Showing NP-Card for Nukacin ISK-1 (NP0003602)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:48:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:46:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003602 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Nukacin ISK-1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 4-({1-[(1-{[5-Amino-1-({1-[(1-{[5-amino-1-({2-carboxy-1-[(3-methyl-1-oxopentan-2-yl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)pentyl]-C-hydroxycarbonimidoyl}-3-(methylsulfanyl)propyl)-C-hydroxycarbonimidoyl]-2-methylpropyl}-C-hydroxycarbonimidoyl)pentyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl)-C-hydroxycarbonimidoyl]-2-(C-hydroxycarbonimidoyl)ethyl}-C-hydroxycarbonimidoyl)-4-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}butanoic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Nukacin ISK-1 is found in Staphylococcus and Staphylococcus warneri. It was first documented in 2000 (PMID: 11193411). Based on a literature review very few articles have been published on 4-({1-[(1-{[5-amino-1-({1-[(1-{[5-amino-1-({2-carboxy-1-[(3-methyl-1-oxopentan-2-yl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)pentyl]-C-hydroxycarbonimidoyl}-3-(methylsulfanyl)propyl)-C-hydroxycarbonimidoyl]-2-methylpropyl}-C-hydroxycarbonimidoyl)pentyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl)-C-hydroxycarbonimidoyl]-2-(C-hydroxycarbonimidoyl)ethyl}-C-hydroxycarbonimidoyl)-4-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}butanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003602 (Nukacin ISK-1)
Mrv1652307012117103D
167166 0 0 0 0 999 V2000
-13.9681 5.8454 -1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0133 4.7396 -0.2164 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.5715 3.5070 -0.8671 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.9783 3.8862 -1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7326 2.3637 0.1269 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.3163 1.2087 -0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7355 0.1167 -0.5789 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5057 1.9398 0.7403 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.2118 1.9694 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9959 2.3830 -0.9419 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0381 1.5085 0.9766 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.3220 1.0004 2.3665 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.8720 2.0099 3.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9934 3.1964 2.9001 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2552 1.6716 4.5616 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1354 0.6196 0.3041 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7460 0.7588 0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3365 1.6850 1.2351 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7853 -0.1427 -0.1322 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3190 -1.5594 -0.2795 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7213 -2.2169 0.9785 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2154 -3.6248 0.7827 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4075 -3.6542 -0.1369 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.4997 -2.8743 0.3393 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4554 -0.0858 0.4756 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2975 -0.6571 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4965 -1.2561 -1.2050 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9497 -0.6902 0.4417 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6184 -1.5904 1.5415 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9990 -1.7208 2.9117 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6127 -1.9551 3.5304 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.5838 -0.4983 3.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0151 -1.1371 -0.6391 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7966 -0.5797 -0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3426 0.4061 -0.3362 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9426 -1.1615 -2.0464 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3035 -0.4574 -2.1367 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4322 -0.8154 -1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2287 -1.7579 -0.4850 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7102 -0.1707 -1.4031 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4577 -0.2487 -2.7104 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9365 -1.4655 -3.2817 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2608 -2.6129 -3.8350 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3288 -3.3910 -2.9926 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8629 -4.6187 -3.7336 N 0 0 2 0 0 0 0 0 0 0 0 0
3.6280 -0.6960 -0.3555 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5847 0.0962 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7031 1.3053 0.0354 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4260 -0.5834 1.3244 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6218 -0.9276 2.5622 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1122 0.2226 3.1542 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5329 0.2671 1.7467 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8405 -0.1859 1.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9634 -1.3305 0.9700 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0627 0.5309 1.9164 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1915 0.5302 3.4359 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0388 1.1957 4.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9061 2.5984 4.0975 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1136 0.4537 4.5751 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2056 -0.2367 1.4049 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3314 0.3052 0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4534 1.5235 0.5960 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3949 -0.6645 0.2973 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8166 -1.4618 -0.8487 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7501 -2.4848 -1.3673 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9477 -1.9960 -2.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0180 -0.9027 -2.5957 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1197 -2.7732 -2.0260 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5459 0.1197 -0.1829 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8003 -0.1683 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7186 -1.1498 1.2816 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1267 0.3289 0.1827 C 0 0 2 0 0 0 0 0 0 0 0 0
17.0594 -0.1521 1.2390 N 0 0 1 0 0 0 0 0 0 0 0 0
16.3974 1.7741 0.0214 C 0 0 1 0 0 0 0 0 0 0 0 0
15.8045 2.4710 -1.1610 C 0 0 1 0 0 0 0 0 0 0 0 0
16.4209 4.2150 -1.0913 S 0 0 0 0 0 0 0 0 0 0 0 0
15.6796 4.9862 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7509 -1.1833 -3.2987 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2024 0.1828 -3.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1027 -1.9703 -4.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.8126 6.5754 -1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9601 5.4801 -2.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0331 6.4432 -1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7494 5.0325 0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0076 4.5861 0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9776 3.2331 -1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6333 3.7400 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0442 4.9544 -1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2834 3.2128 -2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4431 2.7711 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2773 1.2331 -1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6100 1.5040 1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4133 2.4782 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9359 0.0775 2.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3462 0.6704 2.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6171 1.7299 5.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4858 -0.1427 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6254 0.1544 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5563 -2.1634 -0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1758 -1.4805 -0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7861 -2.3202 1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5146 -1.6710 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5457 -4.0778 1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4373 -4.2818 0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7074 -4.7181 -0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0797 -3.2518 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2551 -2.6589 -0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6806 -2.8591 1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3153 0.4768 1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5656 0.3430 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7213 -2.6877 1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4141 -1.6347 1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4284 -0.9046 3.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3586 -2.6328 3.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4870 -0.4167 3.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9567 -0.4924 4.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9749 0.4325 3.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3767 -1.9577 -1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7825 -2.2274 -1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4613 0.3413 -2.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6785 0.9368 -1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8275 0.3406 -3.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3649 0.4686 -2.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8032 -1.8519 -2.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6748 -1.1275 -4.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0219 -3.3949 -4.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7618 -2.3377 -4.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3165 -2.8649 -2.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6471 -3.6925 -2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2029 -4.3295 -4.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3695 -5.2244 -3.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5252 -1.7004 -0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8183 -1.5439 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3347 -1.3733 3.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8329 -1.6550 2.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7579 0.0939 4.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3218 1.1684 2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0690 1.5605 1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1154 1.0903 3.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2757 -0.5176 3.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4414 3.2204 3.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2538 3.0124 4.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1011 -1.2896 1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7101 -1.3228 1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8471 -1.9321 -0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5937 -0.7478 -1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0592 -3.1415 -0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1946 -3.1889 -2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7537 -2.7831 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3269 0.8615 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5809 -0.1538 -0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9010 -1.1850 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0530 0.0263 0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0621 2.3722 0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5305 1.8911 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0830 2.0108 -2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7154 2.5918 -1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0383 6.0436 0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5588 5.0014 0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8863 4.3875 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7098 -1.7409 -3.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
5 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
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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
11 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
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20 21 1 0 0 0 0
21 22 1 0 0 0 0
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19 25 1 0 0 0 0
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33 34 1 0 0 0 0
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46 47 1 0 0 0 0
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61 62 2 0 0 0 0
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74 75 1 0 0 0 0
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36 78 1 0 0 0 0
78 79 1 0 0 0 0
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1 81 1 0 0 0 0
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1 83 1 0 0 0 0
2 84 1 0 0 0 0
2 85 1 0 0 0 0
3 86 1 6 0 0 0
4 87 1 0 0 0 0
4 88 1 0 0 0 0
4 89 1 0 0 0 0
5 90 1 1 0 0 0
6 91 1 0 0 0 0
8 92 1 0 0 0 0
11 93 1 1 0 0 0
12 94 1 0 0 0 0
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15 96 1 0 0 0 0
16 97 1 0 0 0 0
19 98 1 6 0 0 0
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80165 1 0 0 0 0
80166 1 0 0 0 0
80167 1 0 0 0 0
M END
3D MOL for NP0003602 (Nukacin ISK-1)
RDKit 3D
167166 0 0 0 0 0 0 0 0999 V2000
-13.9681 5.8454 -1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0133 4.7396 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5715 3.5070 -0.8671 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.9783 3.8862 -1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7326 2.3637 0.1269 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.3163 1.2087 -0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7355 0.1167 -0.5789 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5057 1.9398 0.7403 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.2118 1.9694 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9959 2.3830 -0.9419 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0381 1.5085 0.9766 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.3220 1.0004 2.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8720 2.0099 3.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9934 3.1964 2.9001 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2552 1.6716 4.5616 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1354 0.6196 0.3041 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7460 0.7588 0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3365 1.6850 1.2351 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7853 -0.1427 -0.1322 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3190 -1.5594 -0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7213 -2.2169 0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2154 -3.6248 0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4075 -3.6542 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4997 -2.8743 0.3393 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4554 -0.0858 0.4756 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2975 -0.6571 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4965 -1.2561 -1.2050 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9497 -0.6902 0.4417 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6184 -1.5904 1.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9990 -1.7208 2.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
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80165 1 0
80166 1 0
80167 1 0
M END
3D SDF for NP0003602 (Nukacin ISK-1)
Mrv1652307012117103D
167166 0 0 0 0 999 V2000
-13.9681 5.8454 -1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
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-12.2552 1.6716 4.5616 O 0 0 0 0 0 0 0 0 0 0 0 0
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-8.7460 0.7588 0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.5847 0.0962 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7031 1.3053 0.0354 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4260 -0.5834 1.3244 C 0 0 2 0 0 0 0 0 0 0 0 0
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7.9061 2.5984 4.0975 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1136 0.4537 4.5751 O 0 0 0 0 0 0 0 0 0 0 0 0
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11.3314 0.3052 0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4534 1.5235 0.5960 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3949 -0.6645 0.2973 C 0 0 1 0 0 0 0 0 0 0 0 0
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13.5459 0.1197 -0.1829 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8003 -0.1683 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7186 -1.1498 1.2816 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1267 0.3289 0.1827 C 0 0 2 0 0 0 0 0 0 0 0 0
17.0594 -0.1521 1.2390 N 0 0 1 0 0 0 0 0 0 0 0 0
16.3974 1.7741 0.0214 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.3586 -2.6328 3.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4870 -0.4167 3.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9567 -0.4924 4.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9749 0.4325 3.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7825 -2.2274 -1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4613 0.3413 -2.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6785 0.9368 -1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8275 0.3406 -3.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3649 0.4686 -2.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8032 -1.8519 -2.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6748 -1.1275 -4.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0219 -3.3949 -4.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7618 -2.3377 -4.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3165 -2.8649 -2.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6471 -3.6925 -2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2029 -4.3295 -4.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3695 -5.2244 -3.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5252 -1.7004 -0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8183 -1.5439 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3347 -1.3733 3.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8329 -1.6550 2.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7579 0.0939 4.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3218 1.1684 2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0690 1.5605 1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1154 1.0903 3.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2757 -0.5176 3.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4414 3.2204 3.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2538 3.0124 4.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1011 -1.2896 1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7101 -1.3228 1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8471 -1.9321 -0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5937 -0.7478 -1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0592 -3.1415 -0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1946 -3.1889 -2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7537 -2.7831 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3269 0.8615 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5809 -0.1538 -0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9010 -1.1850 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0530 0.0263 0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0621 2.3722 0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5305 1.8911 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0830 2.0108 -2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7154 2.5918 -1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0383 6.0436 0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5588 5.0014 0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8863 4.3875 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7098 -1.7409 -3.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5839 0.1150 -4.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3942 0.9276 -3.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8208 -2.9753 -4.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1939 -1.4698 -4.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8260 -2.1192 -5.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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50 51 1 0 0 0 0
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52 53 1 0 0 0 0
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74 75 1 0 0 0 0
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36 78 1 0 0 0 0
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1 81 1 0 0 0 0
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1 83 1 0 0 0 0
2 84 1 0 0 0 0
2 85 1 0 0 0 0
3 86 1 6 0 0 0
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5 90 1 1 0 0 0
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16 97 1 0 0 0 0
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21101 1 0 0 0 0
21102 1 0 0 0 0
22103 1 0 0 0 0
22104 1 0 0 0 0
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23106 1 0 0 0 0
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25109 1 0 0 0 0
28110 1 1 0 0 0
29111 1 0 0 0 0
29112 1 0 0 0 0
30113 1 0 0 0 0
30114 1 0 0 0 0
32115 1 0 0 0 0
32116 1 0 0 0 0
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33118 1 0 0 0 0
36119 1 1 0 0 0
37120 1 0 0 0 0
40121 1 1 0 0 0
41122 1 0 0 0 0
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42125 1 0 0 0 0
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43127 1 0 0 0 0
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45131 1 0 0 0 0
46132 1 0 0 0 0
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79164 1 0 0 0 0
80165 1 0 0 0 0
80166 1 0 0 0 0
80167 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003602
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C([H])=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])O[H])C([H])([H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C49H87N13O16S2/c1-7-27(4)35(24-63)60-47(76)34(23-39(68)69)59-42(71)29(12-8-10-18-50)55-44(73)32(17-21-80-6)57-49(78)40(26(2)3)62-45(74)30(13-9-11-19-51)56-48(77)36(25-64)61-46(75)33(22-37(53)65)58-43(72)31(14-15-38(66)67)54-41(70)28(52)16-20-79-5/h24,26-36,40,64H,7-23,25,50-52H2,1-6H3,(H2,53,65)(H,54,70)(H,55,73)(H,56,77)(H,57,78)(H,58,72)(H,59,71)(H,60,76)(H,61,75)(H,62,74)(H,66,67)(H,68,69)/t27-,28+,29-,30-,31+,32+,33+,34+,35+,36-,40+/m0/s1
> <INCHI_KEY>
HAFVLPSGNZHBMQ-UHFFFAOYSA-N
> <FORMULA>
C49H87N13O16S2
> <MOLECULAR_WEIGHT>
1178.43
> <EXACT_MASS>
1177.583516121
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
167
> <JCHEM_AVERAGE_POLARIZABILITY>
125.10586095638998
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4R)-4-{[(1R)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1R)-1-{[(1R)-1-{[(1S)-5-amino-1-{[(1R)-2-carboxy-1-{[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamoyl}ethyl]carbamoyl}pentyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-2-methylpropyl]carbamoyl}pentyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-4-[(2R)-2-amino-4-(methylsulfanyl)butanamido]butanoic acid
> <ALOGPS_LOGP>
-3.73
> <JCHEM_LOGP>
-10.419981845642042
> <ALOGPS_LOGS>
-4.78
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
4.013849376910088
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.399003425664129
> <JCHEM_PKA_STRONGEST_BASIC>
10.483577728232357
> <JCHEM_POLAR_SURFACE_AREA>
494.9499999999999
> <JCHEM_REFRACTIVITY>
292.8696000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
44
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.95e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-{[(1R)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1R)-1-{[(1R)-1-{[(1S)-5-amino-1-{[(1R)-2-carboxy-1-{[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamoyl}ethyl]carbamoyl}pentyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-2-methylpropyl]carbamoyl}pentyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-4-[(2R)-2-amino-4-(methylsulfanyl)butanamido]butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003602 (Nukacin ISK-1)
RDKit 3D
167166 0 0 0 0 0 0 0 0999 V2000
-13.9681 5.8454 -1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0133 4.7396 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5715 3.5070 -0.8671 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.9783 3.8862 -1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7326 2.3637 0.1269 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.3163 1.2087 -0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7355 0.1167 -0.5789 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5057 1.9398 0.7403 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.2118 1.9694 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9959 2.3830 -0.9419 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0381 1.5085 0.9766 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.3220 1.0004 2.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8720 2.0099 3.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9934 3.1964 2.9001 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2552 1.6716 4.5616 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1354 0.6196 0.3041 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7460 0.7588 0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3365 1.6850 1.2351 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7853 -0.1427 -0.1322 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3190 -1.5594 -0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7213 -2.2169 0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2154 -3.6248 0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4075 -3.6542 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4997 -2.8743 0.3393 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4554 -0.0858 0.4756 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2975 -0.6571 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4965 -1.2561 -1.2050 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9497 -0.6902 0.4417 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6184 -1.5904 1.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9990 -1.7208 2.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6127 -1.9551 3.5304 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.5838 -0.4983 3.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0151 -1.1371 -0.6391 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7966 -0.5797 -0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3426 0.4061 -0.3362 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9426 -1.1615 -2.0464 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3035 -0.4574 -2.1367 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4322 -0.8154 -1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2287 -1.7579 -0.4850 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7102 -0.1707 -1.4031 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4577 -0.2487 -2.7104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9365 -1.4655 -3.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2608 -2.6129 -3.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3288 -3.3910 -2.9926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8629 -4.6187 -3.7336 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6280 -0.6960 -0.3555 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5847 0.0962 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7031 1.3053 0.0354 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4260 -0.5834 1.3244 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6218 -0.9276 2.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1122 0.2226 3.1542 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5329 0.2671 1.7467 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8405 -0.1859 1.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9634 -1.3305 0.9700 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0627 0.5309 1.9164 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1915 0.5302 3.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0388 1.1957 4.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9061 2.5984 4.0975 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1136 0.4537 4.5751 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2056 -0.2367 1.4049 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3314 0.3052 0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4534 1.5235 0.5960 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3949 -0.6645 0.2973 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8166 -1.4618 -0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7501 -2.4848 -1.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9477 -1.9960 -2.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0180 -0.9027 -2.5957 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1197 -2.7732 -2.0260 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5459 0.1197 -0.1829 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8003 -0.1683 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7186 -1.1498 1.2816 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1267 0.3289 0.1827 C 0 0 2 0 0 0 0 0 0 0 0 0
17.0594 -0.1521 1.2390 N 0 0 0 0 0 0 0 0 0 0 0 0
16.3974 1.7741 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8045 2.4710 -1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4209 4.2150 -1.0913 S 0 0 0 0 0 0 0 0 0 0 0 0
15.6796 4.9862 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7509 -1.1833 -3.2987 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2024 0.1828 -3.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1027 -1.9703 -4.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.8126 6.5754 -1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9601 5.4801 -2.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0331 6.4432 -1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7494 5.0325 0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0076 4.5861 0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9776 3.2331 -1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6333 3.7400 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0442 4.9544 -1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2834 3.2128 -2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4431 2.7711 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2773 1.2331 -1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6100 1.5040 1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4133 2.4782 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9359 0.0775 2.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3462 0.6704 2.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6171 1.7299 5.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4858 -0.1427 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6254 0.1544 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5563 -2.1634 -0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1758 -1.4805 -0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7861 -2.3202 1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5146 -1.6710 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5457 -4.0778 1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4373 -4.2818 0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7074 -4.7181 -0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0797 -3.2518 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2551 -2.6589 -0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6806 -2.8591 1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3153 0.4768 1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5656 0.3430 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7213 -2.6877 1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4141 -1.6347 1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4284 -0.9046 3.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3586 -2.6328 3.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4870 -0.4167 3.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9567 -0.4924 4.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
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16.9010 -1.1850 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0530 0.0263 0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0621 2.3722 0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5305 1.8911 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.5588 5.0014 0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9633 0.5390 -3.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1939 -1.4698 -4.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8260 -2.1192 -5.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
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80166 1 0
80167 1 0
M END
PDB for NP0003602 (Nukacin ISK-1)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 -13.968 5.845 -1.253 0.00 0.00 C+0 HETATM 2 C UNK 0 -14.013 4.740 -0.216 0.00 0.00 C+0 HETATM 3 C UNK 0 -14.572 3.507 -0.867 0.00 0.00 C+0 HETATM 4 C UNK 0 -15.978 3.886 -1.370 0.00 0.00 C+0 HETATM 5 C UNK 0 -14.733 2.364 0.127 0.00 0.00 C+0 HETATM 6 C UNK 0 -15.316 1.209 -0.578 0.00 0.00 C+0 HETATM 7 O UNK 0 -14.736 0.117 -0.579 0.00 0.00 O+0 HETATM 8 N UNK 0 -13.506 1.940 0.740 0.00 0.00 N+0 HETATM 9 C UNK 0 -12.212 1.969 0.215 0.00 0.00 C+0 HETATM 10 O UNK 0 -11.996 2.383 -0.942 0.00 0.00 O+0 HETATM 11 C UNK 0 -11.038 1.508 0.977 0.00 0.00 C+0 HETATM 12 C UNK 0 -11.322 1.000 2.366 0.00 0.00 C+0 HETATM 13 C UNK 0 -11.872 2.010 3.282 0.00 0.00 C+0 HETATM 14 O UNK 0 -11.993 3.196 2.900 0.00 0.00 O+0 HETATM 15 O UNK 0 -12.255 1.672 4.562 0.00 0.00 O+0 HETATM 16 N UNK 0 -10.135 0.620 0.304 0.00 0.00 N+0 HETATM 17 C UNK 0 -8.746 0.759 0.492 0.00 0.00 C+0 HETATM 18 O UNK 0 -8.336 1.685 1.235 0.00 0.00 O+0 HETATM 19 C UNK 0 -7.785 -0.143 -0.132 0.00 0.00 C+0 HETATM 20 C UNK 0 -8.319 -1.559 -0.280 0.00 0.00 C+0 HETATM 21 C UNK 0 -8.721 -2.217 0.979 0.00 0.00 C+0 HETATM 22 C UNK 0 -9.215 -3.625 0.783 0.00 0.00 C+0 HETATM 23 C UNK 0 -10.408 -3.654 -0.137 0.00 0.00 C+0 HETATM 24 N UNK 0 -11.500 -2.874 0.339 0.00 0.00 N+0 HETATM 25 N UNK 0 -6.455 -0.086 0.476 0.00 0.00 N+0 HETATM 26 C UNK 0 -5.298 -0.657 -0.055 0.00 0.00 C+0 HETATM 27 O UNK 0 -5.497 -1.256 -1.205 0.00 0.00 O+0 HETATM 28 C UNK 0 -3.950 -0.690 0.442 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.618 -1.590 1.542 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.999 -1.721 2.912 0.00 0.00 C+0 HETATM 31 S UNK 0 -5.613 -1.955 3.530 0.00 0.00 S+0 HETATM 32 C UNK 0 -6.584 -0.498 3.779 0.00 0.00 C+0 HETATM 33 N UNK 0 -3.015 -1.137 -0.639 0.00 0.00 N+0 HETATM 34 C UNK 0 -1.797 -0.580 -0.945 0.00 0.00 C+0 HETATM 35 O UNK 0 -1.343 0.406 -0.336 0.00 0.00 O+0 HETATM 36 C UNK 0 -0.943 -1.161 -2.046 0.00 0.00 C+0 HETATM 37 N UNK 0 0.304 -0.457 -2.137 0.00 0.00 N+0 HETATM 38 C UNK 0 1.432 -0.815 -1.315 0.00 0.00 C+0 HETATM 39 O UNK 0 1.229 -1.758 -0.485 0.00 0.00 O+0 HETATM 40 C UNK 0 2.710 -0.171 -1.403 0.00 0.00 C+0 HETATM 41 C UNK 0 3.458 -0.249 -2.710 0.00 0.00 C+0 HETATM 42 C UNK 0 3.937 -1.466 -3.282 0.00 0.00 C+0 HETATM 43 C UNK 0 3.261 -2.613 -3.835 0.00 0.00 C+0 HETATM 44 C UNK 0 2.329 -3.391 -2.993 0.00 0.00 C+0 HETATM 45 N UNK 0 1.863 -4.619 -3.734 0.00 0.00 N+0 HETATM 46 N UNK 0 3.628 -0.696 -0.356 0.00 0.00 N+0 HETATM 47 C UNK 0 4.585 0.096 0.309 0.00 0.00 C+0 HETATM 48 O UNK 0 4.703 1.305 0.035 0.00 0.00 O+0 HETATM 49 C UNK 0 5.426 -0.583 1.324 0.00 0.00 C+0 HETATM 50 C UNK 0 4.622 -0.928 2.562 0.00 0.00 C+0 HETATM 51 O UNK 0 4.112 0.223 3.154 0.00 0.00 O+0 HETATM 52 N UNK 0 6.533 0.267 1.747 0.00 0.00 N+0 HETATM 53 C UNK 0 7.840 -0.186 1.541 0.00 0.00 C+0 HETATM 54 O UNK 0 7.963 -1.331 0.970 0.00 0.00 O+0 HETATM 55 C UNK 0 9.063 0.531 1.916 0.00 0.00 C+0 HETATM 56 C UNK 0 9.191 0.530 3.436 0.00 0.00 C+0 HETATM 57 C UNK 0 8.039 1.196 4.053 0.00 0.00 C+0 HETATM 58 N UNK 0 7.906 2.598 4.098 0.00 0.00 N+0 HETATM 59 O UNK 0 7.114 0.454 4.575 0.00 0.00 O+0 HETATM 60 N UNK 0 10.206 -0.237 1.405 0.00 0.00 N+0 HETATM 61 C UNK 0 11.331 0.305 0.769 0.00 0.00 C+0 HETATM 62 O UNK 0 11.453 1.524 0.596 0.00 0.00 O+0 HETATM 63 C UNK 0 12.395 -0.665 0.297 0.00 0.00 C+0 HETATM 64 C UNK 0 11.817 -1.462 -0.849 0.00 0.00 C+0 HETATM 65 C UNK 0 12.750 -2.485 -1.367 0.00 0.00 C+0 HETATM 66 C UNK 0 13.948 -1.996 -2.021 0.00 0.00 C+0 HETATM 67 O UNK 0 14.018 -0.903 -2.596 0.00 0.00 O+0 HETATM 68 O UNK 0 15.120 -2.773 -2.026 0.00 0.00 O+0 HETATM 69 N UNK 0 13.546 0.120 -0.183 0.00 0.00 N+0 HETATM 70 C UNK 0 14.800 -0.168 0.368 0.00 0.00 C+0 HETATM 71 O UNK 0 14.719 -1.150 1.282 0.00 0.00 O+0 HETATM 72 C UNK 0 16.127 0.329 0.183 0.00 0.00 C+0 HETATM 73 N UNK 0 17.059 -0.152 1.239 0.00 0.00 N+0 HETATM 74 C UNK 0 16.397 1.774 0.021 0.00 0.00 C+0 HETATM 75 C UNK 0 15.805 2.471 -1.161 0.00 0.00 C+0 HETATM 76 S UNK 0 16.421 4.215 -1.091 0.00 0.00 S+0 HETATM 77 C UNK 0 15.680 4.986 0.376 0.00 0.00 C+0 HETATM 78 C UNK 0 -1.751 -1.183 -3.299 0.00 0.00 C+0 HETATM 79 C UNK 0 -2.202 0.183 -3.743 0.00 0.00 C+0 HETATM 80 C UNK 0 -1.103 -1.970 -4.421 0.00 0.00 C+0 HETATM 81 H UNK 0 -14.813 6.575 -1.077 0.00 0.00 H+0 HETATM 82 H UNK 0 -13.960 5.480 -2.276 0.00 0.00 H+0 HETATM 83 H UNK 0 -13.033 6.443 -1.072 0.00 0.00 H+0 HETATM 84 H UNK 0 -14.749 5.032 0.575 0.00 0.00 H+0 HETATM 85 H UNK 0 -13.008 4.586 0.168 0.00 0.00 H+0 HETATM 86 H UNK 0 -13.978 3.233 -1.740 0.00 0.00 H+0 HETATM 87 H UNK 0 -16.633 3.740 -0.479 0.00 0.00 H+0 HETATM 88 H UNK 0 -16.044 4.954 -1.648 0.00 0.00 H+0 HETATM 89 H UNK 0 -16.283 3.213 -2.176 0.00 0.00 H+0 HETATM 90 H UNK 0 -15.443 2.771 0.880 0.00 0.00 H+0 HETATM 91 H UNK 0 -16.277 1.233 -1.131 0.00 0.00 H+0 HETATM 92 H UNK 0 -13.610 1.504 1.718 0.00 0.00 H+0 HETATM 93 H UNK 0 -10.413 2.478 1.226 0.00 0.00 H+0 HETATM 94 H UNK 0 -11.936 0.078 2.329 0.00 0.00 H+0 HETATM 95 H UNK 0 -10.346 0.670 2.782 0.00 0.00 H+0 HETATM 96 H UNK 0 -11.617 1.730 5.353 0.00 0.00 H+0 HETATM 97 H UNK 0 -10.486 -0.143 -0.322 0.00 0.00 H+0 HETATM 98 H UNK 0 -7.625 0.154 -1.213 0.00 0.00 H+0 HETATM 99 H UNK 0 -7.556 -2.163 -0.828 0.00 0.00 H+0 HETATM 100 H UNK 0 -9.176 -1.480 -0.963 0.00 0.00 H+0 HETATM 101 H UNK 0 -7.786 -2.320 1.613 0.00 0.00 H+0 HETATM 102 H UNK 0 -9.515 -1.671 1.540 0.00 0.00 H+0 HETATM 103 H UNK 0 -9.546 -4.078 1.751 0.00 0.00 H+0 HETATM 104 H UNK 0 -8.437 -4.282 0.344 0.00 0.00 H+0 HETATM 105 H UNK 0 -10.707 -4.718 -0.360 0.00 0.00 H+0 HETATM 106 H UNK 0 -10.080 -3.252 -1.124 0.00 0.00 H+0 HETATM 107 H UNK 0 -12.255 -2.659 -0.309 0.00 0.00 H+0 HETATM 108 H UNK 0 -11.681 -2.859 1.344 0.00 0.00 H+0 HETATM 109 H UNK 0 -6.315 0.477 1.345 0.00 0.00 H+0 HETATM 110 H UNK 0 -3.566 0.343 0.726 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.721 -2.688 1.101 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.414 -1.635 1.580 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.428 -0.905 3.553 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.359 -2.633 3.320 0.00 0.00 H+0 HETATM 115 H UNK 0 -7.487 -0.417 3.134 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.957 -0.492 4.854 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.975 0.433 3.646 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.377 -1.958 -1.174 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.783 -2.227 -1.702 0.00 0.00 H+0 HETATM 120 H UNK 0 0.461 0.341 -2.797 0.00 0.00 H+0 HETATM 121 H UNK 0 2.679 0.937 -1.177 0.00 0.00 H+0 HETATM 122 H UNK 0 2.828 0.341 -3.485 0.00 0.00 H+0 HETATM 123 H UNK 0 4.365 0.469 -2.618 0.00 0.00 H+0 HETATM 124 H UNK 0 4.803 -1.852 -2.554 0.00 0.00 H+0 HETATM 125 H UNK 0 4.675 -1.127 -4.140 0.00 0.00 H+0 HETATM 126 H UNK 0 4.022 -3.395 -4.237 0.00 0.00 H+0 HETATM 127 H UNK 0 2.762 -2.338 -4.836 0.00 0.00 H+0 HETATM 128 H UNK 0 1.317 -2.865 -2.913 0.00 0.00 H+0 HETATM 129 H UNK 0 2.647 -3.692 -2.008 0.00 0.00 H+0 HETATM 130 H UNK 0 1.203 -4.330 -4.493 0.00 0.00 H+0 HETATM 131 H UNK 0 1.369 -5.224 -3.014 0.00 0.00 H+0 HETATM 132 H UNK 0 3.525 -1.700 -0.140 0.00 0.00 H+0 HETATM 133 H UNK 0 5.818 -1.544 0.892 0.00 0.00 H+0 HETATM 134 H UNK 0 5.335 -1.373 3.307 0.00 0.00 H+0 HETATM 135 H UNK 0 3.833 -1.655 2.393 0.00 0.00 H+0 HETATM 136 H UNK 0 3.758 0.094 4.056 0.00 0.00 H+0 HETATM 137 H UNK 0 6.322 1.168 2.163 0.00 0.00 H+0 HETATM 138 H UNK 0 9.069 1.561 1.583 0.00 0.00 H+0 HETATM 139 H UNK 0 10.115 1.090 3.691 0.00 0.00 H+0 HETATM 140 H UNK 0 9.276 -0.518 3.811 0.00 0.00 H+0 HETATM 141 H UNK 0 8.441 3.220 3.447 0.00 0.00 H+0 HETATM 142 H UNK 0 7.254 3.012 4.806 0.00 0.00 H+0 HETATM 143 H UNK 0 10.101 -1.290 1.559 0.00 0.00 H+0 HETATM 144 H UNK 0 12.710 -1.323 1.116 0.00 0.00 H+0 HETATM 145 H UNK 0 10.847 -1.932 -0.521 0.00 0.00 H+0 HETATM 146 H UNK 0 11.594 -0.748 -1.718 0.00 0.00 H+0 HETATM 147 H UNK 0 13.059 -3.142 -0.480 0.00 0.00 H+0 HETATM 148 H UNK 0 12.195 -3.189 -2.090 0.00 0.00 H+0 HETATM 149 H UNK 0 15.754 -2.783 -1.234 0.00 0.00 H+0 HETATM 150 H UNK 0 13.327 0.862 -0.894 0.00 0.00 H+0 HETATM 151 H UNK 0 16.581 -0.154 -0.785 0.00 0.00 H+0 HETATM 152 H UNK 0 16.901 -1.185 1.375 0.00 0.00 H+0 HETATM 153 H UNK 0 18.053 0.026 0.963 0.00 0.00 H+0 HETATM 154 H UNK 0 16.062 2.372 0.930 0.00 0.00 H+0 HETATM 155 H UNK 0 17.531 1.891 -0.034 0.00 0.00 H+0 HETATM 156 H UNK 0 16.083 2.011 -2.140 0.00 0.00 H+0 HETATM 157 H UNK 0 14.715 2.592 -1.041 0.00 0.00 H+0 HETATM 158 H UNK 0 16.038 6.044 0.450 0.00 0.00 H+0 HETATM 159 H UNK 0 14.559 5.001 0.230 0.00 0.00 H+0 HETATM 160 H UNK 0 15.886 4.388 1.268 0.00 0.00 H+0 HETATM 161 H UNK 0 -2.710 -1.741 -3.068 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.584 0.115 -4.760 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.963 0.539 -3.011 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.394 0.928 -3.732 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.821 -2.975 -4.049 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.194 -1.470 -4.779 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.826 -2.119 -5.266 0.00 0.00 H+0 CONECT 1 2 81 82 83 CONECT 2 1 3 84 85 CONECT 3 2 4 5 86 CONECT 4 3 87 88 89 CONECT 5 3 6 8 90 CONECT 6 5 7 91 CONECT 7 6 CONECT 8 5 9 92 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 16 93 CONECT 12 11 13 94 95 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 96 CONECT 16 11 17 97 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 25 98 CONECT 20 19 21 99 100 CONECT 21 20 22 101 102 CONECT 22 21 23 103 104 CONECT 23 22 24 105 106 CONECT 24 23 107 108 CONECT 25 19 26 109 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 33 110 CONECT 29 28 30 111 112 CONECT 30 29 31 113 114 CONECT 31 30 32 CONECT 32 31 115 116 117 CONECT 33 28 34 118 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 78 119 CONECT 37 36 38 120 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 46 121 CONECT 41 40 42 122 123 CONECT 42 41 43 124 125 CONECT 43 42 44 126 127 CONECT 44 43 45 128 129 CONECT 45 44 130 131 CONECT 46 40 47 132 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 52 133 CONECT 50 49 51 134 135 CONECT 51 50 136 CONECT 52 49 53 137 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 60 138 CONECT 56 55 57 139 140 CONECT 57 56 58 59 CONECT 58 57 141 142 CONECT 59 57 CONECT 60 55 61 143 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 69 144 CONECT 64 63 65 145 146 CONECT 65 64 66 147 148 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 149 CONECT 69 63 70 150 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 74 151 CONECT 73 72 152 153 CONECT 74 72 75 154 155 CONECT 75 74 76 156 157 CONECT 76 75 77 CONECT 77 76 158 159 160 CONECT 78 36 79 80 161 CONECT 79 78 162 163 164 CONECT 80 78 165 166 167 CONECT 81 1 CONECT 82 1 CONECT 83 1 CONECT 84 2 CONECT 85 2 CONECT 86 3 CONECT 87 4 CONECT 88 4 CONECT 89 4 CONECT 90 5 CONECT 91 6 CONECT 92 8 CONECT 93 11 CONECT 94 12 CONECT 95 12 CONECT 96 15 CONECT 97 16 CONECT 98 19 CONECT 99 20 CONECT 100 20 CONECT 101 21 CONECT 102 21 CONECT 103 22 CONECT 104 22 CONECT 105 23 CONECT 106 23 CONECT 107 24 CONECT 108 24 CONECT 109 25 CONECT 110 28 CONECT 111 29 CONECT 112 29 CONECT 113 30 CONECT 114 30 CONECT 115 32 CONECT 116 32 CONECT 117 32 CONECT 118 33 CONECT 119 36 CONECT 120 37 CONECT 121 40 CONECT 122 41 CONECT 123 41 CONECT 124 42 CONECT 125 42 CONECT 126 43 CONECT 127 43 CONECT 128 44 CONECT 129 44 CONECT 130 45 CONECT 131 45 CONECT 132 46 CONECT 133 49 CONECT 134 50 CONECT 135 50 CONECT 136 51 CONECT 137 52 CONECT 138 55 CONECT 139 56 CONECT 140 56 CONECT 141 58 CONECT 142 58 CONECT 143 60 CONECT 144 63 CONECT 145 64 CONECT 146 64 CONECT 147 65 CONECT 148 65 CONECT 149 68 CONECT 150 69 CONECT 151 72 CONECT 152 73 CONECT 153 73 CONECT 154 74 CONECT 155 74 CONECT 156 75 CONECT 157 75 CONECT 158 77 CONECT 159 77 CONECT 160 77 CONECT 161 78 CONECT 162 79 CONECT 163 79 CONECT 164 79 CONECT 165 80 CONECT 166 80 CONECT 167 80 MASTER 0 0 0 0 0 0 0 0 167 0 332 0 END SMILES for NP0003602 (Nukacin ISK-1)[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C([H])=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])O[H])C([H])([H])C(=O)N([H])[H] INCHI for NP0003602 (Nukacin ISK-1)InChI=1S/C49H87N13O16S2/c1-7-27(4)35(24-63)60-47(76)34(23-39(68)69)59-42(71)29(12-8-10-18-50)55-44(73)32(17-21-80-6)57-49(78)40(26(2)3)62-45(74)30(13-9-11-19-51)56-48(77)36(25-64)61-46(75)33(22-37(53)65)58-43(72)31(14-15-38(66)67)54-41(70)28(52)16-20-79-5/h24,26-36,40,64H,7-23,25,50-52H2,1-6H3,(H2,53,65)(H,54,70)(H,55,73)(H,56,77)(H,57,78)(H,58,72)(H,59,71)(H,60,76)(H,61,75)(H,62,74)(H,66,67)(H,68,69)/t27-,28+,29-,30-,31+,32+,33+,34+,35+,36-,40+/m0/s1 3D Structure for NP0003602 (Nukacin ISK-1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C49H87N13O16S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1178.4300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1177.58352 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4R)-4-{[(1R)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1R)-1-{[(1R)-1-{[(1S)-5-amino-1-{[(1R)-2-carboxy-1-{[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamoyl}ethyl]carbamoyl}pentyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-2-methylpropyl]carbamoyl}pentyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-4-[(2R)-2-amino-4-(methylsulfanyl)butanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4R)-4-{[(1R)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1R)-1-{[(1R)-1-{[(1S)-5-amino-1-{[(1R)-2-carboxy-1-{[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamoyl}ethyl]carbamoyl}pentyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-2-methylpropyl]carbamoyl}pentyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-4-[(2R)-2-amino-4-(methylsulfanyl)butanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C(NC(=O)C(CC(O)=O)NC(=O)C(CCCCN)NC(=O)C(CCSC)NC(=O)C(NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(CCC(O)=O)NC(=O)C(N)CCSC)C(C)C)C=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C49H87N13O16S2/c1-7-27(4)35(24-63)60-47(76)34(23-39(68)69)59-42(71)29(12-8-10-18-50)55-44(73)32(17-21-80-6)57-49(78)40(26(2)3)62-45(74)30(13-9-11-19-51)56-48(77)36(25-64)61-46(75)33(22-37(53)65)58-43(72)31(14-15-38(66)67)54-41(70)28(52)16-20-79-5/h24,26-36,40,64H,7-23,25,50-52H2,1-6H3,(H2,53,65)(H,54,70)(H,55,73)(H,56,77)(H,57,78)(H,58,72)(H,59,71)(H,60,76)(H,61,75)(H,62,74)(H,66,67)(H,68,69) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HAFVLPSGNZHBMQ-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligopeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic acyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA007347 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444070 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139585154 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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