Showing NP-Card for Muraymycin B4 (NP0004313)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:48:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:48:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004313 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Muraymycin B4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S)-2-{N-[(S)-{[(1S,2S)-1-[(3-{[(1S,2S)-2-{[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]ethyl]amino}propyl)-C-hydroxycarbonimidoyl]-3-methyl-2-[(7-methyloctanoyl)oxy]butyl]-C-hydroxycarbonimidoyl}[(4S)-2-imino-1,3-diazinan-4-yl]methyl]-(C-hydroxycarbonimidoyl)amino}-3-methylbutanoic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Muraymycin B4 is found in Streptomyces sp. Based on a literature review very few articles have been published on (2S)-2-{N-[(S)-{[(1S,2S)-1-[(3-{[(1S,2S)-2-{[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]ethyl]amino}propyl)-C-hydroxycarbonimidoyl]-3-methyl-2-[(7-methyloctanoyl)oxy]butyl]-C-hydroxycarbonimidoyl}[(4S)-2-imino-1,3-diazinan-4-yl]methyl]-(C-hydroxycarbonimidoyl)amino}-3-methylbutanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004313 (Muraymycin B4)
Mrv1652307012117523D
155158 0 0 0 0 999 V2000
-5.6587 -4.3649 -2.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5504 -3.5677 -2.7427 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8480 -2.2310 -2.7884 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8343 -1.4315 -2.0032 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4939 -0.8666 -0.9632 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0352 -0.9727 0.3144 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0986 0.3342 0.9851 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9153 0.4633 2.3733 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.2529 1.7303 2.7273 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7606 1.6598 2.5081 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1539 0.6700 3.5264 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2111 0.4615 3.0766 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0525 -0.5224 3.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7076 -1.1925 4.6155 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3347 -0.7519 2.9600 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7406 -1.6784 1.9218 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9999 -1.7182 0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8014 -1.1950 -0.1224 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9676 -2.6195 -0.1877 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7070 -1.8796 -1.4153 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5038 -0.4276 -1.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5923 0.0162 -0.1694 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2548 0.3425 -2.4696 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1182 1.7260 -2.7086 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5130 2.3463 -2.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4683 1.5486 -2.4053 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8196 3.6445 -2.8562 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8461 2.6004 -2.0254 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7850 2.8611 -0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9466 3.9482 -2.7848 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4424 -3.9543 -0.3907 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6671 -4.1438 -1.2401 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3371 -4.5401 -2.6503 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0253 -4.9545 -2.9421 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0643 -5.1135 -2.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2426 -5.5349 -2.5074 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3532 -4.8300 -0.7651 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1602 0.2976 2.4351 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4817 1.4210 3.2776 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3216 2.6903 2.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8314 2.7737 1.6453 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6369 3.9263 3.5284 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8860 4.6520 3.0344 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7430 4.9455 1.5329 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9306 5.6852 1.0156 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9712 6.0249 -0.4066 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9635 5.0034 -1.4584 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7592 4.1208 -1.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1755 4.1128 -1.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6079 -0.2830 2.1649 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2349 -0.7483 3.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4238 0.7890 1.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2727 1.1607 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9213 1.8372 1.2787 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5261 1.0768 -0.8648 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6696 -2.1193 1.0443 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0326 -2.2588 2.3260 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7977 -3.4048 2.7338 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2938 -3.8721 3.9566 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0256 -4.4052 4.9361 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4175 -4.8302 6.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0571 -4.7088 6.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4245 -5.0588 7.3325 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3406 -4.1596 5.2854 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9518 -3.7632 4.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2113 -3.2538 3.2576 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1602 -2.7627 2.7295 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2119 -3.6517 2.8075 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1049 -2.0647 1.3364 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9159 -2.8487 0.5329 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2494 -0.5442 -2.9264 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1687 -1.2910 -4.1165 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7666 -0.4783 -5.2949 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7423 -1.3953 -6.4487 N 0 0 1 0 0 0 0 0 0 0 0 0
-4.6500 -1.6935 -4.2186 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8694 -2.6808 -5.1554 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3086 -5.4204 -2.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1081 -4.1467 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3890 -4.3171 -3.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9070 -2.0334 -2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9576 -2.0475 -1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9595 -1.3285 0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2281 0.9430 0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8216 0.4638 2.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4287 2.0302 3.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6295 2.5488 2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5564 1.1747 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2344 2.5815 2.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7535 -0.2635 3.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1836 1.0490 4.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5697 1.0826 2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0195 -1.4988 3.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0673 -2.3681 2.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0251 -2.4815 0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6533 -2.3160 -2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1284 -0.2699 -3.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1168 1.8635 -3.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2124 4.0193 -3.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8912 2.1496 -2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0850 2.3436 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8308 2.7595 -0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6297 4.0022 -0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1341 4.6330 -2.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0651 3.7208 -3.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9387 4.3936 -2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7697 -4.3788 0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2507 -3.2011 -1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3411 -4.9298 -0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0544 -5.3188 -3.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5691 -3.6427 -3.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4165 -6.2868 -3.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0550 -5.0605 -2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2199 -5.2517 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8567 0.6832 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7482 3.7650 4.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7947 4.6576 3.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8603 5.6634 3.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8200 4.1757 3.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5675 3.9855 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8160 5.5450 1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9045 5.2474 1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9124 6.6792 1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0798 6.7130 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8313 6.7573 -0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9611 5.5624 -2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9126 3.1611 -0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5505 3.8186 -2.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8325 4.5956 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7172 4.1864 -2.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9239 4.3319 -0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9033 3.0471 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4917 -1.1361 1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2279 -0.2102 3.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6147 -0.6812 4.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5480 -1.8010 3.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9095 1.2534 0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3419 0.3092 1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7822 1.5375 2.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6947 1.8364 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4135 -3.0458 0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7984 -4.1437 1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0926 -4.5422 4.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9858 -5.2705 6.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3098 -4.0518 5.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2128 -1.9904 3.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7503 -3.3779 3.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5581 -1.0650 1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7097 -3.1634 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5792 -2.2051 -3.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5838 0.2374 -5.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7786 -0.0350 -5.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4662 -0.9353 -7.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2967 -2.2877 -6.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2476 -0.7905 -4.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0479 -2.2237 -6.0153 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
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
24 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
19 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
15 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
38 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
7 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
6 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
58 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
4 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
72 75 1 0 0 0 0
75 76 1 0 0 0 0
75 3 1 0 0 0 0
37 31 1 0 0 0 0
69 56 1 0 0 0 0
65 59 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
3 80 1 1 0 0 0
4 81 1 1 0 0 0
6 82 1 6 0 0 0
7 83 1 6 0 0 0
8 84 1 0 0 0 0
9 85 1 0 0 0 0
9 86 1 0 0 0 0
10 87 1 0 0 0 0
10 88 1 0 0 0 0
11 89 1 0 0 0 0
11 90 1 0 0 0 0
12 91 1 0 0 0 0
15 92 1 1 0 0 0
16 93 1 0 0 0 0
19 94 1 1 0 0 0
20 95 1 0 0 0 0
23 96 1 0 0 0 0
24 97 1 6 0 0 0
27 98 1 0 0 0 0
28 99 1 1 0 0 0
29100 1 0 0 0 0
29101 1 0 0 0 0
29102 1 0 0 0 0
30103 1 0 0 0 0
30104 1 0 0 0 0
30105 1 0 0 0 0
31106 1 1 0 0 0
32107 1 0 0 0 0
32108 1 0 0 0 0
33109 1 0 0 0 0
33110 1 0 0 0 0
36111 1 0 0 0 0
36112 1 0 0 0 0
37113 1 0 0 0 0
38114 1 6 0 0 0
42115 1 0 0 0 0
42116 1 0 0 0 0
43117 1 0 0 0 0
43118 1 0 0 0 0
44119 1 0 0 0 0
44120 1 0 0 0 0
45121 1 0 0 0 0
45122 1 0 0 0 0
46123 1 0 0 0 0
46124 1 0 0 0 0
47125 1 6 0 0 0
48126 1 0 0 0 0
48127 1 0 0 0 0
48128 1 0 0 0 0
49129 1 0 0 0 0
49130 1 0 0 0 0
49131 1 0 0 0 0
50132 1 6 0 0 0
51133 1 0 0 0 0
51134 1 0 0 0 0
51135 1 0 0 0 0
52136 1 0 0 0 0
52137 1 0 0 0 0
52138 1 0 0 0 0
55139 1 0 0 0 0
56140 1 6 0 0 0
58141 1 6 0 0 0
60142 1 0 0 0 0
61143 1 0 0 0 0
64144 1 0 0 0 0
67145 1 1 0 0 0
68146 1 0 0 0 0
69147 1 1 0 0 0
70148 1 0 0 0 0
72149 1 1 0 0 0
73150 1 0 0 0 0
73151 1 0 0 0 0
74152 1 0 0 0 0
74153 1 0 0 0 0
75154 1 6 0 0 0
76155 1 0 0 0 0
M END
3D MOL for NP0004313 (Muraymycin B4)
RDKit 3D
155158 0 0 0 0 0 0 0 0999 V2000
-5.6587 -4.3649 -2.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5504 -3.5677 -2.7427 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8480 -2.2310 -2.7884 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8343 -1.4315 -2.0032 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4939 -0.8666 -0.9632 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0352 -0.9727 0.3144 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0986 0.3342 0.9851 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9153 0.4633 2.3733 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2529 1.7303 2.7273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7606 1.6598 2.5081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1539 0.6700 3.5264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2111 0.4615 3.0766 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0525 -0.5224 3.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7076 -1.1925 4.6155 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3347 -0.7519 2.9600 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7406 -1.6784 1.9218 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9999 -1.7182 0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8014 -1.1950 -0.1224 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9676 -2.6195 -0.1877 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7070 -1.8796 -1.4153 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5038 -0.4276 -1.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5923 0.0162 -0.1694 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2548 0.3425 -2.4696 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1182 1.7260 -2.7086 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5130 2.3463 -2.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4683 1.5486 -2.4053 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8196 3.6445 -2.8562 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8461 2.6004 -2.0254 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7850 2.8611 -0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9466 3.9482 -2.7848 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4424 -3.9543 -0.3907 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6671 -4.1438 -1.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3371 -4.5401 -2.6503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0253 -4.9545 -2.9421 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0643 -5.1135 -2.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2426 -5.5349 -2.5074 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3532 -4.8300 -0.7651 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1602 0.2976 2.4351 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4817 1.4210 3.2776 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3216 2.6903 2.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8314 2.7737 1.6453 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6369 3.9263 3.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8860 4.6520 3.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7430 4.9455 1.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9306 5.6852 1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9712 6.0249 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9635 5.0034 -1.4584 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7592 4.1208 -1.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1755 4.1128 -1.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6079 -0.2830 2.1649 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2349 -0.7483 3.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4238 0.7890 1.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2727 1.1607 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9213 1.8372 1.2787 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5261 1.0768 -0.8648 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6696 -2.1193 1.0443 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0326 -2.2588 2.3260 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7977 -3.4048 2.7338 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2938 -3.8721 3.9566 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0256 -4.4052 4.9361 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4175 -4.8302 6.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0571 -4.7088 6.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4245 -5.0588 7.3325 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3406 -4.1596 5.2854 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9518 -3.7632 4.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2113 -3.2538 3.2576 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1602 -2.7627 2.7295 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2119 -3.6517 2.8075 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1049 -2.0647 1.3364 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9159 -2.8487 0.5329 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2494 -0.5442 -2.9264 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1687 -1.2910 -4.1165 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7666 -0.4783 -5.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7423 -1.3953 -6.4487 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6500 -1.6935 -4.2186 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8694 -2.6808 -5.1554 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3086 -5.4204 -2.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1081 -4.1467 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3890 -4.3171 -3.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9070 -2.0334 -2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9576 -2.0475 -1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9595 -1.3285 0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2281 0.9430 0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8216 0.4638 2.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4287 2.0302 3.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6295 2.5488 2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5564 1.1747 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2344 2.5815 2.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7535 -0.2635 3.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1836 1.0490 4.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5697 1.0826 2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0195 -1.4988 3.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0673 -2.3681 2.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0251 -2.4815 0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6533 -2.3160 -2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1284 -0.2699 -3.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1168 1.8635 -3.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2124 4.0193 -3.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8912 2.1496 -2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0850 2.3436 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8308 2.7595 -0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6297 4.0022 -0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1341 4.6330 -2.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0651 3.7208 -3.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9387 4.3936 -2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7697 -4.3788 0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2507 -3.2011 -1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3411 -4.9298 -0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0544 -5.3188 -3.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5691 -3.6427 -3.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4165 -6.2868 -3.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0550 -5.0605 -2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2199 -5.2517 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8567 0.6832 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7482 3.7650 4.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7947 4.6576 3.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8603 5.6634 3.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8200 4.1757 3.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5675 3.9855 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8160 5.5450 1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9045 5.2474 1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9124 6.6792 1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0798 6.7130 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8313 6.7573 -0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9611 5.5624 -2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9126 3.1611 -0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5505 3.8186 -2.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8325 4.5956 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7172 4.1864 -2.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9239 4.3319 -0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9033 3.0471 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4917 -1.1361 1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2279 -0.2102 3.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6147 -0.6812 4.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5480 -1.8010 3.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9095 1.2534 0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3419 0.3092 1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7822 1.5375 2.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6947 1.8364 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4135 -3.0458 0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7984 -4.1437 1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0926 -4.5422 4.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9858 -5.2705 6.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3098 -4.0518 5.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2128 -1.9904 3.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7503 -3.3779 3.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5581 -1.0650 1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7097 -3.1634 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5792 -2.2051 -3.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5838 0.2374 -5.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7786 -0.0350 -5.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4662 -0.9353 -7.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2967 -2.2877 -6.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2476 -0.7905 -4.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0479 -2.2237 -6.0153 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
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
24 28 1 0
28 29 1 0
28 30 1 0
19 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
35 36 1 0
35 37 1 0
15 38 1 0
38 39 1 0
39 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
47 49 1 0
38 50 1 0
50 51 1 0
50 52 1 0
7 53 1 0
53 54 2 0
53 55 1 0
6 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 2 0
61 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
65 66 2 0
58 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
4 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
72 75 1 0
75 76 1 0
75 3 1 0
37 31 1 0
69 56 1 0
65 59 1 0
1 77 1 0
1 78 1 0
1 79 1 0
3 80 1 1
4 81 1 1
6 82 1 6
7 83 1 6
8 84 1 0
9 85 1 0
9 86 1 0
10 87 1 0
10 88 1 0
11 89 1 0
11 90 1 0
12 91 1 0
15 92 1 1
16 93 1 0
19 94 1 1
20 95 1 0
23 96 1 0
24 97 1 6
27 98 1 0
28 99 1 1
29100 1 0
29101 1 0
29102 1 0
30103 1 0
30104 1 0
30105 1 0
31106 1 1
32107 1 0
32108 1 0
33109 1 0
33110 1 0
36111 1 0
36112 1 0
37113 1 0
38114 1 6
42115 1 0
42116 1 0
43117 1 0
43118 1 0
44119 1 0
44120 1 0
45121 1 0
45122 1 0
46123 1 0
46124 1 0
47125 1 6
48126 1 0
48127 1 0
48128 1 0
49129 1 0
49130 1 0
49131 1 0
50132 1 6
51133 1 0
51134 1 0
51135 1 0
52136 1 0
52137 1 0
52138 1 0
55139 1 0
56140 1 6
58141 1 6
60142 1 0
61143 1 0
64144 1 0
67145 1 1
68146 1 0
69147 1 1
70148 1 0
72149 1 1
73150 1 0
73151 1 0
74152 1 0
74153 1 0
75154 1 6
76155 1 0
M END
3D SDF for NP0004313 (Muraymycin B4)
Mrv1652307012117523D
155158 0 0 0 0 999 V2000
-5.6587 -4.3649 -2.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5504 -3.5677 -2.7427 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8480 -2.2310 -2.7884 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8343 -1.4315 -2.0032 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4939 -0.8666 -0.9632 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0352 -0.9727 0.3144 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0986 0.3342 0.9851 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9153 0.4633 2.3733 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.2529 1.7303 2.7273 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7606 1.6598 2.5081 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1539 0.6700 3.5264 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2111 0.4615 3.0766 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0525 -0.5224 3.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7076 -1.1925 4.6155 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3347 -0.7519 2.9600 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7406 -1.6784 1.9218 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9999 -1.7182 0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8014 -1.1950 -0.1224 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9676 -2.6195 -0.1877 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7070 -1.8796 -1.4153 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5038 -0.4276 -1.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5923 0.0162 -0.1694 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2548 0.3425 -2.4696 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1182 1.7260 -2.7086 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5130 2.3463 -2.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4683 1.5486 -2.4053 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8196 3.6445 -2.8562 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8461 2.6004 -2.0254 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7850 2.8611 -0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9466 3.9482 -2.7848 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4424 -3.9543 -0.3907 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6671 -4.1438 -1.2401 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3371 -4.5401 -2.6503 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0253 -4.9545 -2.9421 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0643 -5.1135 -2.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2426 -5.5349 -2.5074 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3532 -4.8300 -0.7651 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1602 0.2976 2.4351 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4817 1.4210 3.2776 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3216 2.6903 2.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8314 2.7737 1.6453 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6369 3.9263 3.5284 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8860 4.6520 3.0344 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7430 4.9455 1.5329 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9306 5.6852 1.0156 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9712 6.0249 -0.4066 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9635 5.0034 -1.4584 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7592 4.1208 -1.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1755 4.1128 -1.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6079 -0.2830 2.1649 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2349 -0.7483 3.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4238 0.7890 1.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2727 1.1607 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9213 1.8372 1.2787 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5261 1.0768 -0.8648 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6696 -2.1193 1.0443 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0326 -2.2588 2.3260 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7977 -3.4048 2.7338 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2938 -3.8721 3.9566 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0256 -4.4052 4.9361 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4175 -4.8302 6.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0571 -4.7088 6.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4245 -5.0588 7.3325 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3406 -4.1596 5.2854 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9518 -3.7632 4.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2113 -3.2538 3.2576 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1602 -2.7627 2.7295 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2119 -3.6517 2.8075 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1049 -2.0647 1.3364 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9159 -2.8487 0.5329 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2494 -0.5442 -2.9264 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1687 -1.2910 -4.1165 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7666 -0.4783 -5.2949 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7423 -1.3953 -6.4487 N 0 0 1 0 0 0 0 0 0 0 0 0
-4.6500 -1.6935 -4.2186 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8694 -2.6808 -5.1554 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3086 -5.4204 -2.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1081 -4.1467 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3890 -4.3171 -3.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9070 -2.0334 -2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9576 -2.0475 -1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9595 -1.3285 0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2281 0.9430 0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8216 0.4638 2.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4287 2.0302 3.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6295 2.5488 2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5564 1.1747 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2344 2.5815 2.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7535 -0.2635 3.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1836 1.0490 4.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5697 1.0826 2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0195 -1.4988 3.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0673 -2.3681 2.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0251 -2.4815 0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6533 -2.3160 -2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1284 -0.2699 -3.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1168 1.8635 -3.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2124 4.0193 -3.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8912 2.1496 -2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0850 2.3436 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8308 2.7595 -0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6297 4.0022 -0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1341 4.6330 -2.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0651 3.7208 -3.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9387 4.3936 -2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7697 -4.3788 0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2507 -3.2011 -1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3411 -4.9298 -0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0544 -5.3188 -3.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5691 -3.6427 -3.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4165 -6.2868 -3.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0550 -5.0605 -2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2199 -5.2517 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8567 0.6832 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7482 3.7650 4.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7947 4.6576 3.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8603 5.6634 3.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8200 4.1757 3.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5675 3.9855 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8160 5.5450 1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9045 5.2474 1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9124 6.6792 1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0798 6.7130 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8313 6.7573 -0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9611 5.5624 -2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9126 3.1611 -0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5505 3.8186 -2.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8325 4.5956 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7172 4.1864 -2.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9239 4.3319 -0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9033 3.0471 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4917 -1.1361 1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2279 -0.2102 3.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6147 -0.6812 4.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5480 -1.8010 3.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9095 1.2534 0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3419 0.3092 1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7822 1.5375 2.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6947 1.8364 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4135 -3.0458 0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7984 -4.1437 1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0926 -4.5422 4.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9858 -5.2705 6.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3098 -4.0518 5.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2128 -1.9904 3.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7503 -3.3779 3.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5581 -1.0650 1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7097 -3.1634 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5792 -2.2051 -3.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5838 0.2374 -5.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7786 -0.0350 -5.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4662 -0.9353 -7.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2967 -2.2877 -6.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2476 -0.7905 -4.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0479 -2.2237 -6.0153 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
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
24 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
19 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
15 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
38 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
7 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
6 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
58 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
4 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
72 75 1 0 0 0 0
75 76 1 0 0 0 0
75 3 1 0 0 0 0
37 31 1 0 0 0 0
69 56 1 0 0 0 0
65 59 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
3 80 1 1 0 0 0
4 81 1 1 0 0 0
6 82 1 6 0 0 0
7 83 1 6 0 0 0
8 84 1 0 0 0 0
9 85 1 0 0 0 0
9 86 1 0 0 0 0
10 87 1 0 0 0 0
10 88 1 0 0 0 0
11 89 1 0 0 0 0
11 90 1 0 0 0 0
12 91 1 0 0 0 0
15 92 1 1 0 0 0
16 93 1 0 0 0 0
19 94 1 1 0 0 0
20 95 1 0 0 0 0
23 96 1 0 0 0 0
24 97 1 6 0 0 0
27 98 1 0 0 0 0
28 99 1 1 0 0 0
29100 1 0 0 0 0
29101 1 0 0 0 0
29102 1 0 0 0 0
30103 1 0 0 0 0
30104 1 0 0 0 0
30105 1 0 0 0 0
31106 1 1 0 0 0
32107 1 0 0 0 0
32108 1 0 0 0 0
33109 1 0 0 0 0
33110 1 0 0 0 0
36111 1 0 0 0 0
36112 1 0 0 0 0
37113 1 0 0 0 0
38114 1 6 0 0 0
42115 1 0 0 0 0
42116 1 0 0 0 0
43117 1 0 0 0 0
43118 1 0 0 0 0
44119 1 0 0 0 0
44120 1 0 0 0 0
45121 1 0 0 0 0
45122 1 0 0 0 0
46123 1 0 0 0 0
46124 1 0 0 0 0
47125 1 6 0 0 0
48126 1 0 0 0 0
48127 1 0 0 0 0
48128 1 0 0 0 0
49129 1 0 0 0 0
49130 1 0 0 0 0
49131 1 0 0 0 0
50132 1 6 0 0 0
51133 1 0 0 0 0
51134 1 0 0 0 0
51135 1 0 0 0 0
52136 1 0 0 0 0
52137 1 0 0 0 0
52138 1 0 0 0 0
55139 1 0 0 0 0
56140 1 6 0 0 0
58141 1 6 0 0 0
60142 1 0 0 0 0
61143 1 0 0 0 0
64144 1 0 0 0 0
67145 1 1 0 0 0
68146 1 0 0 0 0
69147 1 1 0 0 0
70148 1 0 0 0 0
72149 1 1 0 0 0
73150 1 0 0 0 0
73151 1 0 0 0 0
74152 1 0 0 0 0
74153 1 0 0 0 0
75154 1 6 0 0 0
76155 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004313
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])N([H])C(=NC([H])([H])C1([H])[H])N([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])N([H])[H])[C@@]([H])(O[H])[C@@]1([H])OC([H])([H])[H])[C@@]1([H])O[C@@]([H])(N2C([H])=C([H])C(=O)N([H])C2=O)[C@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C47H79N11O18/c1-21(2)12-9-8-10-13-27(60)74-35(23(5)6)30(55-40(65)29(24-14-18-52-45(49)53-24)57-46(70)56-28(22(3)4)42(66)67)39(64)51-17-11-16-50-31(43(68)69)36(76-44-38(72-7)32(61)25(20-48)73-44)37-33(62)34(63)41(75-37)58-19-15-26(59)54-47(58)71/h15,19,21-25,28-38,41,44,50,61-63H,8-14,16-18,20,48H2,1-7H3,(H,51,64)(H,55,65)(H,66,67)(H,68,69)(H3,49,52,53)(H,54,59,71)(H2,56,57,70)/t24-,25+,28-,29-,30-,31-,32+,33-,34+,35-,36-,37-,38+,41+,44-/m0/s1
> <INCHI_KEY>
RGWUCUXNSQFHNH-XOCXMJSNSA-N
> <FORMULA>
C47H79N11O18
> <MOLECULAR_WEIGHT>
1086.208
> <EXACT_MASS>
1085.560454748
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
155
> <JCHEM_AVERAGE_POLARIZABILITY>
110.0516429941099
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(1S,2S)-1-[(3-{[(1S,2S)-2-{[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino}propyl)carbamoyl]-3-methyl-2-[(7-methyloctanoyl)oxy]butyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid
> <ALOGPS_LOGP>
-0.68
> <JCHEM_LOGP>
-6.657667133708663
> <ALOGPS_LOGS>
-3.51
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
3.316184953268055
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3746030514837124
> <JCHEM_PKA_STRONGEST_BASIC>
10.589078582359713
> <JCHEM_POLAR_SURFACE_AREA>
435.71000000000004
> <JCHEM_REFRACTIVITY>
260.90520000000015
> <JCHEM_ROTATABLE_BOND_COUNT>
31
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.39e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(1S,2S)-1-[(3-{[(1S,2S)-2-{[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino}propyl)carbamoyl]-3-methyl-2-[(7-methyloctanoyl)oxy]butyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004313 (Muraymycin B4)
RDKit 3D
155158 0 0 0 0 0 0 0 0999 V2000
-5.6587 -4.3649 -2.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5504 -3.5677 -2.7427 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8480 -2.2310 -2.7884 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8343 -1.4315 -2.0032 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4939 -0.8666 -0.9632 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0352 -0.9727 0.3144 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0986 0.3342 0.9851 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9153 0.4633 2.3733 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2529 1.7303 2.7273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7606 1.6598 2.5081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1539 0.6700 3.5264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2111 0.4615 3.0766 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0525 -0.5224 3.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7076 -1.1925 4.6155 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3347 -0.7519 2.9600 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7406 -1.6784 1.9218 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9999 -1.7182 0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8014 -1.1950 -0.1224 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9676 -2.6195 -0.1877 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7070 -1.8796 -1.4153 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5038 -0.4276 -1.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5923 0.0162 -0.1694 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2548 0.3425 -2.4696 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1182 1.7260 -2.7086 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5130 2.3463 -2.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4683 1.5486 -2.4053 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8196 3.6445 -2.8562 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8461 2.6004 -2.0254 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7850 2.8611 -0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9466 3.9482 -2.7848 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4424 -3.9543 -0.3907 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6671 -4.1438 -1.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3371 -4.5401 -2.6503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0253 -4.9545 -2.9421 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0643 -5.1135 -2.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2426 -5.5349 -2.5074 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3532 -4.8300 -0.7651 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1602 0.2976 2.4351 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4817 1.4210 3.2776 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3216 2.6903 2.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8314 2.7737 1.6453 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6369 3.9263 3.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8860 4.6520 3.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7430 4.9455 1.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9306 5.6852 1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9712 6.0249 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9635 5.0034 -1.4584 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7592 4.1208 -1.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1755 4.1128 -1.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6079 -0.2830 2.1649 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2349 -0.7483 3.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4238 0.7890 1.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2727 1.1607 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9213 1.8372 1.2787 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5261 1.0768 -0.8648 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6696 -2.1193 1.0443 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0326 -2.2588 2.3260 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7977 -3.4048 2.7338 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2938 -3.8721 3.9566 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0256 -4.4052 4.9361 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4175 -4.8302 6.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0571 -4.7088 6.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4245 -5.0588 7.3325 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3406 -4.1596 5.2854 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9518 -3.7632 4.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2113 -3.2538 3.2576 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1602 -2.7627 2.7295 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2119 -3.6517 2.8075 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1049 -2.0647 1.3364 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9159 -2.8487 0.5329 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2494 -0.5442 -2.9264 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1687 -1.2910 -4.1165 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7666 -0.4783 -5.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7423 -1.3953 -6.4487 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6500 -1.6935 -4.2186 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8694 -2.6808 -5.1554 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3086 -5.4204 -2.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1081 -4.1467 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3890 -4.3171 -3.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9070 -2.0334 -2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9576 -2.0475 -1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9595 -1.3285 0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2281 0.9430 0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8216 0.4638 2.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4287 2.0302 3.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6295 2.5488 2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5564 1.1747 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2344 2.5815 2.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7535 -0.2635 3.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1836 1.0490 4.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5697 1.0826 2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0195 -1.4988 3.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0673 -2.3681 2.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0251 -2.4815 0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6533 -2.3160 -2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1284 -0.2699 -3.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1168 1.8635 -3.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2124 4.0193 -3.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8912 2.1496 -2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0850 2.3436 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8308 2.7595 -0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6297 4.0022 -0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1341 4.6330 -2.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0651 3.7208 -3.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9387 4.3936 -2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7697 -4.3788 0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2507 -3.2011 -1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3411 -4.9298 -0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0544 -5.3188 -3.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5691 -3.6427 -3.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4165 -6.2868 -3.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0550 -5.0605 -2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2199 -5.2517 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8567 0.6832 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7482 3.7650 4.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7947 4.6576 3.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8603 5.6634 3.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8200 4.1757 3.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5675 3.9855 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8160 5.5450 1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9045 5.2474 1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9124 6.6792 1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0798 6.7130 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8313 6.7573 -0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9611 5.5624 -2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9126 3.1611 -0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5505 3.8186 -2.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8325 4.5956 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7172 4.1864 -2.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9239 4.3319 -0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9033 3.0471 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4917 -1.1361 1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2279 -0.2102 3.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6147 -0.6812 4.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5480 -1.8010 3.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9095 1.2534 0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3419 0.3092 1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7822 1.5375 2.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6947 1.8364 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4135 -3.0458 0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7984 -4.1437 1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0926 -4.5422 4.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9858 -5.2705 6.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3098 -4.0518 5.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2128 -1.9904 3.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7503 -3.3779 3.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5581 -1.0650 1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7097 -3.1634 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5792 -2.2051 -3.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5838 0.2374 -5.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7786 -0.0350 -5.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4662 -0.9353 -7.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2967 -2.2877 -6.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2476 -0.7905 -4.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0479 -2.2237 -6.0153 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
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
24 28 1 0
28 29 1 0
28 30 1 0
19 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
35 36 1 0
35 37 1 0
15 38 1 0
38 39 1 0
39 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
47 49 1 0
38 50 1 0
50 51 1 0
50 52 1 0
7 53 1 0
53 54 2 0
53 55 1 0
6 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 2 0
61 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
65 66 2 0
58 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
4 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
72 75 1 0
75 76 1 0
75 3 1 0
37 31 1 0
69 56 1 0
65 59 1 0
1 77 1 0
1 78 1 0
1 79 1 0
3 80 1 1
4 81 1 1
6 82 1 6
7 83 1 6
8 84 1 0
9 85 1 0
9 86 1 0
10 87 1 0
10 88 1 0
11 89 1 0
11 90 1 0
12 91 1 0
15 92 1 1
16 93 1 0
19 94 1 1
20 95 1 0
23 96 1 0
24 97 1 6
27 98 1 0
28 99 1 1
29100 1 0
29101 1 0
29102 1 0
30103 1 0
30104 1 0
30105 1 0
31106 1 1
32107 1 0
32108 1 0
33109 1 0
33110 1 0
36111 1 0
36112 1 0
37113 1 0
38114 1 6
42115 1 0
42116 1 0
43117 1 0
43118 1 0
44119 1 0
44120 1 0
45121 1 0
45122 1 0
46123 1 0
46124 1 0
47125 1 6
48126 1 0
48127 1 0
48128 1 0
49129 1 0
49130 1 0
49131 1 0
50132 1 6
51133 1 0
51134 1 0
51135 1 0
52136 1 0
52137 1 0
52138 1 0
55139 1 0
56140 1 6
58141 1 6
60142 1 0
61143 1 0
64144 1 0
67145 1 1
68146 1 0
69147 1 1
70148 1 0
72149 1 1
73150 1 0
73151 1 0
74152 1 0
74153 1 0
75154 1 6
76155 1 0
M END
PDB for NP0004313 (Muraymycin B4)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -5.659 -4.365 -2.457 0.00 0.00 C+0 HETATM 2 O UNK 0 -4.550 -3.568 -2.743 0.00 0.00 O+0 HETATM 3 C UNK 0 -4.848 -2.231 -2.788 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.834 -1.432 -2.003 0.00 0.00 C+0 HETATM 5 O UNK 0 -4.494 -0.867 -0.963 0.00 0.00 O+0 HETATM 6 C UNK 0 -4.035 -0.973 0.314 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.099 0.334 0.985 0.00 0.00 C+0 HETATM 8 N UNK 0 -3.915 0.463 2.373 0.00 0.00 N+0 HETATM 9 C UNK 0 -3.253 1.730 2.727 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.761 1.660 2.508 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.154 0.670 3.526 0.00 0.00 C+0 HETATM 12 N UNK 0 0.211 0.462 3.077 0.00 0.00 N+0 HETATM 13 C UNK 0 1.052 -0.522 3.646 0.00 0.00 C+0 HETATM 14 O UNK 0 0.708 -1.192 4.615 0.00 0.00 O+0 HETATM 15 C UNK 0 2.335 -0.752 2.960 0.00 0.00 C+0 HETATM 16 N UNK 0 1.741 -1.678 1.922 0.00 0.00 N+0 HETATM 17 C UNK 0 2.000 -1.718 0.581 0.00 0.00 C+0 HETATM 18 O UNK 0 2.801 -1.195 -0.122 0.00 0.00 O+0 HETATM 19 C UNK 0 0.968 -2.619 -0.188 0.00 0.00 C+0 HETATM 20 N UNK 0 0.707 -1.880 -1.415 0.00 0.00 N+0 HETATM 21 C UNK 0 0.504 -0.428 -1.332 0.00 0.00 C+0 HETATM 22 O UNK 0 0.592 0.016 -0.169 0.00 0.00 O+0 HETATM 23 N UNK 0 0.255 0.343 -2.470 0.00 0.00 N+0 HETATM 24 C UNK 0 0.118 1.726 -2.709 0.00 0.00 C+0 HETATM 25 C UNK 0 1.513 2.346 -2.659 0.00 0.00 C+0 HETATM 26 O UNK 0 2.468 1.549 -2.405 0.00 0.00 O+0 HETATM 27 O UNK 0 1.820 3.644 -2.856 0.00 0.00 O+0 HETATM 28 C UNK 0 -0.846 2.600 -2.025 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.785 2.861 -0.577 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.947 3.948 -2.785 0.00 0.00 C+0 HETATM 31 C UNK 0 1.442 -3.954 -0.391 0.00 0.00 C+0 HETATM 32 C UNK 0 2.667 -4.144 -1.240 0.00 0.00 C+0 HETATM 33 C UNK 0 2.337 -4.540 -2.650 0.00 0.00 C+0 HETATM 34 N UNK 0 1.025 -4.955 -2.942 0.00 0.00 N+0 HETATM 35 C UNK 0 0.064 -5.114 -2.145 0.00 0.00 C+0 HETATM 36 N UNK 0 -1.243 -5.535 -2.507 0.00 0.00 N+0 HETATM 37 N UNK 0 0.353 -4.830 -0.765 0.00 0.00 N+0 HETATM 38 C UNK 0 3.160 0.298 2.435 0.00 0.00 C+0 HETATM 39 O UNK 0 3.482 1.421 3.278 0.00 0.00 O+0 HETATM 40 C UNK 0 3.322 2.690 2.835 0.00 0.00 C+0 HETATM 41 O UNK 0 2.831 2.774 1.645 0.00 0.00 O+0 HETATM 42 C UNK 0 3.637 3.926 3.528 0.00 0.00 C+0 HETATM 43 C UNK 0 4.886 4.652 3.034 0.00 0.00 C+0 HETATM 44 C UNK 0 4.743 4.946 1.533 0.00 0.00 C+0 HETATM 45 C UNK 0 5.931 5.685 1.016 0.00 0.00 C+0 HETATM 46 C UNK 0 5.971 6.025 -0.407 0.00 0.00 C+0 HETATM 47 C UNK 0 5.963 5.003 -1.458 0.00 0.00 C+0 HETATM 48 C UNK 0 4.759 4.121 -1.518 0.00 0.00 C+0 HETATM 49 C UNK 0 7.176 4.113 -1.499 0.00 0.00 C+0 HETATM 50 C UNK 0 4.608 -0.283 2.165 0.00 0.00 C+0 HETATM 51 C UNK 0 5.235 -0.748 3.456 0.00 0.00 C+0 HETATM 52 C UNK 0 5.424 0.789 1.541 0.00 0.00 C+0 HETATM 53 C UNK 0 -5.273 1.161 0.488 0.00 0.00 C+0 HETATM 54 O UNK 0 -5.921 1.837 1.279 0.00 0.00 O+0 HETATM 55 O UNK 0 -5.526 1.077 -0.865 0.00 0.00 O+0 HETATM 56 C UNK 0 -4.670 -2.119 1.044 0.00 0.00 C+0 HETATM 57 O UNK 0 -4.033 -2.259 2.326 0.00 0.00 O+0 HETATM 58 C UNK 0 -4.798 -3.405 2.734 0.00 0.00 C+0 HETATM 59 N UNK 0 -4.294 -3.872 3.957 0.00 0.00 N+0 HETATM 60 C UNK 0 -5.026 -4.405 4.936 0.00 0.00 C+0 HETATM 61 C UNK 0 -4.418 -4.830 6.125 0.00 0.00 C+0 HETATM 62 C UNK 0 -3.057 -4.709 6.307 0.00 0.00 C+0 HETATM 63 O UNK 0 -2.425 -5.059 7.332 0.00 0.00 O+0 HETATM 64 N UNK 0 -2.341 -4.160 5.285 0.00 0.00 N+0 HETATM 65 C UNK 0 -2.952 -3.763 4.166 0.00 0.00 C+0 HETATM 66 O UNK 0 -2.211 -3.254 3.258 0.00 0.00 O+0 HETATM 67 C UNK 0 -6.160 -2.763 2.729 0.00 0.00 C+0 HETATM 68 O UNK 0 -7.212 -3.652 2.808 0.00 0.00 O+0 HETATM 69 C UNK 0 -6.105 -2.065 1.336 0.00 0.00 C+0 HETATM 70 O UNK 0 -6.916 -2.849 0.533 0.00 0.00 O+0 HETATM 71 O UNK 0 -3.249 -0.544 -2.926 0.00 0.00 O+0 HETATM 72 C UNK 0 -3.169 -1.291 -4.117 0.00 0.00 C+0 HETATM 73 C UNK 0 -2.767 -0.478 -5.295 0.00 0.00 C+0 HETATM 74 N UNK 0 -2.742 -1.395 -6.449 0.00 0.00 N+0 HETATM 75 C UNK 0 -4.650 -1.694 -4.219 0.00 0.00 C+0 HETATM 76 O UNK 0 -4.869 -2.681 -5.155 0.00 0.00 O+0 HETATM 77 H UNK 0 -5.309 -5.420 -2.437 0.00 0.00 H+0 HETATM 78 H UNK 0 -6.108 -4.147 -1.507 0.00 0.00 H+0 HETATM 79 H UNK 0 -6.389 -4.317 -3.317 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.907 -2.033 -2.496 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.958 -2.047 -1.644 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.959 -1.329 0.217 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.228 0.943 0.518 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.822 0.464 2.909 0.00 0.00 H+0 HETATM 85 H UNK 0 -3.429 2.030 3.766 0.00 0.00 H+0 HETATM 86 H UNK 0 -3.630 2.549 2.066 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.556 1.175 1.519 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.234 2.582 2.577 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.754 -0.264 3.402 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.184 1.049 4.538 0.00 0.00 H+0 HETATM 91 H UNK 0 0.570 1.083 2.319 0.00 0.00 H+0 HETATM 92 H UNK 0 3.019 -1.499 3.483 0.00 0.00 H+0 HETATM 93 H UNK 0 1.067 -2.368 2.397 0.00 0.00 H+0 HETATM 94 H UNK 0 0.025 -2.482 0.435 0.00 0.00 H+0 HETATM 95 H UNK 0 0.653 -2.316 -2.312 0.00 0.00 H+0 HETATM 96 H UNK 0 0.128 -0.270 -3.382 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.117 1.863 -3.831 0.00 0.00 H+0 HETATM 98 H UNK 0 2.212 4.019 -3.738 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.891 2.150 -2.278 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.085 2.344 0.042 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.831 2.760 -0.150 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.630 4.002 -0.456 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.134 4.633 -2.527 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.065 3.721 -3.853 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.939 4.394 -2.447 0.00 0.00 H+0 HETATM 106 H UNK 0 1.770 -4.379 0.645 0.00 0.00 H+0 HETATM 107 H UNK 0 3.251 -3.201 -1.221 0.00 0.00 H+0 HETATM 108 H UNK 0 3.341 -4.930 -0.840 0.00 0.00 H+0 HETATM 109 H UNK 0 3.054 -5.319 -3.049 0.00 0.00 H+0 HETATM 110 H UNK 0 2.569 -3.643 -3.290 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.417 -6.287 -3.195 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.055 -5.061 -2.064 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.220 -5.252 -0.034 0.00 0.00 H+0 HETATM 114 H UNK 0 2.857 0.683 1.493 0.00 0.00 H+0 HETATM 115 H UNK 0 3.748 3.765 4.641 0.00 0.00 H+0 HETATM 116 H UNK 0 2.795 4.658 3.441 0.00 0.00 H+0 HETATM 117 H UNK 0 4.860 5.663 3.537 0.00 0.00 H+0 HETATM 118 H UNK 0 5.820 4.176 3.309 0.00 0.00 H+0 HETATM 119 H UNK 0 4.567 3.986 1.004 0.00 0.00 H+0 HETATM 120 H UNK 0 3.816 5.545 1.424 0.00 0.00 H+0 HETATM 121 H UNK 0 6.904 5.247 1.401 0.00 0.00 H+0 HETATM 122 H UNK 0 5.912 6.679 1.577 0.00 0.00 H+0 HETATM 123 H UNK 0 5.080 6.713 -0.601 0.00 0.00 H+0 HETATM 124 H UNK 0 6.831 6.757 -0.549 0.00 0.00 H+0 HETATM 125 H UNK 0 5.961 5.562 -2.449 0.00 0.00 H+0 HETATM 126 H UNK 0 4.913 3.161 -0.991 0.00 0.00 H+0 HETATM 127 H UNK 0 4.551 3.819 -2.600 0.00 0.00 H+0 HETATM 128 H UNK 0 3.833 4.596 -1.161 0.00 0.00 H+0 HETATM 129 H UNK 0 7.717 4.186 -2.466 0.00 0.00 H+0 HETATM 130 H UNK 0 7.924 4.332 -0.727 0.00 0.00 H+0 HETATM 131 H UNK 0 6.903 3.047 -1.369 0.00 0.00 H+0 HETATM 132 H UNK 0 4.492 -1.136 1.533 0.00 0.00 H+0 HETATM 133 H UNK 0 6.228 -0.210 3.601 0.00 0.00 H+0 HETATM 134 H UNK 0 4.615 -0.681 4.342 0.00 0.00 H+0 HETATM 135 H UNK 0 5.548 -1.801 3.326 0.00 0.00 H+0 HETATM 136 H UNK 0 4.910 1.253 0.665 0.00 0.00 H+0 HETATM 137 H UNK 0 6.342 0.309 1.117 0.00 0.00 H+0 HETATM 138 H UNK 0 5.782 1.538 2.281 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.695 1.836 -1.487 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.414 -3.046 0.505 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.798 -4.144 1.906 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.093 -4.542 4.880 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.986 -5.271 6.942 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.310 -4.052 5.399 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.213 -1.990 3.515 0.00 0.00 H+0 HETATM 146 H UNK 0 -7.750 -3.378 3.614 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.558 -1.065 1.375 0.00 0.00 H+0 HETATM 148 H UNK 0 -7.710 -3.163 1.031 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.579 -2.205 -3.951 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.584 0.237 -5.542 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.779 -0.035 -5.258 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.466 -0.935 -7.327 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.297 -2.288 -6.220 0.00 0.00 H+0 HETATM 154 H UNK 0 -5.248 -0.791 -4.341 0.00 0.00 H+0 HETATM 155 H UNK 0 -5.048 -2.224 -6.015 0.00 0.00 H+0 CONECT 1 2 77 78 79 CONECT 2 1 3 CONECT 3 2 4 75 80 CONECT 4 3 5 71 81 CONECT 5 4 6 CONECT 6 5 7 56 82 CONECT 7 6 8 53 83 CONECT 8 7 9 84 CONECT 9 8 10 85 86 CONECT 10 9 11 87 88 CONECT 11 10 12 89 90 CONECT 12 11 13 91 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 38 92 CONECT 16 15 17 93 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 31 94 CONECT 20 19 21 95 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 96 CONECT 24 23 25 28 97 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 98 CONECT 28 24 29 30 99 CONECT 29 28 100 101 102 CONECT 30 28 103 104 105 CONECT 31 19 32 37 106 CONECT 32 31 33 107 108 CONECT 33 32 34 109 110 CONECT 34 33 35 CONECT 35 34 36 37 CONECT 36 35 111 112 CONECT 37 35 31 113 CONECT 38 15 39 50 114 CONECT 39 38 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 115 116 CONECT 43 42 44 117 118 CONECT 44 43 45 119 120 CONECT 45 44 46 121 122 CONECT 46 45 47 123 124 CONECT 47 46 48 49 125 CONECT 48 47 126 127 128 CONECT 49 47 129 130 131 CONECT 50 38 51 52 132 CONECT 51 50 133 134 135 CONECT 52 50 136 137 138 CONECT 53 7 54 55 CONECT 54 53 CONECT 55 53 139 CONECT 56 6 57 69 140 CONECT 57 56 58 CONECT 58 57 59 67 141 CONECT 59 58 60 65 CONECT 60 59 61 142 CONECT 61 60 62 143 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 144 CONECT 65 64 66 59 CONECT 66 65 CONECT 67 58 68 69 145 CONECT 68 67 146 CONECT 69 67 70 56 147 CONECT 70 69 148 CONECT 71 4 72 CONECT 72 71 73 75 149 CONECT 73 72 74 150 151 CONECT 74 73 152 153 CONECT 75 72 76 3 154 CONECT 76 75 155 CONECT 77 1 CONECT 78 1 CONECT 79 1 CONECT 80 3 CONECT 81 4 CONECT 82 6 CONECT 83 7 CONECT 84 8 CONECT 85 9 CONECT 86 9 CONECT 87 10 CONECT 88 10 CONECT 89 11 CONECT 90 11 CONECT 91 12 CONECT 92 15 CONECT 93 16 CONECT 94 19 CONECT 95 20 CONECT 96 23 CONECT 97 24 CONECT 98 27 CONECT 99 28 CONECT 100 29 CONECT 101 29 CONECT 102 29 CONECT 103 30 CONECT 104 30 CONECT 105 30 CONECT 106 31 CONECT 107 32 CONECT 108 32 CONECT 109 33 CONECT 110 33 CONECT 111 36 CONECT 112 36 CONECT 113 37 CONECT 114 38 CONECT 115 42 CONECT 116 42 CONECT 117 43 CONECT 118 43 CONECT 119 44 CONECT 120 44 CONECT 121 45 CONECT 122 45 CONECT 123 46 CONECT 124 46 CONECT 125 47 CONECT 126 48 CONECT 127 48 CONECT 128 48 CONECT 129 49 CONECT 130 49 CONECT 131 49 CONECT 132 50 CONECT 133 51 CONECT 134 51 CONECT 135 51 CONECT 136 52 CONECT 137 52 CONECT 138 52 CONECT 139 55 CONECT 140 56 CONECT 141 58 CONECT 142 60 CONECT 143 61 CONECT 144 64 CONECT 145 67 CONECT 146 68 CONECT 147 69 CONECT 148 70 CONECT 149 72 CONECT 150 73 CONECT 151 73 CONECT 152 74 CONECT 153 74 CONECT 154 75 CONECT 155 76 MASTER 0 0 0 0 0 0 0 0 155 0 316 0 END SMILES for NP0004313 (Muraymycin B4)[H]OC(=O)[C@@]([H])(N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])N([H])C(=NC([H])([H])C1([H])[H])N([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])N([H])[H])[C@@]([H])(O[H])[C@@]1([H])OC([H])([H])[H])[C@@]1([H])O[C@@]([H])(N2C([H])=C([H])C(=O)N([H])C2=O)[C@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0004313 (Muraymycin B4)InChI=1S/C47H79N11O18/c1-21(2)12-9-8-10-13-27(60)74-35(23(5)6)30(55-40(65)29(24-14-18-52-45(49)53-24)57-46(70)56-28(22(3)4)42(66)67)39(64)51-17-11-16-50-31(43(68)69)36(76-44-38(72-7)32(61)25(20-48)73-44)37-33(62)34(63)41(75-37)58-19-15-26(59)54-47(58)71/h15,19,21-25,28-38,41,44,50,61-63H,8-14,16-18,20,48H2,1-7H3,(H,51,64)(H,55,65)(H,66,67)(H,68,69)(H3,49,52,53)(H,54,59,71)(H2,56,57,70)/t24-,25+,28-,29-,30-,31-,32+,33-,34+,35-,36-,37-,38+,41+,44-/m0/s1 3D Structure for NP0004313 (Muraymycin B4) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C47H79N11O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1086.2080 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1085.56045 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(1S,2S)-1-[(3-{[(1S,2S)-2-{[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino}propyl)carbamoyl]-3-methyl-2-[(7-methyloctanoyl)oxy]butyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(1S,2S)-1-[(3-{[(1S,2S)-2-{[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino}propyl)carbamoyl]-3-methyl-2-[(7-methyloctanoyl)oxy]butyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H]1[C@H](O)[C@@H](CN)O[C@H]1O[C@@H]([C@H](NCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(O)=O)[C@@H]1CCN=C(N)N1)[C@@H](OC(=O)CCCCCC(C)C)C(C)C)C(O)=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C47H79N11O18/c1-21(2)12-9-8-10-13-27(60)74-35(23(5)6)30(55-40(65)29(24-14-18-52-45(49)53-24)57-46(70)56-28(22(3)4)42(66)67)39(64)51-17-11-16-50-31(43(68)69)36(76-44-38(72-7)32(61)25(20-48)73-44)37-33(62)34(63)41(75-37)58-19-15-26(59)54-47(58)71/h15,19,21-25,28-38,41,44,50,61-63H,8-14,16-18,20,48H2,1-7H3,(H,51,64)(H,55,65)(H,66,67)(H,68,69)(H3,49,52,53)(H,54,59,71)(H2,56,57,70)/t24-,25+,28-,29-,30-,31-,32+,33-,34+,35-,36-,37-,38+,41+,44-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RGWUCUXNSQFHNH-XOCXMJSNSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Dipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aromatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA012457 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78442674 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586564 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
