134 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Enterocin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Enterocin A is found in Enterococcus faecium. Enterocin A was first documented in 1996 (PMID: 8633865). Based on a literature review very few articles have been published on Enterocin A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023134 (Enterocin A)
Mrv1652307042108143D
149151 0 0 0 0 999 V2000
14.9242 -1.2708 2.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9354 -0.0562 1.5144 C 0 0 1 0 0 0 0 0 0 0 0 0
16.3262 0.1125 1.2198 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1868 -0.3409 0.2484 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6855 -1.5567 -0.3545 N 0 0 1 0 0 0 0 0 0 0 0 0
12.7333 -0.3049 0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0339 -1.2871 -0.0311 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9912 0.7322 1.0130 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5082 0.6806 1.0848 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0818 1.5025 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0495 2.2694 -0.4790 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8882 1.4118 -0.7857 N 0 0 1 0 0 0 0 0 0 0 0 0
7.6992 1.3248 -1.4203 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8150 0.4083 -2.6811 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0821 -0.9884 -2.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2096 -1.9951 -3.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4138 -3.1608 -2.5620 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4151 -2.8140 -1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2119 -1.5025 -1.0904 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4698 0.8475 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2834 1.1361 0.4977 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5641 0.0801 -1.4216 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2931 -0.5140 -1.0485 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2076 -1.9897 -1.1737 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1095 -2.6825 -0.3602 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2632 0.1641 -1.8191 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2786 1.4466 -1.8027 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2607 -0.4638 -2.5906 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3064 0.4473 -3.2772 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5013 1.0323 -2.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1848 2.0333 -2.4561 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5144 0.5017 -0.8772 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0562 0.7006 0.3974 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2170 -0.4047 1.3115 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9834 -1.6066 1.2324 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8570 -2.6450 0.1763 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1799 -2.3081 -1.2263 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5203 -1.8089 -1.3892 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.1285 1.7293 0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8454 2.8297 -0.1556 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4174 1.5902 0.8506 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4923 2.5802 0.8851 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7184 3.1848 -0.5353 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2573 2.2093 -1.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5817 1.2238 -2.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2180 0.4022 -3.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5373 0.5468 -3.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1668 -0.2932 -4.2652 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2299 1.5415 -2.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6262 2.3516 -1.7766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7529 1.8622 1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7438 0.7146 0.4602 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9114 2.1359 1.8296 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9649 1.1319 1.8110 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5636 -0.2458 2.1200 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7498 -1.1761 2.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1012 -2.0853 1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2583 -2.8769 1.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0478 -2.7547 2.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2036 -3.5454 2.6884 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6977 -1.8328 3.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5481 -1.0527 3.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0578 1.4230 0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7623 2.4728 1.1471 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4344 0.7022 -0.2376 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5865 0.9468 -1.0875 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.7968 0.3721 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7050 -0.2537 0.5927 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0880 0.4570 -1.0660 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.1398 -0.3076 -0.4078 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.2468 -0.4595 -1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1439 0.0762 -2.4735 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5830 0.2537 0.9246 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.5939 -0.7102 1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1098 -0.4628 2.7772 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.9858 -1.6988 0.8555 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0886 1.4689 2.2738 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7556 1.0069 3.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4817 2.8173 2.1088 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3568 -2.1158 1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5032 -1.0864 3.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8542 -1.5383 2.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5672 0.8119 2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4648 -0.0621 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4475 0.5420 -0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1679 -2.4049 -0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9227 -1.4363 -1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4500 1.5408 1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0968 -0.2925 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3524 2.2319 -1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3403 2.2903 -1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0737 0.5874 -3.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8065 0.8274 -3.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1682 -1.9670 -4.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5637 -3.6031 -0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1674 -0.9759 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7692 -0.1774 -2.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1041 -0.2831 0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1644 -2.2621 -0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2127 -2.3619 -2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6672 -2.7740 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1002 -1.4713 -2.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8682 1.2366 -3.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7081 -0.0887 -3.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1889 -0.4032 -0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7740 1.3879 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3626 0.0219 2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8858 -0.7756 1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0847 -1.5083 1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6877 -2.2306 2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1353 -3.1637 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5629 -3.5301 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4627 -1.7399 -1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2069 -3.3268 -1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9869 -1.5644 -0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0839 -2.3123 -2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6555 0.6545 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3163 3.4289 1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4278 4.0465 -0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8226 3.6587 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5216 1.0724 -1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6149 -0.3524 -3.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5757 -1.1313 -3.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2939 1.6574 -2.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2226 3.1286 -1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0167 2.9973 2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4476 1.4154 2.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0648 -0.3365 3.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8685 -0.7528 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4885 -2.2150 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5377 -3.5870 0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1047 -3.2474 2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3097 -1.7251 4.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2351 -0.3251 4.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8284 -0.0835 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7391 2.0731 -1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4410 0.5927 -2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3233 1.0131 -1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6384 -1.3067 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1636 -0.9960 -1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9969 1.2392 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7239 0.2808 1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6000 -0.8013 3.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9972 0.0487 2.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0072 1.4359 2.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9971 0.9817 4.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2698 0.0415 3.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4981 1.7487 3.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1864 3.3824 2.8636 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
2 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
13 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
23 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
33 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
49 50 2 0 0 0 0
42 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 2 0 0 0 0
54 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
70 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 2 0 0 0 0
9 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 1 0 0 0 0
19 15 1 0 0 0 0
50 44 1 0 0 0 0
62 56 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
2 83 1 1 0 0 0
3 84 1 0 0 0 0
4 85 1 6 0 0 0
5 86 1 0 0 0 0
5 87 1 0 0 0 0
8 88 1 0 0 0 0
9 89 1 6 0 0 0
12 90 1 0 0 0 0
13 91 1 6 0 0 0
14 92 1 0 0 0 0
14 93 1 0 0 0 0
16 94 1 0 0 0 0
18 95 1 0 0 0 0
19 96 1 0 0 0 0
22 97 1 0 0 0 0
23 98 1 1 0 0 0
24 99 1 0 0 0 0
24100 1 0 0 0 0
25101 1 0 0 0 0
28102 1 0 0 0 0
29103 1 0 0 0 0
29104 1 0 0 0 0
32105 1 0 0 0 0
33106 1 1 0 0 0
34107 1 0 0 0 0
34108 1 0 0 0 0
35109 1 0 0 0 0
35110 1 0 0 0 0
36111 1 0 0 0 0
36112 1 0 0 0 0
37113 1 0 0 0 0
37114 1 0 0 0 0
38115 1 0 0 0 0
38116 1 0 0 0 0
41117 1 0 0 0 0
42118 1 1 0 0 0
43119 1 0 0 0 0
43120 1 0 0 0 0
45121 1 0 0 0 0
46122 1 0 0 0 0
48123 1 0 0 0 0
49124 1 0 0 0 0
50125 1 0 0 0 0
53126 1 0 0 0 0
54127 1 1 0 0 0
55128 1 0 0 0 0
55129 1 0 0 0 0
57130 1 0 0 0 0
58131 1 0 0 0 0
60132 1 0 0 0 0
61133 1 0 0 0 0
62134 1 0 0 0 0
65135 1 0 0 0 0
66136 1 0 0 0 0
66137 1 0 0 0 0
69138 1 0 0 0 0
70139 1 1 0 0 0
71140 1 0 0 0 0
73141 1 0 0 0 0
73142 1 0 0 0 0
75143 1 0 0 0 0
75144 1 0 0 0 0
77145 1 1 0 0 0
78146 1 0 0 0 0
78147 1 0 0 0 0
78148 1 0 0 0 0
79149 1 0 0 0 0
M END
3D MOL for NP0023134 (Enterocin A)
RDKit 3D
149151 0 0 0 0 0 0 0 0999 V2000
14.9242 -1.2708 2.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9354 -0.0562 1.5144 C 0 0 1 0 0 0 0 0 0 0 0 0
16.3262 0.1125 1.2198 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1868 -0.3409 0.2484 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6855 -1.5567 -0.3545 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7333 -0.3049 0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0339 -1.2871 -0.0311 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9912 0.7322 1.0130 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5082 0.6806 1.0848 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0818 1.5025 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0495 2.2694 -0.4790 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8882 1.4118 -0.7857 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6992 1.3248 -1.4203 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8150 0.4083 -2.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0821 -0.9884 -2.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2096 -1.9951 -3.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4138 -3.1608 -2.5620 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4151 -2.8140 -1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2119 -1.5025 -1.0904 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4698 0.8475 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2834 1.1361 0.4977 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5641 0.0801 -1.4216 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2931 -0.5140 -1.0485 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2076 -1.9897 -1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1095 -2.6825 -0.3602 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2632 0.1641 -1.8191 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2786 1.4466 -1.8027 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2607 -0.4638 -2.5906 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3064 0.4473 -3.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5013 1.0323 -2.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1848 2.0333 -2.4561 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5144 0.5017 -0.8772 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0562 0.7006 0.3974 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2170 -0.4047 1.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9834 -1.6066 1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8570 -2.6450 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1799 -2.3081 -1.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5203 -1.8089 -1.3892 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1285 1.7293 0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8454 2.8297 -0.1556 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4174 1.5902 0.8506 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4923 2.5802 0.8851 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7184 3.1848 -0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2573 2.2093 -1.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5817 1.2238 -2.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2180 0.4022 -3.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5373 0.5468 -3.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1668 -0.2932 -4.2652 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2299 1.5415 -2.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6262 2.3516 -1.7766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7529 1.8622 1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7438 0.7146 0.4602 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9114 2.1359 1.8296 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9649 1.1319 1.8110 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5636 -0.2458 2.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7498 -1.1761 2.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1012 -2.0853 1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2583 -2.8769 1.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0478 -2.7547 2.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2036 -3.5454 2.6884 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6977 -1.8328 3.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5481 -1.0527 3.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0578 1.4230 0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7623 2.4728 1.1471 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4344 0.7022 -0.2376 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5865 0.9468 -1.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7968 0.3721 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7050 -0.2537 0.5927 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0880 0.4570 -1.0660 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.1398 -0.3076 -0.4078 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.2468 -0.4595 -1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1439 0.0762 -2.4735 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5830 0.2537 0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5939 -0.7102 1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1098 -0.4628 2.7772 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.9858 -1.6988 0.8555 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0886 1.4689 2.2738 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7556 1.0069 3.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4817 2.8173 2.1088 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3568 -2.1158 1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5032 -1.0864 3.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8542 -1.5383 2.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5672 0.8119 2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4648 -0.0621 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4475 0.5420 -0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1679 -2.4049 -0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9227 -1.4363 -1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4500 1.5408 1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0968 -0.2925 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3524 2.2319 -1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3403 2.2903 -1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0737 0.5874 -3.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8065 0.8274 -3.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1682 -1.9670 -4.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5637 -3.6031 -0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1674 -0.9759 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7692 -0.1774 -2.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1041 -0.2831 0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1644 -2.2621 -0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2127 -2.3619 -2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6672 -2.7740 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1002 -1.4713 -2.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8682 1.2366 -3.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7081 -0.0887 -3.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1889 -0.4032 -0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7740 1.3879 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3626 0.0219 2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8858 -0.7756 1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0847 -1.5083 1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6877 -2.2306 2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1353 -3.1637 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5629 -3.5301 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4627 -1.7399 -1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2069 -3.3268 -1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9869 -1.5644 -0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0839 -2.3123 -2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6555 0.6545 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3163 3.4289 1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4278 4.0465 -0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8226 3.6587 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5216 1.0724 -1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6149 -0.3524 -3.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5757 -1.1313 -3.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2939 1.6574 -2.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2226 3.1286 -1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0167 2.9973 2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4476 1.4154 2.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0648 -0.3365 3.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8685 -0.7528 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4885 -2.2150 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5377 -3.5870 0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1047 -3.2474 2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3097 -1.7251 4.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2351 -0.3251 4.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8284 -0.0835 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7391 2.0731 -1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4410 0.5927 -2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3233 1.0131 -1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6384 -1.3067 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1636 -0.9960 -1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9969 1.2392 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7239 0.2808 1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6000 -0.8013 3.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9972 0.0487 2.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0072 1.4359 2.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9971 0.9817 4.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2698 0.0415 3.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4981 1.7487 3.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1864 3.3824 2.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
13 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
23 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
33 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 2 0
45 46 1 0
46 47 2 0
47 48 1 0
47 49 1 0
49 50 2 0
42 51 1 0
51 52 2 0
51 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 2 0
57 58 1 0
58 59 2 0
59 60 1 0
59 61 1 0
61 62 2 0
54 63 1 0
63 64 2 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 2 0
67 69 1 0
69 70 1 0
70 71 1 0
71 72 2 0
70 73 1 0
73 74 1 0
74 75 1 0
74 76 2 0
9 77 1 0
77 78 1 0
77 79 1 0
19 15 1 0
50 44 1 0
62 56 1 0
1 80 1 0
1 81 1 0
1 82 1 0
2 83 1 1
3 84 1 0
4 85 1 6
5 86 1 0
5 87 1 0
8 88 1 0
9 89 1 6
12 90 1 0
13 91 1 6
14 92 1 0
14 93 1 0
16 94 1 0
18 95 1 0
19 96 1 0
22 97 1 0
23 98 1 1
24 99 1 0
24100 1 0
25101 1 0
28102 1 0
29103 1 0
29104 1 0
32105 1 0
33106 1 1
34107 1 0
34108 1 0
35109 1 0
35110 1 0
36111 1 0
36112 1 0
37113 1 0
37114 1 0
38115 1 0
38116 1 0
41117 1 0
42118 1 1
43119 1 0
43120 1 0
45121 1 0
46122 1 0
48123 1 0
49124 1 0
50125 1 0
53126 1 0
54127 1 1
55128 1 0
55129 1 0
57130 1 0
58131 1 0
60132 1 0
61133 1 0
62134 1 0
65135 1 0
66136 1 0
66137 1 0
69138 1 0
70139 1 1
71140 1 0
73141 1 0
73142 1 0
75143 1 0
75144 1 0
77145 1 1
78146 1 0
78147 1 0
78148 1 0
79149 1 0
M END
3D SDF for NP0023134 (Enterocin A)
Mrv1652307042108143D
149151 0 0 0 0 999 V2000
14.9242 -1.2708 2.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9354 -0.0562 1.5144 C 0 0 1 0 0 0 0 0 0 0 0 0
16.3262 0.1125 1.2198 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1868 -0.3409 0.2484 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6855 -1.5567 -0.3545 N 0 0 1 0 0 0 0 0 0 0 0 0
12.7333 -0.3049 0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0339 -1.2871 -0.0311 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9912 0.7322 1.0130 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5082 0.6806 1.0848 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0818 1.5025 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0495 2.2694 -0.4790 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8882 1.4118 -0.7857 N 0 0 1 0 0 0 0 0 0 0 0 0
7.6992 1.3248 -1.4203 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8150 0.4083 -2.6811 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0821 -0.9884 -2.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2096 -1.9951 -3.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4138 -3.1608 -2.5620 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4151 -2.8140 -1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2119 -1.5025 -1.0904 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4698 0.8475 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2834 1.1361 0.4977 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5641 0.0801 -1.4216 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2931 -0.5140 -1.0485 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2076 -1.9897 -1.1737 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1095 -2.6825 -0.3602 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2632 0.1641 -1.8191 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2786 1.4466 -1.8027 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2607 -0.4638 -2.5906 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3064 0.4473 -3.2772 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5013 1.0323 -2.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1848 2.0333 -2.4561 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5144 0.5017 -0.8772 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0562 0.7006 0.3974 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2170 -0.4047 1.3115 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9834 -1.6066 1.2324 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8570 -2.6450 0.1763 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1799 -2.3081 -1.2263 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5203 -1.8089 -1.3892 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.1285 1.7293 0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8454 2.8297 -0.1556 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4174 1.5902 0.8506 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4923 2.5802 0.8851 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7184 3.1848 -0.5353 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2573 2.2093 -1.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5817 1.2238 -2.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2180 0.4022 -3.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5373 0.5468 -3.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1668 -0.2932 -4.2652 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2299 1.5415 -2.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6262 2.3516 -1.7766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7529 1.8622 1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7438 0.7146 0.4602 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9114 2.1359 1.8296 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9649 1.1319 1.8110 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5636 -0.2458 2.1200 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7498 -1.1761 2.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1012 -2.0853 1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2583 -2.8769 1.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0478 -2.7547 2.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2036 -3.5454 2.6884 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6977 -1.8328 3.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5481 -1.0527 3.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0578 1.4230 0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7623 2.4728 1.1471 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4344 0.7022 -0.2376 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5865 0.9468 -1.0875 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.7968 0.3721 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7050 -0.2537 0.5927 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0880 0.4570 -1.0660 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.1398 -0.3076 -0.4078 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.2468 -0.4595 -1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1439 0.0762 -2.4735 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5830 0.2537 0.9246 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.5939 -0.7102 1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1098 -0.4628 2.7772 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.9858 -1.6988 0.8555 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0886 1.4689 2.2738 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7556 1.0069 3.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4817 2.8173 2.1088 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3568 -2.1158 1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5032 -1.0864 3.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8542 -1.5383 2.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5672 0.8119 2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4648 -0.0621 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4475 0.5420 -0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1679 -2.4049 -0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9227 -1.4363 -1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4500 1.5408 1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0968 -0.2925 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3524 2.2319 -1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3403 2.2903 -1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0737 0.5874 -3.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8065 0.8274 -3.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1682 -1.9670 -4.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5637 -3.6031 -0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1674 -0.9759 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7692 -0.1774 -2.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1041 -0.2831 0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1644 -2.2621 -0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2127 -2.3619 -2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6672 -2.7740 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1002 -1.4713 -2.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8682 1.2366 -3.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7081 -0.0887 -3.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1889 -0.4032 -0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7740 1.3879 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3626 0.0219 2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8858 -0.7756 1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0847 -1.5083 1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6877 -2.2306 2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1353 -3.1637 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5629 -3.5301 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4627 -1.7399 -1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2069 -3.3268 -1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9869 -1.5644 -0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0839 -2.3123 -2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6555 0.6545 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3163 3.4289 1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4278 4.0465 -0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8226 3.6587 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5216 1.0724 -1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6149 -0.3524 -3.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5757 -1.1313 -3.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2939 1.6574 -2.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2226 3.1286 -1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0167 2.9973 2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4476 1.4154 2.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0648 -0.3365 3.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8685 -0.7528 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4885 -2.2150 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5377 -3.5870 0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1047 -3.2474 2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3097 -1.7251 4.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2351 -0.3251 4.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8284 -0.0835 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7391 2.0731 -1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4410 0.5927 -2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3233 1.0131 -1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6384 -1.3067 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1636 -0.9960 -1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9969 1.2392 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7239 0.2808 1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6000 -0.8013 3.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9972 0.0487 2.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0072 1.4359 2.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9971 0.9817 4.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2698 0.0415 3.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4981 1.7487 3.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1864 3.3824 2.8636 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
2 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
13 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
23 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
33 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
49 50 2 0 0 0 0
42 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 2 0 0 0 0
54 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
70 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 2 0 0 0 0
9 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 1 0 0 0 0
19 15 1 0 0 0 0
50 44 1 0 0 0 0
62 56 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
2 83 1 1 0 0 0
3 84 1 0 0 0 0
4 85 1 6 0 0 0
5 86 1 0 0 0 0
5 87 1 0 0 0 0
8 88 1 0 0 0 0
9 89 1 6 0 0 0
12 90 1 0 0 0 0
13 91 1 6 0 0 0
14 92 1 0 0 0 0
14 93 1 0 0 0 0
16 94 1 0 0 0 0
18 95 1 0 0 0 0
19 96 1 0 0 0 0
22 97 1 0 0 0 0
23 98 1 1 0 0 0
24 99 1 0 0 0 0
24100 1 0 0 0 0
25101 1 0 0 0 0
28102 1 0 0 0 0
29103 1 0 0 0 0
29104 1 0 0 0 0
32105 1 0 0 0 0
33106 1 1 0 0 0
34107 1 0 0 0 0
34108 1 0 0 0 0
35109 1 0 0 0 0
35110 1 0 0 0 0
36111 1 0 0 0 0
36112 1 0 0 0 0
37113 1 0 0 0 0
37114 1 0 0 0 0
38115 1 0 0 0 0
38116 1 0 0 0 0
41117 1 0 0 0 0
42118 1 1 0 0 0
43119 1 0 0 0 0
43120 1 0 0 0 0
45121 1 0 0 0 0
46122 1 0 0 0 0
48123 1 0 0 0 0
49124 1 0 0 0 0
50125 1 0 0 0 0
53126 1 0 0 0 0
54127 1 1 0 0 0
55128 1 0 0 0 0
55129 1 0 0 0 0
57130 1 0 0 0 0
58131 1 0 0 0 0
60132 1 0 0 0 0
61133 1 0 0 0 0
62134 1 0 0 0 0
65135 1 0 0 0 0
66136 1 0 0 0 0
66137 1 0 0 0 0
69138 1 0 0 0 0
70139 1 1 0 0 0
71140 1 0 0 0 0
73141 1 0 0 0 0
73142 1 0 0 0 0
75143 1 0 0 0 0
75144 1 0 0 0 0
77145 1 1 0 0 0
78146 1 0 0 0 0
78147 1 0 0 0 0
78148 1 0 0 0 0
79149 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023134
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])[C@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C([H])=O)C([H])([H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C49H70N14O16/c1-25(66)41(52)48(78)63-42(26(2)67)49(79)61-36(17-29-19-53-24-56-29)47(77)62-37(23-65)44(74)55-21-40(72)58-33(5-3-4-14-50)45(75)60-35(16-28-8-12-32(69)13-9-28)46(76)59-34(15-27-6-10-31(68)11-7-27)43(73)54-20-39(71)57-30(22-64)18-38(51)70/h6-13,19,22,24-26,30,33-37,41-42,65-69H,3-5,14-18,20-21,23,50,52H2,1-2H3,(H2,51,70)(H,53,56)(H,54,73)(H,55,74)(H,57,71)(H,58,72)(H,59,76)(H,60,75)(H,61,79)(H,62,77)(H,63,78)/t25-,26-,30+,33-,34-,35+,36+,37-,41-,42+/m1/s1
> <INCHI_KEY>
UDJYWZUEIHCKKJ-UHFFFAOYSA-N
> <FORMULA>
C49H70N14O16
> <MOLECULAR_WEIGHT>
1111.181
> <EXACT_MASS>
1110.50942223
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
149
> <JCHEM_AVERAGE_POLARIZABILITY>
111.62505463804237
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-amino-2-{2-[(2R)-2-[(2S)-2-[(2S,3R)-2-[(2R,3R)-2-amino-3-hydroxybutanamido]-3-hydroxybutanamido]-3-(1H-imidazol-5-yl)propanamido]-3-hydroxypropanamido]acetamido}-N-[(1S)-1-({1-[({[(2S)-1-carbamoyl-3-oxopropan-2-yl]carbamoyl}methyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]hexanamide
> <ALOGPS_LOGP>
-1.47
> <JCHEM_LOGP>
-9.822487431354004
> <ALOGPS_LOGS>
-4.02
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
9.696859266893814
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.168776902519092
> <JCHEM_PKA_STRONGEST_BASIC>
10.318796365787636
> <JCHEM_POLAR_SURFACE_AREA>
503.92999999999984
> <JCHEM_REFRACTIVITY>
275.6607
> <JCHEM_ROTATABLE_BOND_COUNT>
34
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.05e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-amino-2-{2-[(2R)-2-[(2S)-2-[(2S,3R)-2-[(2R,3R)-2-amino-3-hydroxybutanamido]-3-hydroxybutanamido]-3-(3H-imidazol-4-yl)propanamido]-3-hydroxypropanamido]acetamido}-N-[(1S)-1-({1-[({[(2S)-1-carbamoyl-3-oxopropan-2-yl]carbamoyl}methyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]hexanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023134 (Enterocin A)
RDKit 3D
149151 0 0 0 0 0 0 0 0999 V2000
14.9242 -1.2708 2.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9354 -0.0562 1.5144 C 0 0 1 0 0 0 0 0 0 0 0 0
16.3262 0.1125 1.2198 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1868 -0.3409 0.2484 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6855 -1.5567 -0.3545 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7333 -0.3049 0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0339 -1.2871 -0.0311 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9912 0.7322 1.0130 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5082 0.6806 1.0848 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0818 1.5025 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0495 2.2694 -0.4790 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8882 1.4118 -0.7857 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6992 1.3248 -1.4203 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8150 0.4083 -2.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0821 -0.9884 -2.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2096 -1.9951 -3.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4138 -3.1608 -2.5620 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4151 -2.8140 -1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2119 -1.5025 -1.0904 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4698 0.8475 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2834 1.1361 0.4977 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5641 0.0801 -1.4216 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2931 -0.5140 -1.0485 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2076 -1.9897 -1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1095 -2.6825 -0.3602 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2632 0.1641 -1.8191 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2786 1.4466 -1.8027 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2607 -0.4638 -2.5906 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3064 0.4473 -3.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5013 1.0323 -2.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1848 2.0333 -2.4561 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5144 0.5017 -0.8772 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0562 0.7006 0.3974 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2170 -0.4047 1.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9834 -1.6066 1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8570 -2.6450 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1799 -2.3081 -1.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5203 -1.8089 -1.3892 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1285 1.7293 0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8454 2.8297 -0.1556 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4174 1.5902 0.8506 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4923 2.5802 0.8851 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7184 3.1848 -0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2573 2.2093 -1.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5817 1.2238 -2.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2180 0.4022 -3.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5373 0.5468 -3.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1668 -0.2932 -4.2652 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2299 1.5415 -2.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6262 2.3516 -1.7766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7529 1.8622 1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7438 0.7146 0.4602 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9114 2.1359 1.8296 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9649 1.1319 1.8110 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5636 -0.2458 2.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7498 -1.1761 2.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1012 -2.0853 1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2583 -2.8769 1.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0478 -2.7547 2.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2036 -3.5454 2.6884 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6977 -1.8328 3.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5481 -1.0527 3.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0578 1.4230 0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7623 2.4728 1.1471 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4344 0.7022 -0.2376 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5865 0.9468 -1.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7968 0.3721 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7050 -0.2537 0.5927 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0880 0.4570 -1.0660 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.1398 -0.3076 -0.4078 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.2468 -0.4595 -1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1439 0.0762 -2.4735 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5830 0.2537 0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5939 -0.7102 1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1098 -0.4628 2.7772 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.9858 -1.6988 0.8555 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0886 1.4689 2.2738 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7556 1.0069 3.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4817 2.8173 2.1088 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3568 -2.1158 1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5032 -1.0864 3.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8542 -1.5383 2.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5672 0.8119 2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4648 -0.0621 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4475 0.5420 -0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1679 -2.4049 -0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9227 -1.4363 -1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4500 1.5408 1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0968 -0.2925 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3524 2.2319 -1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3403 2.2903 -1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0737 0.5874 -3.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8065 0.8274 -3.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1682 -1.9670 -4.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5637 -3.6031 -0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1674 -0.9759 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7692 -0.1774 -2.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1041 -0.2831 0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1644 -2.2621 -0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2127 -2.3619 -2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6672 -2.7740 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1002 -1.4713 -2.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8682 1.2366 -3.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7081 -0.0887 -3.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1889 -0.4032 -0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7740 1.3879 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3626 0.0219 2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8858 -0.7756 1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0847 -1.5083 1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6877 -2.2306 2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1353 -3.1637 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5629 -3.5301 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4627 -1.7399 -1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2069 -3.3268 -1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9869 -1.5644 -0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0839 -2.3123 -2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6555 0.6545 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3163 3.4289 1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4278 4.0465 -0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8226 3.6587 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5216 1.0724 -1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6149 -0.3524 -3.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5757 -1.1313 -3.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2939 1.6574 -2.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2226 3.1286 -1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0167 2.9973 2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4476 1.4154 2.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0648 -0.3365 3.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8685 -0.7528 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4885 -2.2150 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5377 -3.5870 0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1047 -3.2474 2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3097 -1.7251 4.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2351 -0.3251 4.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8284 -0.0835 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7391 2.0731 -1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4410 0.5927 -2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3233 1.0131 -1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6384 -1.3067 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1636 -0.9960 -1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9969 1.2392 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7239 0.2808 1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6000 -0.8013 3.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9972 0.0487 2.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0072 1.4359 2.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9971 0.9817 4.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2698 0.0415 3.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4981 1.7487 3.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1864 3.3824 2.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
13 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
23 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
33 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 2 0
45 46 1 0
46 47 2 0
47 48 1 0
47 49 1 0
49 50 2 0
42 51 1 0
51 52 2 0
51 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 2 0
57 58 1 0
58 59 2 0
59 60 1 0
59 61 1 0
61 62 2 0
54 63 1 0
63 64 2 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 2 0
67 69 1 0
69 70 1 0
70 71 1 0
71 72 2 0
70 73 1 0
73 74 1 0
74 75 1 0
74 76 2 0
9 77 1 0
77 78 1 0
77 79 1 0
19 15 1 0
50 44 1 0
62 56 1 0
1 80 1 0
1 81 1 0
1 82 1 0
2 83 1 1
3 84 1 0
4 85 1 6
5 86 1 0
5 87 1 0
8 88 1 0
9 89 1 6
12 90 1 0
13 91 1 6
14 92 1 0
14 93 1 0
16 94 1 0
18 95 1 0
19 96 1 0
22 97 1 0
23 98 1 1
24 99 1 0
24100 1 0
25101 1 0
28102 1 0
29103 1 0
29104 1 0
32105 1 0
33106 1 1
34107 1 0
34108 1 0
35109 1 0
35110 1 0
36111 1 0
36112 1 0
37113 1 0
37114 1 0
38115 1 0
38116 1 0
41117 1 0
42118 1 1
43119 1 0
43120 1 0
45121 1 0
46122 1 0
48123 1 0
49124 1 0
50125 1 0
53126 1 0
54127 1 1
55128 1 0
55129 1 0
57130 1 0
58131 1 0
60132 1 0
61133 1 0
62134 1 0
65135 1 0
66136 1 0
66137 1 0
69138 1 0
70139 1 1
71140 1 0
73141 1 0
73142 1 0
75143 1 0
75144 1 0
77145 1 1
78146 1 0
78147 1 0
78148 1 0
79149 1 0
M END
PDB for NP0023134 (Enterocin 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 14.924 -1.271 2.442 0.00 0.00 C+0 HETATM 2 C UNK 0 14.935 -0.056 1.514 0.00 0.00 C+0 HETATM 3 O UNK 0 16.326 0.113 1.220 0.00 0.00 O+0 HETATM 4 C UNK 0 14.187 -0.341 0.248 0.00 0.00 C+0 HETATM 5 N UNK 0 14.685 -1.557 -0.355 0.00 0.00 N+0 HETATM 6 C UNK 0 12.733 -0.305 0.410 0.00 0.00 C+0 HETATM 7 O UNK 0 12.034 -1.287 -0.031 0.00 0.00 O+0 HETATM 8 N UNK 0 11.991 0.732 1.013 0.00 0.00 N+0 HETATM 9 C UNK 0 10.508 0.681 1.085 0.00 0.00 C+0 HETATM 10 C UNK 0 10.082 1.502 -0.153 0.00 0.00 C+0 HETATM 11 O UNK 0 11.050 2.269 -0.479 0.00 0.00 O+0 HETATM 12 N UNK 0 8.888 1.412 -0.786 0.00 0.00 N+0 HETATM 13 C UNK 0 7.699 1.325 -1.420 0.00 0.00 C+0 HETATM 14 C UNK 0 7.815 0.408 -2.681 0.00 0.00 C+0 HETATM 15 C UNK 0 8.082 -0.988 -2.326 0.00 0.00 C+0 HETATM 16 C UNK 0 8.210 -1.995 -3.223 0.00 0.00 C+0 HETATM 17 N UNK 0 8.414 -3.161 -2.562 0.00 0.00 N+0 HETATM 18 C UNK 0 8.415 -2.814 -1.235 0.00 0.00 C+0 HETATM 19 N UNK 0 8.212 -1.502 -1.090 0.00 0.00 N+0 HETATM 20 C UNK 0 6.470 0.848 -0.693 0.00 0.00 C+0 HETATM 21 O UNK 0 6.283 1.136 0.498 0.00 0.00 O+0 HETATM 22 N UNK 0 5.564 0.080 -1.422 0.00 0.00 N+0 HETATM 23 C UNK 0 4.293 -0.514 -1.048 0.00 0.00 C+0 HETATM 24 C UNK 0 4.208 -1.990 -1.174 0.00 0.00 C+0 HETATM 25 O UNK 0 5.109 -2.683 -0.360 0.00 0.00 O+0 HETATM 26 C UNK 0 3.263 0.164 -1.819 0.00 0.00 C+0 HETATM 27 O UNK 0 3.279 1.447 -1.803 0.00 0.00 O+0 HETATM 28 N UNK 0 2.261 -0.464 -2.591 0.00 0.00 N+0 HETATM 29 C UNK 0 1.306 0.447 -3.277 0.00 0.00 C+0 HETATM 30 C UNK 0 0.501 1.032 -2.134 0.00 0.00 C+0 HETATM 31 O UNK 0 -0.185 2.033 -2.456 0.00 0.00 O+0 HETATM 32 N UNK 0 0.514 0.502 -0.877 0.00 0.00 N+0 HETATM 33 C UNK 0 -0.056 0.701 0.397 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.217 -0.405 1.312 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.983 -1.607 1.232 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.857 -2.645 0.176 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.180 -2.308 -1.226 0.00 0.00 C+0 HETATM 38 N UNK 0 -2.520 -1.809 -1.389 0.00 0.00 N+0 HETATM 39 C UNK 0 -1.129 1.729 0.363 0.00 0.00 C+0 HETATM 40 O UNK 0 -0.845 2.830 -0.156 0.00 0.00 O+0 HETATM 41 N UNK 0 -2.417 1.590 0.851 0.00 0.00 N+0 HETATM 42 C UNK 0 -3.492 2.580 0.885 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.718 3.185 -0.535 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.257 2.209 -1.465 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.582 1.224 -2.120 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.218 0.402 -3.039 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.537 0.547 -3.330 0.00 0.00 C+0 HETATM 48 O UNK 0 -6.167 -0.293 -4.265 0.00 0.00 O+0 HETATM 49 C UNK 0 -6.230 1.542 -2.678 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.626 2.352 -1.777 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.753 1.862 1.108 0.00 0.00 C+0 HETATM 52 O UNK 0 -4.744 0.715 0.460 0.00 0.00 O+0 HETATM 53 N UNK 0 -5.911 2.136 1.830 0.00 0.00 N+0 HETATM 54 C UNK 0 -6.965 1.132 1.811 0.00 0.00 C+0 HETATM 55 C UNK 0 -6.564 -0.246 2.120 0.00 0.00 C+0 HETATM 56 C UNK 0 -7.750 -1.176 2.200 0.00 0.00 C+0 HETATM 57 C UNK 0 -8.101 -2.085 1.251 0.00 0.00 C+0 HETATM 58 C UNK 0 -9.258 -2.877 1.418 0.00 0.00 C+0 HETATM 59 C UNK 0 -10.048 -2.755 2.527 0.00 0.00 C+0 HETATM 60 O UNK 0 -11.204 -3.545 2.688 0.00 0.00 O+0 HETATM 61 C UNK 0 -9.698 -1.833 3.503 0.00 0.00 C+0 HETATM 62 C UNK 0 -8.548 -1.053 3.321 0.00 0.00 C+0 HETATM 63 C UNK 0 -8.058 1.423 0.900 0.00 0.00 C+0 HETATM 64 O UNK 0 -8.762 2.473 1.147 0.00 0.00 O+0 HETATM 65 N UNK 0 -8.434 0.702 -0.238 0.00 0.00 N+0 HETATM 66 C UNK 0 -9.586 0.947 -1.087 0.00 0.00 C+0 HETATM 67 C UNK 0 -10.797 0.372 -0.492 0.00 0.00 C+0 HETATM 68 O UNK 0 -10.705 -0.254 0.593 0.00 0.00 O+0 HETATM 69 N UNK 0 -12.088 0.457 -1.066 0.00 0.00 N+0 HETATM 70 C UNK 0 -13.140 -0.308 -0.408 0.00 0.00 C+0 HETATM 71 C UNK 0 -14.247 -0.460 -1.354 0.00 0.00 C+0 HETATM 72 O UNK 0 -14.144 0.076 -2.474 0.00 0.00 O+0 HETATM 73 C UNK 0 -13.583 0.254 0.925 0.00 0.00 C+0 HETATM 74 C UNK 0 -14.594 -0.710 1.479 0.00 0.00 C+0 HETATM 75 N UNK 0 -15.110 -0.463 2.777 0.00 0.00 N+0 HETATM 76 O UNK 0 -14.986 -1.699 0.856 0.00 0.00 O+0 HETATM 77 C UNK 0 10.089 1.469 2.274 0.00 0.00 C+0 HETATM 78 C UNK 0 10.756 1.007 3.548 0.00 0.00 C+0 HETATM 79 O UNK 0 10.482 2.817 2.109 0.00 0.00 O+0 HETATM 80 H UNK 0 15.357 -2.116 1.819 0.00 0.00 H+0 HETATM 81 H UNK 0 15.503 -1.086 3.358 0.00 0.00 H+0 HETATM 82 H UNK 0 13.854 -1.538 2.600 0.00 0.00 H+0 HETATM 83 H UNK 0 14.567 0.812 2.070 0.00 0.00 H+0 HETATM 84 H UNK 0 16.465 -0.062 0.249 0.00 0.00 H+0 HETATM 85 H UNK 0 14.447 0.542 -0.452 0.00 0.00 H+0 HETATM 86 H UNK 0 14.168 -2.405 -0.106 0.00 0.00 H+0 HETATM 87 H UNK 0 14.923 -1.436 -1.351 0.00 0.00 H+0 HETATM 88 H UNK 0 12.450 1.541 1.436 0.00 0.00 H+0 HETATM 89 H UNK 0 10.097 -0.293 0.950 0.00 0.00 H+0 HETATM 90 H UNK 0 9.352 2.232 -1.764 0.00 0.00 H+0 HETATM 91 H UNK 0 7.340 2.290 -1.916 0.00 0.00 H+0 HETATM 92 H UNK 0 7.074 0.587 -3.380 0.00 0.00 H+0 HETATM 93 H UNK 0 8.806 0.827 -3.133 0.00 0.00 H+0 HETATM 94 H UNK 0 8.168 -1.967 -4.297 0.00 0.00 H+0 HETATM 95 H UNK 0 8.564 -3.603 -0.503 0.00 0.00 H+0 HETATM 96 H UNK 0 8.167 -0.976 -0.229 0.00 0.00 H+0 HETATM 97 H UNK 0 5.769 -0.177 -2.466 0.00 0.00 H+0 HETATM 98 H UNK 0 4.104 -0.283 0.063 0.00 0.00 H+0 HETATM 99 H UNK 0 3.164 -2.262 -0.798 0.00 0.00 H+0 HETATM 100 H UNK 0 4.213 -2.362 -2.210 0.00 0.00 H+0 HETATM 101 H UNK 0 4.667 -2.774 0.533 0.00 0.00 H+0 HETATM 102 H UNK 0 2.100 -1.471 -2.734 0.00 0.00 H+0 HETATM 103 H UNK 0 1.868 1.237 -3.758 0.00 0.00 H+0 HETATM 104 H UNK 0 0.708 -0.089 -3.990 0.00 0.00 H+0 HETATM 105 H UNK 0 1.189 -0.403 -0.830 0.00 0.00 H+0 HETATM 106 H UNK 0 0.774 1.388 0.886 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.363 0.022 2.384 0.00 0.00 H+0 HETATM 108 H UNK 0 0.886 -0.776 1.485 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.085 -1.508 1.520 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.688 -2.231 2.185 0.00 0.00 H+0 HETATM 111 H UNK 0 0.135 -3.164 0.216 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.563 -3.530 0.418 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.463 -1.740 -1.792 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.207 -3.327 -1.769 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.987 -1.564 -0.498 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.084 -2.312 -2.067 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.656 0.655 1.259 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.316 3.429 1.526 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.428 4.046 -0.334 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.823 3.659 -0.927 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.522 1.072 -1.905 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.615 -0.352 -3.528 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.576 -1.131 -3.871 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.294 1.657 -2.909 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.223 3.129 -1.286 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.017 2.997 2.355 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.448 1.415 2.919 0.00 0.00 H+0 HETATM 128 H UNK 0 -6.065 -0.337 3.139 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.869 -0.753 1.433 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.489 -2.215 0.370 0.00 0.00 H+0 HETATM 131 H UNK 0 -9.538 -3.587 0.662 0.00 0.00 H+0 HETATM 132 H UNK 0 -12.105 -3.247 2.367 0.00 0.00 H+0 HETATM 133 H UNK 0 -10.310 -1.725 4.377 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.235 -0.325 4.080 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.828 -0.084 -0.563 0.00 0.00 H+0 HETATM 136 H UNK 0 -9.739 2.073 -1.124 0.00 0.00 H+0 HETATM 137 H UNK 0 -9.441 0.593 -2.120 0.00 0.00 H+0 HETATM 138 H UNK 0 -12.323 1.013 -1.907 0.00 0.00 H+0 HETATM 139 H UNK 0 -12.638 -1.307 -0.175 0.00 0.00 H+0 HETATM 140 H UNK 0 -15.164 -0.996 -1.186 0.00 0.00 H+0 HETATM 141 H UNK 0 -13.997 1.239 0.790 0.00 0.00 H+0 HETATM 142 H UNK 0 -12.724 0.281 1.638 0.00 0.00 H+0 HETATM 143 H UNK 0 -14.600 -0.801 3.622 0.00 0.00 H+0 HETATM 144 H UNK 0 -15.997 0.049 2.848 0.00 0.00 H+0 HETATM 145 H UNK 0 9.007 1.436 2.423 0.00 0.00 H+0 HETATM 146 H UNK 0 9.997 0.982 4.368 0.00 0.00 H+0 HETATM 147 H UNK 0 11.270 0.042 3.395 0.00 0.00 H+0 HETATM 148 H UNK 0 11.498 1.749 3.872 0.00 0.00 H+0 HETATM 149 H UNK 0 10.186 3.382 2.864 0.00 0.00 H+0 CONECT 1 2 80 81 82 CONECT 2 1 3 4 83 CONECT 3 2 84 CONECT 4 2 5 6 85 CONECT 5 4 86 87 CONECT 6 4 7 8 CONECT 7 6 CONECT 8 6 9 88 CONECT 9 8 10 77 89 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 90 CONECT 13 12 14 20 91 CONECT 14 13 15 92 93 CONECT 15 14 16 19 CONECT 16 15 17 94 CONECT 17 16 18 CONECT 18 17 19 95 CONECT 19 18 15 96 CONECT 20 13 21 22 CONECT 21 20 CONECT 22 20 23 97 CONECT 23 22 24 26 98 CONECT 24 23 25 99 100 CONECT 25 24 101 CONECT 26 23 27 28 CONECT 27 26 CONECT 28 26 29 102 CONECT 29 28 30 103 104 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 105 CONECT 33 32 34 39 106 CONECT 34 33 35 107 108 CONECT 35 34 36 109 110 CONECT 36 35 37 111 112 CONECT 37 36 38 113 114 CONECT 38 37 115 116 CONECT 39 33 40 41 CONECT 40 39 CONECT 41 39 42 117 CONECT 42 41 43 51 118 CONECT 43 42 44 119 120 CONECT 44 43 45 50 CONECT 45 44 46 121 CONECT 46 45 47 122 CONECT 47 46 48 49 CONECT 48 47 123 CONECT 49 47 50 124 CONECT 50 49 44 125 CONECT 51 42 52 53 CONECT 52 51 CONECT 53 51 54 126 CONECT 54 53 55 63 127 CONECT 55 54 56 128 129 CONECT 56 55 57 62 CONECT 57 56 58 130 CONECT 58 57 59 131 CONECT 59 58 60 61 CONECT 60 59 132 CONECT 61 59 62 133 CONECT 62 61 56 134 CONECT 63 54 64 65 CONECT 64 63 CONECT 65 63 66 135 CONECT 66 65 67 136 137 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 138 CONECT 70 69 71 73 139 CONECT 71 70 72 140 CONECT 72 71 CONECT 73 70 74 141 142 CONECT 74 73 75 76 CONECT 75 74 143 144 CONECT 76 74 CONECT 77 9 78 79 145 CONECT 78 77 146 147 148 CONECT 79 77 149 CONECT 80 1 CONECT 81 1 CONECT 82 1 CONECT 83 2 CONECT 84 3 CONECT 85 4 CONECT 86 5 CONECT 87 5 CONECT 88 8 CONECT 89 9 CONECT 90 12 CONECT 91 13 CONECT 92 14 CONECT 93 14 CONECT 94 16 CONECT 95 18 CONECT 96 19 CONECT 97 22 CONECT 98 23 CONECT 99 24 CONECT 100 24 CONECT 101 25 CONECT 102 28 CONECT 103 29 CONECT 104 29 CONECT 105 32 CONECT 106 33 CONECT 107 34 CONECT 108 34 CONECT 109 35 CONECT 110 35 CONECT 111 36 CONECT 112 36 CONECT 113 37 CONECT 114 37 CONECT 115 38 CONECT 116 38 CONECT 117 41 CONECT 118 42 CONECT 119 43 CONECT 120 43 CONECT 121 45 CONECT 122 46 CONECT 123 48 CONECT 124 49 CONECT 125 50 CONECT 126 53 CONECT 127 54 CONECT 128 55 CONECT 129 55 CONECT 130 57 CONECT 131 58 CONECT 132 60 CONECT 133 61 CONECT 134 62 CONECT 135 65 CONECT 136 66 CONECT 137 66 CONECT 138 69 CONECT 139 70 CONECT 140 71 CONECT 141 73 CONECT 142 73 CONECT 143 75 CONECT 144 75 CONECT 145 77 CONECT 146 78 CONECT 147 78 CONECT 148 78 CONECT 149 79 MASTER 0 0 0 0 0 0 0 0 149 0 302 0 END SMILES for NP0023134 (Enterocin A)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])[C@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C([H])=O)C([H])([H])C(=O)N([H])[H] INCHI for NP0023134 (Enterocin A)InChI=1S/C49H70N14O16/c1-25(66)41(52)48(78)63-42(26(2)67)49(79)61-36(17-29-19-53-24-56-29)47(77)62-37(23-65)44(74)55-21-40(72)58-33(5-3-4-14-50)45(75)60-35(16-28-8-12-32(69)13-9-28)46(76)59-34(15-27-6-10-31(68)11-7-27)43(73)54-20-39(71)57-30(22-64)18-38(51)70/h6-13,19,22,24-26,30,33-37,41-42,65-69H,3-5,14-18,20-21,23,50,52H2,1-2H3,(H2,51,70)(H,53,56)(H,54,73)(H,55,74)(H,57,71)(H,58,72)(H,59,76)(H,60,75)(H,61,79)(H,62,77)(H,63,78)/t25-,26-,30+,33-,34-,35+,36+,37-,41-,42+/m1/s1 3D Structure for NP0023134 (Enterocin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C49H70N14O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1111.1810 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1110.50942 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 6-amino-2-{2-[(2R)-2-[(2S)-2-[(2S,3R)-2-[(2R,3R)-2-amino-3-hydroxybutanamido]-3-hydroxybutanamido]-3-(1H-imidazol-5-yl)propanamido]-3-hydroxypropanamido]acetamido}-N-[(1S)-1-({1-[({[(2S)-1-carbamoyl-3-oxopropan-2-yl]carbamoyl}methyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]hexanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 6-amino-2-{2-[(2R)-2-[(2S)-2-[(2S,3R)-2-[(2R,3R)-2-amino-3-hydroxybutanamido]-3-hydroxybutanamido]-3-(3H-imidazol-4-yl)propanamido]-3-hydroxypropanamido]acetamido}-N-[(1S)-1-({1-[({[(2S)-1-carbamoyl-3-oxopropan-2-yl]carbamoyl}methyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]hexanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(O)C(N)C(=O)NC(C(C)O)C(=O)NC(CC1=CN=CN1)C(=O)NC(CO)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NCC(=O)NC(CC(N)=O)C=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C49H70N14O16/c1-25(66)41(52)48(78)63-42(26(2)67)49(79)61-36(17-29-19-53-24-56-29)47(77)62-37(23-65)44(74)55-21-40(72)58-33(5-3-4-14-50)45(75)60-35(16-28-8-12-32(69)13-9-28)46(76)59-34(15-27-6-10-31(68)11-7-27)43(73)54-20-39(71)57-30(22-64)18-38(51)70/h6-13,19,22,24-26,30,33-37,41-42,65-69H,3-5,14-18,20-21,23,50,52H2,1-2H3,(H2,51,70)(H,53,56)(H,54,73)(H,55,74)(H,57,71)(H,58,72)(H,59,76)(H,60,75)(H,61,79)(H,62,77)(H,63,78) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UDJYWZUEIHCKKJ-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA015771 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444864 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587481 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
