Showing NP-Card for Polymyxin Nva-E2 (NP0003853)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:24:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003853 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Polymyxin Nva-E2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | N-[3-amino-1-({1-[(3-amino-1-{[6,9,18-tris(2-aminoethyl)-12-ethyl-2,5,8,11,14,17,20-heptahydroxy-3-(1-hydroxyethyl)-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-hydroxypropyl}-C-hydroxycarbonimidoyl)propyl]-6-methylheptanimidic acid belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Polymyxin Nva-E2 is found in Bacillus. Based on a literature review very few articles have been published on N-[3-amino-1-({1-[(3-amino-1-{[6,9,18-tris(2-aminoethyl)-12-ethyl-2,5,8,11,14,17,20-heptahydroxy-3-(1-hydroxyethyl)-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-hydroxypropyl}-C-hydroxycarbonimidoyl)propyl]-6-methylheptanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0003853 (Polymyxin Nva-E2)
Mrv1652307012117493D
173173 0 0 0 0 999 V2000
-7.8298 -1.2520 4.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6260 -1.1958 3.1366 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8571 -2.1014 1.9118 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7619 -2.0888 0.9932 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9811 -3.1668 0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9784 -3.3724 -0.7641 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1482 -4.1021 1.2901 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4674 -5.5318 1.3101 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7947 -5.9704 1.8415 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7859 -7.5356 1.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9833 -5.6112 0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7349 -3.7575 1.1581 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6493 -4.3243 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8020 -4.9563 1.3129 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1753 -4.4012 -0.8708 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9764 -5.7863 -1.4046 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1498 -6.6856 -1.4851 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2175 -6.2860 -2.3341 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.7601 -3.5034 -1.8137 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2078 -2.3256 -2.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4655 -2.1157 -3.6095 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3957 -1.3103 -1.7309 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9865 -1.3292 -2.1917 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1455 -1.0303 -1.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3303 -0.7060 -0.3858 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4881 -1.0649 -2.3842 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0740 -2.4068 -2.0360 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3597 -2.7809 -2.6418 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4151 -1.8743 -2.2379 N 0 0 2 0 0 0 0 0 0 0 0 0
4.2482 0.0290 -1.9711 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0868 1.1929 -1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9755 1.4654 -0.6348 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1683 2.1608 -1.0417 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5969 2.3571 0.3755 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9689 2.6842 0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6317 2.8286 -0.6560 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7922 2.8769 1.6912 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4272 4.0893 2.4695 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0037 4.1910 2.9069 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8282 5.4382 3.6884 N 0 0 1 0 0 0 0 0 0 0 0 0
9.1499 3.2482 1.0695 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1342 2.2575 1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9234 1.1252 1.5183 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4408 2.5923 0.4369 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3376 1.3544 0.3187 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7165 0.3266 -0.5557 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4876 -0.9002 -0.7929 C 0 0 2 0 0 0 0 0 0 0 0 0
12.9002 -1.7527 0.3528 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8102 -1.0834 1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6118 -2.9991 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5122 3.5696 -1.3810 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4490 3.7957 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5438 4.5043 -1.2334 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9560 0.0577 -2.1752 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4954 0.8261 -0.9757 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5583 2.2258 -1.2974 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5346 2.9302 -2.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1527 3.5227 -3.0829 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9854 3.0808 -1.6882 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4000 4.3958 -2.2971 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8223 4.5204 -2.7153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8760 5.4897 -1.5937 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2996 2.8663 -0.3272 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2294 3.3749 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6973 3.8273 1.6623 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6913 3.4789 0.4787 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1532 4.8671 0.8549 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8026 5.3110 2.2518 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3929 6.6539 2.5068 N 0 0 2 0 0 0 0 0 0 0 0 0
-7.2560 2.5119 1.4422 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1826 1.5116 1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2185 1.5319 2.0142 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2315 0.4118 0.2446 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9059 0.7910 -1.0495 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3184 1.2417 -0.9295 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3444 2.4634 -0.1132 N 0 0 1 0 0 0 0 0 0 0 0 0
-8.8168 -0.7886 0.8390 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1946 -1.9194 1.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9065 -3.0049 1.2387 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7275 -1.5386 3.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6444 -2.0918 4.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9800 -0.2872 4.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7156 -1.5427 3.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5155 -0.1309 2.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7948 -3.1374 2.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4700 -1.1397 0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3767 -3.7881 2.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7052 -6.1596 1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4389 -5.9250 0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9817 -5.7091 2.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7379 -7.8708 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3373 -7.9111 0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1930 -7.9131 2.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9178 -5.6516 1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0090 -6.3206 0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8622 -4.6225 0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5260 -2.8383 1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0661 -4.0177 -0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1316 -6.3225 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6088 -5.6351 -2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7491 -7.6633 -1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5515 -6.9966 -0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9152 -5.6577 -1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7379 -7.1648 -2.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7339 -3.7339 -2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3521 -1.3260 -0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0367 -1.6443 -3.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1307 -0.9666 -3.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3234 -3.2306 -2.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1439 -2.4092 -0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6643 -3.8410 -2.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3342 -2.8187 -3.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2578 -1.9690 -2.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6706 -1.9573 -1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2929 -0.0078 -2.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0123 2.0978 -1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9834 2.2535 1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8868 1.9671 2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7734 5.0405 1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0247 4.0753 3.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4196 4.3495 1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6270 3.3296 3.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4374 5.2756 4.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7246 5.9424 3.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2522 4.1845 0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9392 3.3614 1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3285 3.0785 -0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4697 1.0164 1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3307 1.6356 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5845 0.8234 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6885 0.0329 -0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3664 -0.6591 -1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8396 -1.5396 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9960 -2.1832 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3208 -0.8517 2.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6301 -1.8500 1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3832 -0.2328 0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4337 -2.6311 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8801 -3.6936 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8547 -3.5179 -0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0542 3.5380 -2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4522 3.7297 -0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5732 4.8489 0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5085 3.1071 0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1816 5.4149 -1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7183 -0.0594 -2.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1065 0.5925 -2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7438 0.6417 -0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4025 0.3472 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7010 2.7868 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5704 2.3027 -2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8164 4.5039 -3.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3833 5.2526 -2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3410 3.5361 -2.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9367 4.8196 -3.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7142 5.2014 -0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6275 2.1180 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0966 3.1761 -0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2923 4.8168 0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8216 5.6507 0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7095 5.5221 2.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2222 4.6621 3.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2240 6.5434 3.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6077 7.0527 1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8580 2.6603 2.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1678 0.2024 -0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3539 1.5593 -1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9007 -0.1102 -1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0191 0.5441 -0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7037 1.5272 -1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2281 3.3101 -0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2509 2.6040 0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8883 -0.7253 0.8761 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 2 0 0 0 0
5 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
9 11 1 0 0 0 0
7 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 1 0 0 0 0
15 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
26 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
37 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 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
48 49 1 0 0 0 0
48 50 1 0 0 0 0
33 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
22 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
59 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
66 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
73 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
78 3 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
2 83 1 0 0 0 0
2 84 1 0 0 0 0
3 85 1 1 0 0 0
4 86 1 0 0 0 0
7 87 1 1 0 0 0
8 88 1 0 0 0 0
8 89 1 0 0 0 0
9 90 1 1 0 0 0
10 91 1 0 0 0 0
10 92 1 0 0 0 0
10 93 1 0 0 0 0
11 94 1 0 0 0 0
11 95 1 0 0 0 0
11 96 1 0 0 0 0
12 97 1 0 0 0 0
15 98 1 1 0 0 0
16 99 1 0 0 0 0
16100 1 0 0 0 0
17101 1 0 0 0 0
17102 1 0 0 0 0
18103 1 0 0 0 0
18104 1 0 0 0 0
19105 1 0 0 0 0
22106 1 1 0 0 0
23107 1 0 0 0 0
26108 1 6 0 0 0
27109 1 0 0 0 0
27110 1 0 0 0 0
28111 1 0 0 0 0
28112 1 0 0 0 0
29113 1 0 0 0 0
29114 1 0 0 0 0
30115 1 0 0 0 0
33116 1 6 0 0 0
34117 1 0 0 0 0
37118 1 1 0 0 0
38119 1 0 0 0 0
38120 1 0 0 0 0
39121 1 0 0 0 0
39122 1 0 0 0 0
40123 1 0 0 0 0
40124 1 0 0 0 0
41125 1 0 0 0 0
44126 1 0 0 0 0
44127 1 0 0 0 0
45128 1 0 0 0 0
45129 1 0 0 0 0
46130 1 0 0 0 0
46131 1 0 0 0 0
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48134 1 1 0 0 0
49135 1 0 0 0 0
49136 1 0 0 0 0
49137 1 0 0 0 0
50138 1 0 0 0 0
50139 1 0 0 0 0
50140 1 0 0 0 0
51141 1 6 0 0 0
52142 1 0 0 0 0
52143 1 0 0 0 0
52144 1 0 0 0 0
53145 1 0 0 0 0
54146 1 0 0 0 0
54147 1 0 0 0 0
55148 1 0 0 0 0
55149 1 0 0 0 0
56150 1 0 0 0 0
59151 1 6 0 0 0
60152 1 6 0 0 0
61153 1 0 0 0 0
61154 1 0 0 0 0
61155 1 0 0 0 0
62156 1 0 0 0 0
63157 1 0 0 0 0
66158 1 6 0 0 0
67159 1 0 0 0 0
67160 1 0 0 0 0
68161 1 0 0 0 0
68162 1 0 0 0 0
69163 1 0 0 0 0
69164 1 0 0 0 0
70165 1 0 0 0 0
73166 1 6 0 0 0
74167 1 0 0 0 0
74168 1 0 0 0 0
75169 1 0 0 0 0
75170 1 0 0 0 0
76171 1 0 0 0 0
76172 1 0 0 0 0
77173 1 0 0 0 0
M END
3D MOL for NP0003853 (Polymyxin Nva-E2)
RDKit 3D
173173 0 0 0 0 0 0 0 0999 V2000
-7.8298 -1.2520 4.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6260 -1.1958 3.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8571 -2.1014 1.9118 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7619 -2.0888 0.9932 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9811 -3.1668 0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9784 -3.3724 -0.7641 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1482 -4.1021 1.2901 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4674 -5.5318 1.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7947 -5.9704 1.8415 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7859 -7.5356 1.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9833 -5.6112 0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7349 -3.7575 1.1581 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6493 -4.3243 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8020 -4.9563 1.3129 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1753 -4.4012 -0.8708 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9764 -5.7863 -1.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1498 -6.6856 -1.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2175 -6.2860 -2.3341 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7601 -3.5034 -1.8137 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2078 -2.3256 -2.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4655 -2.1157 -3.6095 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3957 -1.3103 -1.7309 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9865 -1.3292 -2.1917 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1455 -1.0303 -1.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3303 -0.7060 -0.3858 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4881 -1.0649 -2.3842 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0740 -2.4068 -2.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3597 -2.7809 -2.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.7922 2.8769 1.6912 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4272 4.0893 2.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0037 4.1910 2.9069 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8282 5.4382 3.6884 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1499 3.2482 1.0695 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1342 2.2575 1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9234 1.1252 1.5183 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4408 2.5923 0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3376 1.3544 0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7165 0.3266 -0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.5122 3.5696 -1.3810 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4490 3.7957 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5438 4.5043 -1.2334 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9560 0.0577 -2.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.7734 5.0405 1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0247 4.0753 3.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4196 4.3495 1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6270 3.3296 3.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4374 5.2756 4.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7246 5.9424 3.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2522 4.1845 0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9392 3.3614 1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.9960 -2.1832 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3208 -0.8517 2.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6301 -1.8500 1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3832 -0.2328 0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4337 -2.6311 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.0542 3.5380 -2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.5732 4.8489 0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5085 3.1071 0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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9 10 1 0
9 11 1 0
7 12 1 0
12 13 1 0
13 14 2 0
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15 16 1 0
16 17 1 0
17 18 1 0
15 19 1 0
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20 22 1 0
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16100 1 0
17101 1 0
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30115 1 0
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37118 1 1
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74167 1 0
74168 1 0
75169 1 0
75170 1 0
76171 1 0
76172 1 0
77173 1 0
M END
3D SDF for NP0003853 (Polymyxin Nva-E2)
Mrv1652307012117493D
173173 0 0 0 0 999 V2000
-7.8298 -1.2520 4.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6260 -1.1958 3.1366 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8571 -2.1014 1.9118 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7619 -2.0888 0.9932 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9811 -3.1668 0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9784 -3.3724 -0.7641 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1482 -4.1021 1.2901 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4674 -5.5318 1.3101 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7947 -5.9704 1.8415 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7859 -7.5356 1.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9833 -5.6112 0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7349 -3.7575 1.1581 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6493 -4.3243 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8020 -4.9563 1.3129 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1753 -4.4012 -0.8708 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9764 -5.7863 -1.4046 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1498 -6.6856 -1.4851 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2175 -6.2860 -2.3341 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.7601 -3.5034 -1.8137 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2078 -2.3256 -2.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4655 -2.1157 -3.6095 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3957 -1.3103 -1.7309 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9865 -1.3292 -2.1917 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1455 -1.0303 -1.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.4881 -1.0649 -2.3842 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0740 -2.4068 -2.0360 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3597 -2.7809 -2.6418 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4151 -1.8743 -2.2379 N 0 0 2 0 0 0 0 0 0 0 0 0
4.2482 0.0290 -1.9711 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0868 1.1929 -1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9755 1.4654 -0.6348 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1683 2.1608 -1.0417 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5969 2.3571 0.3755 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9689 2.6842 0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6317 2.8286 -0.6560 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7922 2.8769 1.6912 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4272 4.0893 2.4695 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0037 4.1910 2.9069 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8282 5.4382 3.6884 N 0 0 1 0 0 0 0 0 0 0 0 0
9.1499 3.2482 1.0695 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1342 2.2575 1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9234 1.1252 1.5183 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4408 2.5923 0.4369 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3376 1.3544 0.3187 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7165 0.3266 -0.5557 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4876 -0.9002 -0.7929 C 0 0 2 0 0 0 0 0 0 0 0 0
12.9002 -1.7527 0.3528 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8102 -1.0834 1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6118 -2.9991 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5122 3.5696 -1.3810 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4490 3.7957 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5438 4.5043 -1.2334 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8026 5.3110 2.2518 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.1826 1.5116 1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2185 1.5319 2.0142 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2315 0.4118 0.2446 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9059 0.7910 -1.0495 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3184 1.2417 -0.9295 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.4700 -1.1397 0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3767 -3.7881 2.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7052 -6.1596 1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4389 -5.9250 0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9817 -5.7091 2.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7379 -7.8708 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3373 -7.9111 0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1930 -7.9131 2.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5260 -2.8383 1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0661 -4.0177 -0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1316 -6.3225 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6088 -5.6351 -2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7491 -7.6633 -1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5515 -6.9966 -0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9152 -5.6577 -1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7379 -7.1648 -2.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7339 -3.7339 -2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3521 -1.3260 -0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0367 -1.6443 -3.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1307 -0.9666 -3.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3234 -3.2306 -2.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1439 -2.4092 -0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6643 -3.8410 -2.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3342 -2.8187 -3.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2578 -1.9690 -2.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6706 -1.9573 -1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2929 -0.0078 -2.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0123 2.0978 -1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9834 2.2535 1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8868 1.9671 2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7734 5.0405 1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0247 4.0753 3.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4196 4.3495 1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6270 3.3296 3.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4374 5.2756 4.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7246 5.9424 3.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2522 4.1845 0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9392 3.3614 1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3285 3.0785 -0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4697 1.0164 1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3307 1.6356 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5845 0.8234 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6885 0.0329 -0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3664 -0.6591 -1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8396 -1.5396 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9960 -2.1832 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3208 -0.8517 2.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6301 -1.8500 1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3832 -0.2328 0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4337 -2.6311 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8801 -3.6936 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8547 -3.5179 -0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0542 3.5380 -2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4522 3.7297 -0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5732 4.8489 0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5085 3.1071 0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1816 5.4149 -1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7183 -0.0594 -2.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1065 0.5925 -2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7438 0.6417 -0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4025 0.3472 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7010 2.7868 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5704 2.3027 -2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8164 4.5039 -3.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3833 5.2526 -2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3410 3.5361 -2.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9367 4.8196 -3.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7142 5.2014 -0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6275 2.1180 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0966 3.1761 -0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2923 4.8168 0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8216 5.6507 0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7095 5.5221 2.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2222 4.6621 3.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2240 6.5434 3.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6077 7.0527 1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8580 2.6603 2.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1678 0.2024 -0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3539 1.5593 -1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9007 -0.1102 -1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0191 0.5441 -0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7037 1.5272 -1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2281 3.3101 -0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2509 2.6040 0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8883 -0.7253 0.8761 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 2 0 0 0 0
5 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
9 11 1 0 0 0 0
7 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 1 0 0 0 0
15 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
26 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
37 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 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
48 49 1 0 0 0 0
48 50 1 0 0 0 0
33 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
22 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
59 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
66 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
73 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
78 3 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
2 83 1 0 0 0 0
2 84 1 0 0 0 0
3 85 1 1 0 0 0
4 86 1 0 0 0 0
7 87 1 1 0 0 0
8 88 1 0 0 0 0
8 89 1 0 0 0 0
9 90 1 1 0 0 0
10 91 1 0 0 0 0
10 92 1 0 0 0 0
10 93 1 0 0 0 0
11 94 1 0 0 0 0
11 95 1 0 0 0 0
11 96 1 0 0 0 0
12 97 1 0 0 0 0
15 98 1 1 0 0 0
16 99 1 0 0 0 0
16100 1 0 0 0 0
17101 1 0 0 0 0
17102 1 0 0 0 0
18103 1 0 0 0 0
18104 1 0 0 0 0
19105 1 0 0 0 0
22106 1 1 0 0 0
23107 1 0 0 0 0
26108 1 6 0 0 0
27109 1 0 0 0 0
27110 1 0 0 0 0
28111 1 0 0 0 0
28112 1 0 0 0 0
29113 1 0 0 0 0
29114 1 0 0 0 0
30115 1 0 0 0 0
33116 1 6 0 0 0
34117 1 0 0 0 0
37118 1 1 0 0 0
38119 1 0 0 0 0
38120 1 0 0 0 0
39121 1 0 0 0 0
39122 1 0 0 0 0
40123 1 0 0 0 0
40124 1 0 0 0 0
41125 1 0 0 0 0
44126 1 0 0 0 0
44127 1 0 0 0 0
45128 1 0 0 0 0
45129 1 0 0 0 0
46130 1 0 0 0 0
46131 1 0 0 0 0
47132 1 0 0 0 0
47133 1 0 0 0 0
48134 1 1 0 0 0
49135 1 0 0 0 0
49136 1 0 0 0 0
49137 1 0 0 0 0
50138 1 0 0 0 0
50139 1 0 0 0 0
50140 1 0 0 0 0
51141 1 6 0 0 0
52142 1 0 0 0 0
52143 1 0 0 0 0
52144 1 0 0 0 0
53145 1 0 0 0 0
54146 1 0 0 0 0
54147 1 0 0 0 0
55148 1 0 0 0 0
55149 1 0 0 0 0
56150 1 0 0 0 0
59151 1 6 0 0 0
60152 1 6 0 0 0
61153 1 0 0 0 0
61154 1 0 0 0 0
61155 1 0 0 0 0
62156 1 0 0 0 0
63157 1 0 0 0 0
66158 1 6 0 0 0
67159 1 0 0 0 0
67160 1 0 0 0 0
68161 1 0 0 0 0
68162 1 0 0 0 0
69163 1 0 0 0 0
69164 1 0 0 0 0
70165 1 0 0 0 0
73166 1 6 0 0 0
74167 1 0 0 0 0
74168 1 0 0 0 0
75169 1 0 0 0 0
75170 1 0 0 0 0
76171 1 0 0 0 0
76172 1 0 0 0 0
77173 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003853
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([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])([H])C1([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C50H94N16O13/c1-8-30-41(70)59-32(14-20-52)42(71)61-35(17-23-55)47(76)65-39(28(6)67)49(78)56-24-18-36(45(74)60-33(15-21-53)44(73)64-37(25-27(4)5)48(77)58-30)62-43(72)34(16-22-54)63-50(79)40(29(7)68)66-46(75)31(13-19-51)57-38(69)12-10-9-11-26(2)3/h26-37,39-40,67-68H,8-25,51-55H2,1-7H3,(H,56,78)(H,57,69)(H,58,77)(H,59,70)(H,60,74)(H,61,71)(H,62,72)(H,63,79)(H,64,73)(H,65,76)(H,66,75)/t28-,29-,30+,31+,32+,33-,34+,35+,36+,37-,39+,40-/m1/s1
> <INCHI_KEY>
OWNMJDPCSKAPFF-UHFFFAOYSA-N
> <FORMULA>
C50H94N16O13
> <MOLECULAR_WEIGHT>
1127.401
> <EXACT_MASS>
1126.718627151
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
173
> <JCHEM_AVERAGE_POLARIZABILITY>
122.22281771400827
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(1S)-3-amino-1-{[(1R,2R)-1-{[(1S)-3-amino-1-{[(3S,6S,9S,12S,15R,18R,21S)-6,9,18-tris(2-aminoethyl)-12-ethyl-3-[(1R)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]-6-methylheptanamide
> <ALOGPS_LOGP>
-1.54
> <JCHEM_LOGP>
-8.827543245666664
> <ALOGPS_LOGS>
-3.66
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
5
> <JCHEM_PKA>
12.033045108254218
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.570661856119482
> <JCHEM_PKA_STRONGEST_BASIC>
10.230155926683494
> <JCHEM_POLAR_SURFACE_AREA>
490.65999999999985
> <JCHEM_REFRACTIVITY>
288.51950000000016
> <JCHEM_ROTATABLE_BOND_COUNT>
27
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.46e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S)-3-amino-1-{[(1R,2R)-1-{[(1S)-3-amino-1-{[(3S,6S,9S,12S,15R,18R,21S)-6,9,18-tris(2-aminoethyl)-12-ethyl-3-[(1R)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]-6-methylheptanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003853 (Polymyxin Nva-E2)
RDKit 3D
173173 0 0 0 0 0 0 0 0999 V2000
-7.8298 -1.2520 4.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6260 -1.1958 3.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8571 -2.1014 1.9118 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7619 -2.0888 0.9932 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9811 -3.1668 0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9784 -3.3724 -0.7641 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1482 -4.1021 1.2901 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4674 -5.5318 1.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7947 -5.9704 1.8415 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7859 -7.5356 1.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9833 -5.6112 0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7349 -3.7575 1.1581 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6493 -4.3243 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8020 -4.9563 1.3129 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1753 -4.4012 -0.8708 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9764 -5.7863 -1.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1498 -6.6856 -1.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2175 -6.2860 -2.3341 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7601 -3.5034 -1.8137 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2078 -2.3256 -2.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4655 -2.1157 -3.6095 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3957 -1.3103 -1.7309 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9865 -1.3292 -2.1917 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1455 -1.0303 -1.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3303 -0.7060 -0.3858 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4881 -1.0649 -2.3842 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0740 -2.4068 -2.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3597 -2.7809 -2.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4151 -1.8743 -2.2379 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2482 0.0290 -1.9711 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0868 1.1929 -1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9755 1.4654 -0.6348 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1683 2.1608 -1.0417 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5969 2.3571 0.3755 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9689 2.6842 0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6317 2.8286 -0.6560 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7922 2.8769 1.6912 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4272 4.0893 2.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0037 4.1910 2.9069 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8282 5.4382 3.6884 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1499 3.2482 1.0695 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1342 2.2575 1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9234 1.1252 1.5183 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4408 2.5923 0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3376 1.3544 0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7165 0.3266 -0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4876 -0.9002 -0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9002 -1.7527 0.3528 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8102 -1.0834 1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6118 -2.9991 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5122 3.5696 -1.3810 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4490 3.7957 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5438 4.5043 -1.2334 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9560 0.0577 -2.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4954 0.8261 -0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5583 2.2258 -1.2974 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5346 2.9302 -2.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1527 3.5227 -3.0829 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9854 3.0808 -1.6882 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4000 4.3958 -2.2971 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8223 4.5204 -2.7153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8760 5.4897 -1.5937 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2996 2.8663 -0.3272 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2294 3.3749 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6973 3.8273 1.6623 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6913 3.4789 0.4787 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1532 4.8671 0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8026 5.3110 2.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3929 6.6539 2.5068 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2560 2.5119 1.4422 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1826 1.5116 1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2185 1.5319 2.0142 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2315 0.4118 0.2446 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9059 0.7910 -1.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3184 1.2417 -0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3444 2.4634 -0.1132 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8168 -0.7886 0.8390 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1946 -1.9194 1.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9065 -3.0049 1.2387 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7275 -1.5386 3.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6444 -2.0918 4.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9800 -0.2872 4.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7156 -1.5427 3.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5155 -0.1309 2.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7948 -3.1374 2.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4700 -1.1397 0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3767 -3.7881 2.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7052 -6.1596 1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4389 -5.9250 0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9817 -5.7091 2.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7379 -7.8708 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3373 -7.9111 0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1930 -7.9131 2.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9178 -5.6516 1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0003853 (Polymyxin Nva-E2)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 -7.830 -1.252 4.069 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.626 -1.196 3.137 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.857 -2.101 1.912 0.00 0.00 C+0 HETATM 4 N UNK 0 -5.762 -2.089 0.993 0.00 0.00 N+0 HETATM 5 C UNK 0 -4.981 -3.167 0.514 0.00 0.00 C+0 HETATM 6 O UNK 0 -4.978 -3.372 -0.764 0.00 0.00 O+0 HETATM 7 C UNK 0 -4.148 -4.102 1.290 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.467 -5.532 1.310 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.795 -5.970 1.841 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.786 -7.536 1.824 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.983 -5.611 0.980 0.00 0.00 C+0 HETATM 12 N UNK 0 -2.735 -3.757 1.158 0.00 0.00 N+0 HETATM 13 C UNK 0 -1.649 -4.324 0.521 0.00 0.00 C+0 HETATM 14 O UNK 0 -0.802 -4.956 1.313 0.00 0.00 O+0 HETATM 15 C UNK 0 -1.175 -4.401 -0.871 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.976 -5.786 -1.405 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.150 -6.686 -1.485 0.00 0.00 C+0 HETATM 18 N UNK 0 -3.217 -6.286 -2.334 0.00 0.00 N+0 HETATM 19 N UNK 0 -1.760 -3.503 -1.814 0.00 0.00 N+0 HETATM 20 C UNK 0 -1.208 -2.326 -2.362 0.00 0.00 C+0 HETATM 21 O UNK 0 -1.466 -2.116 -3.610 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.396 -1.310 -1.731 0.00 0.00 C+0 HETATM 23 N UNK 0 0.987 -1.329 -2.192 0.00 0.00 N+0 HETATM 24 C UNK 0 2.146 -1.030 -1.555 0.00 0.00 C+0 HETATM 25 O UNK 0 2.330 -0.706 -0.386 0.00 0.00 O+0 HETATM 26 C UNK 0 3.488 -1.065 -2.384 0.00 0.00 C+0 HETATM 27 C UNK 0 4.074 -2.407 -2.036 0.00 0.00 C+0 HETATM 28 C UNK 0 5.360 -2.781 -2.642 0.00 0.00 C+0 HETATM 29 N UNK 0 6.415 -1.874 -2.238 0.00 0.00 N+0 HETATM 30 N UNK 0 4.248 0.029 -1.971 0.00 0.00 N+0 HETATM 31 C UNK 0 4.087 1.193 -1.224 0.00 0.00 C+0 HETATM 32 O UNK 0 2.975 1.465 -0.635 0.00 0.00 O+0 HETATM 33 C UNK 0 5.168 2.161 -1.042 0.00 0.00 C+0 HETATM 34 N UNK 0 5.597 2.357 0.376 0.00 0.00 N+0 HETATM 35 C UNK 0 6.969 2.684 0.459 0.00 0.00 C+0 HETATM 36 O UNK 0 7.632 2.829 -0.656 0.00 0.00 O+0 HETATM 37 C UNK 0 7.792 2.877 1.691 0.00 0.00 C+0 HETATM 38 C UNK 0 7.427 4.089 2.470 0.00 0.00 C+0 HETATM 39 C UNK 0 6.004 4.191 2.907 0.00 0.00 C+0 HETATM 40 N UNK 0 5.828 5.438 3.688 0.00 0.00 N+0 HETATM 41 N UNK 0 9.150 3.248 1.069 0.00 0.00 N+0 HETATM 42 C UNK 0 10.134 2.257 1.047 0.00 0.00 C+0 HETATM 43 O UNK 0 9.923 1.125 1.518 0.00 0.00 O+0 HETATM 44 C UNK 0 11.441 2.592 0.437 0.00 0.00 C+0 HETATM 45 C UNK 0 12.338 1.354 0.319 0.00 0.00 C+0 HETATM 46 C UNK 0 11.716 0.327 -0.556 0.00 0.00 C+0 HETATM 47 C UNK 0 12.488 -0.900 -0.793 0.00 0.00 C+0 HETATM 48 C UNK 0 12.900 -1.753 0.353 0.00 0.00 C+0 HETATM 49 C UNK 0 13.810 -1.083 1.326 0.00 0.00 C+0 HETATM 50 C UNK 0 13.612 -2.999 -0.220 0.00 0.00 C+0 HETATM 51 C UNK 0 4.512 3.570 -1.381 0.00 0.00 C+0 HETATM 52 C UNK 0 3.449 3.796 -0.322 0.00 0.00 C+0 HETATM 53 O UNK 0 5.544 4.504 -1.233 0.00 0.00 O+0 HETATM 54 C UNK 0 -0.956 0.058 -2.175 0.00 0.00 C+0 HETATM 55 C UNK 0 -1.495 0.826 -0.976 0.00 0.00 C+0 HETATM 56 N UNK 0 -1.558 2.226 -1.297 0.00 0.00 N+0 HETATM 57 C UNK 0 -2.535 2.930 -2.015 0.00 0.00 C+0 HETATM 58 O UNK 0 -2.153 3.523 -3.083 0.00 0.00 O+0 HETATM 59 C UNK 0 -3.985 3.081 -1.688 0.00 0.00 C+0 HETATM 60 C UNK 0 -4.400 4.396 -2.297 0.00 0.00 C+0 HETATM 61 C UNK 0 -5.822 4.520 -2.715 0.00 0.00 C+0 HETATM 62 O UNK 0 -3.876 5.490 -1.594 0.00 0.00 O+0 HETATM 63 N UNK 0 -4.300 2.866 -0.327 0.00 0.00 N+0 HETATM 64 C UNK 0 -5.229 3.375 0.570 0.00 0.00 C+0 HETATM 65 O UNK 0 -4.697 3.827 1.662 0.00 0.00 O+0 HETATM 66 C UNK 0 -6.691 3.479 0.479 0.00 0.00 C+0 HETATM 67 C UNK 0 -7.153 4.867 0.855 0.00 0.00 C+0 HETATM 68 C UNK 0 -6.803 5.311 2.252 0.00 0.00 C+0 HETATM 69 N UNK 0 -7.393 6.654 2.507 0.00 0.00 N+0 HETATM 70 N UNK 0 -7.256 2.512 1.442 0.00 0.00 N+0 HETATM 71 C UNK 0 -8.183 1.512 1.216 0.00 0.00 C+0 HETATM 72 O UNK 0 -9.219 1.532 2.014 0.00 0.00 O+0 HETATM 73 C UNK 0 -8.232 0.412 0.245 0.00 0.00 C+0 HETATM 74 C UNK 0 -8.906 0.791 -1.050 0.00 0.00 C+0 HETATM 75 C UNK 0 -10.318 1.242 -0.930 0.00 0.00 C+0 HETATM 76 N UNK 0 -10.344 2.463 -0.113 0.00 0.00 N+0 HETATM 77 N UNK 0 -8.817 -0.789 0.839 0.00 0.00 N+0 HETATM 78 C UNK 0 -8.195 -1.919 1.319 0.00 0.00 C+0 HETATM 79 O UNK 0 -8.906 -3.005 1.239 0.00 0.00 O+0 HETATM 80 H UNK 0 -8.727 -1.539 3.485 0.00 0.00 H+0 HETATM 81 H UNK 0 -7.644 -2.092 4.789 0.00 0.00 H+0 HETATM 82 H UNK 0 -7.980 -0.287 4.581 0.00 0.00 H+0 HETATM 83 H UNK 0 -5.716 -1.543 3.635 0.00 0.00 H+0 HETATM 84 H UNK 0 -6.516 -0.131 2.853 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.795 -3.137 2.411 0.00 0.00 H+0 HETATM 86 H UNK 0 -5.470 -1.140 0.589 0.00 0.00 H+0 HETATM 87 H UNK 0 -4.377 -3.788 2.404 0.00 0.00 H+0 HETATM 88 H UNK 0 -3.705 -6.160 1.833 0.00 0.00 H+0 HETATM 89 H UNK 0 -4.439 -5.925 0.246 0.00 0.00 H+0 HETATM 90 H UNK 0 -5.982 -5.709 2.891 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.738 -7.871 1.776 0.00 0.00 H+0 HETATM 92 H UNK 0 -6.337 -7.911 0.958 0.00 0.00 H+0 HETATM 93 H UNK 0 -6.193 -7.913 2.804 0.00 0.00 H+0 HETATM 94 H UNK 0 -7.918 -5.652 1.584 0.00 0.00 H+0 HETATM 95 H UNK 0 -7.009 -6.321 0.142 0.00 0.00 H+0 HETATM 96 H UNK 0 -6.862 -4.622 0.560 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.526 -2.838 1.716 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.066 -4.018 -0.828 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.132 -6.322 -0.908 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.609 -5.635 -2.465 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.749 -7.663 -1.924 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.551 -6.997 -0.508 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.915 -5.658 -1.920 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.738 -7.165 -2.608 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.734 -3.734 -2.155 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.352 -1.326 -0.616 0.00 0.00 H+0 HETATM 107 H UNK 0 1.037 -1.644 -3.240 0.00 0.00 H+0 HETATM 108 H UNK 0 3.131 -0.967 -3.433 0.00 0.00 H+0 HETATM 109 H UNK 0 3.323 -3.231 -2.202 0.00 0.00 H+0 HETATM 110 H UNK 0 4.144 -2.409 -0.888 0.00 0.00 H+0 HETATM 111 H UNK 0 5.664 -3.841 -2.362 0.00 0.00 H+0 HETATM 112 H UNK 0 5.334 -2.819 -3.760 0.00 0.00 H+0 HETATM 113 H UNK 0 7.258 -1.969 -2.867 0.00 0.00 H+0 HETATM 114 H UNK 0 6.671 -1.957 -1.225 0.00 0.00 H+0 HETATM 115 H UNK 0 5.293 -0.008 -2.380 0.00 0.00 H+0 HETATM 116 H UNK 0 6.012 2.098 -1.702 0.00 0.00 H+0 HETATM 117 H UNK 0 4.983 2.253 1.139 0.00 0.00 H+0 HETATM 118 H UNK 0 7.887 1.967 2.267 0.00 0.00 H+0 HETATM 119 H UNK 0 7.773 5.040 1.992 0.00 0.00 H+0 HETATM 120 H UNK 0 8.025 4.075 3.458 0.00 0.00 H+0 HETATM 121 H UNK 0 5.420 4.349 1.939 0.00 0.00 H+0 HETATM 122 H UNK 0 5.627 3.330 3.442 0.00 0.00 H+0 HETATM 123 H UNK 0 5.437 5.276 4.611 0.00 0.00 H+0 HETATM 124 H UNK 0 6.725 5.942 3.663 0.00 0.00 H+0 HETATM 125 H UNK 0 9.252 4.184 0.711 0.00 0.00 H+0 HETATM 126 H UNK 0 11.939 3.361 1.092 0.00 0.00 H+0 HETATM 127 H UNK 0 11.329 3.079 -0.540 0.00 0.00 H+0 HETATM 128 H UNK 0 12.470 1.016 1.376 0.00 0.00 H+0 HETATM 129 H UNK 0 13.331 1.636 -0.073 0.00 0.00 H+0 HETATM 130 H UNK 0 11.585 0.823 -1.573 0.00 0.00 H+0 HETATM 131 H UNK 0 10.688 0.033 -0.222 0.00 0.00 H+0 HETATM 132 H UNK 0 13.366 -0.659 -1.462 0.00 0.00 H+0 HETATM 133 H UNK 0 11.840 -1.540 -1.494 0.00 0.00 H+0 HETATM 134 H UNK 0 11.996 -2.183 0.852 0.00 0.00 H+0 HETATM 135 H UNK 0 13.321 -0.852 2.315 0.00 0.00 H+0 HETATM 136 H UNK 0 14.630 -1.850 1.632 0.00 0.00 H+0 HETATM 137 H UNK 0 14.383 -0.233 0.976 0.00 0.00 H+0 HETATM 138 H UNK 0 14.434 -2.631 -0.844 0.00 0.00 H+0 HETATM 139 H UNK 0 13.880 -3.694 0.573 0.00 0.00 H+0 HETATM 140 H UNK 0 12.855 -3.518 -0.877 0.00 0.00 H+0 HETATM 141 H UNK 0 4.054 3.538 -2.355 0.00 0.00 H+0 HETATM 142 H UNK 0 2.452 3.730 -0.826 0.00 0.00 H+0 HETATM 143 H UNK 0 3.573 4.849 0.088 0.00 0.00 H+0 HETATM 144 H UNK 0 3.509 3.107 0.508 0.00 0.00 H+0 HETATM 145 H UNK 0 5.182 5.415 -1.413 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.718 -0.059 -2.943 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.107 0.593 -2.638 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.744 0.642 -0.140 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.402 0.347 -0.644 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.701 2.787 -0.919 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.570 2.303 -2.265 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.816 4.504 -3.308 0.00 0.00 H+0 HETATM 153 H UNK 0 -6.383 5.253 -2.090 0.00 0.00 H+0 HETATM 154 H UNK 0 -6.341 3.536 -2.657 0.00 0.00 H+0 HETATM 155 H UNK 0 -5.937 4.820 -3.788 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.714 5.201 -0.641 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.628 2.118 0.133 0.00 0.00 H+0 HETATM 158 H UNK 0 -7.097 3.176 -0.504 0.00 0.00 H+0 HETATM 159 H UNK 0 -8.292 4.817 0.858 0.00 0.00 H+0 HETATM 160 H UNK 0 -6.822 5.651 0.141 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.710 5.522 2.375 0.00 0.00 H+0 HETATM 162 H UNK 0 -7.222 4.662 3.030 0.00 0.00 H+0 HETATM 163 H UNK 0 -8.224 6.543 3.108 0.00 0.00 H+0 HETATM 164 H UNK 0 -7.608 7.053 1.564 0.00 0.00 H+0 HETATM 165 H UNK 0 -6.858 2.660 2.438 0.00 0.00 H+0 HETATM 166 H UNK 0 -7.168 0.202 -0.059 0.00 0.00 H+0 HETATM 167 H UNK 0 -8.354 1.559 -1.610 0.00 0.00 H+0 HETATM 168 H UNK 0 -8.901 -0.110 -1.726 0.00 0.00 H+0 HETATM 169 H UNK 0 -11.019 0.544 -0.456 0.00 0.00 H+0 HETATM 170 H UNK 0 -10.704 1.527 -1.918 0.00 0.00 H+0 HETATM 171 H UNK 0 -10.228 3.310 -0.753 0.00 0.00 H+0 HETATM 172 H UNK 0 -11.251 2.604 0.380 0.00 0.00 H+0 HETATM 173 H UNK 0 -9.888 -0.725 0.876 0.00 0.00 H+0 CONECT 1 2 80 81 82 CONECT 2 1 3 83 84 CONECT 3 2 4 78 85 CONECT 4 3 5 86 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 12 87 CONECT 8 7 9 88 89 CONECT 9 8 10 11 90 CONECT 10 9 91 92 93 CONECT 11 9 94 95 96 CONECT 12 7 13 97 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 19 98 CONECT 16 15 17 99 100 CONECT 17 16 18 101 102 CONECT 18 17 103 104 CONECT 19 15 20 105 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 54 106 CONECT 23 22 24 107 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 30 108 CONECT 27 26 28 109 110 CONECT 28 27 29 111 112 CONECT 29 28 113 114 CONECT 30 26 31 115 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 51 116 CONECT 34 33 35 117 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 41 118 CONECT 38 37 39 119 120 CONECT 39 38 40 121 122 CONECT 40 39 123 124 CONECT 41 37 42 125 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 126 127 CONECT 45 44 46 128 129 CONECT 46 45 47 130 131 CONECT 47 46 48 132 133 CONECT 48 47 49 50 134 CONECT 49 48 135 136 137 CONECT 50 48 138 139 140 CONECT 51 33 52 53 141 CONECT 52 51 142 143 144 CONECT 53 51 145 CONECT 54 22 55 146 147 CONECT 55 54 56 148 149 CONECT 56 55 57 150 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 63 151 CONECT 60 59 61 62 152 CONECT 61 60 153 154 155 CONECT 62 60 156 CONECT 63 59 64 157 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 70 158 CONECT 67 66 68 159 160 CONECT 68 67 69 161 162 CONECT 69 68 163 164 CONECT 70 66 71 165 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 77 166 CONECT 74 73 75 167 168 CONECT 75 74 76 169 170 CONECT 76 75 171 172 CONECT 77 73 78 173 CONECT 78 77 79 3 CONECT 79 78 CONECT 80 1 CONECT 81 1 CONECT 82 1 CONECT 83 2 CONECT 84 2 CONECT 85 3 CONECT 86 4 CONECT 87 7 CONECT 88 8 CONECT 89 8 CONECT 90 9 CONECT 91 10 CONECT 92 10 CONECT 93 10 CONECT 94 11 CONECT 95 11 CONECT 96 11 CONECT 97 12 CONECT 98 15 CONECT 99 16 CONECT 100 16 CONECT 101 17 CONECT 102 17 CONECT 103 18 CONECT 104 18 CONECT 105 19 CONECT 106 22 CONECT 107 23 CONECT 108 26 CONECT 109 27 CONECT 110 27 CONECT 111 28 CONECT 112 28 CONECT 113 29 CONECT 114 29 CONECT 115 30 CONECT 116 33 CONECT 117 34 CONECT 118 37 CONECT 119 38 CONECT 120 38 CONECT 121 39 CONECT 122 39 CONECT 123 40 CONECT 124 40 CONECT 125 41 CONECT 126 44 CONECT 127 44 CONECT 128 45 CONECT 129 45 CONECT 130 46 CONECT 131 46 CONECT 132 47 CONECT 133 47 CONECT 134 48 CONECT 135 49 CONECT 136 49 CONECT 137 49 CONECT 138 50 CONECT 139 50 CONECT 140 50 CONECT 141 51 CONECT 142 52 CONECT 143 52 CONECT 144 52 CONECT 145 53 CONECT 146 54 CONECT 147 54 CONECT 148 55 CONECT 149 55 CONECT 150 56 CONECT 151 59 CONECT 152 60 CONECT 153 61 CONECT 154 61 CONECT 155 61 CONECT 156 62 CONECT 157 63 CONECT 158 66 CONECT 159 67 CONECT 160 67 CONECT 161 68 CONECT 162 68 CONECT 163 69 CONECT 164 69 CONECT 165 70 CONECT 166 73 CONECT 167 74 CONECT 168 74 CONECT 169 75 CONECT 170 75 CONECT 171 76 CONECT 172 76 CONECT 173 77 MASTER 0 0 0 0 0 0 0 0 173 0 346 0 END SMILES for NP0003853 (Polymyxin Nva-E2)[H]O[C@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([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])([H])C1([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])N([H])[H] INCHI for NP0003853 (Polymyxin Nva-E2)InChI=1S/C50H94N16O13/c1-8-30-41(70)59-32(14-20-52)42(71)61-35(17-23-55)47(76)65-39(28(6)67)49(78)56-24-18-36(45(74)60-33(15-21-53)44(73)64-37(25-27(4)5)48(77)58-30)62-43(72)34(16-22-54)63-50(79)40(29(7)68)66-46(75)31(13-19-51)57-38(69)12-10-9-11-26(2)3/h26-37,39-40,67-68H,8-25,51-55H2,1-7H3,(H,56,78)(H,57,69)(H,58,77)(H,59,70)(H,60,74)(H,61,71)(H,62,72)(H,63,79)(H,64,73)(H,65,76)(H,66,75)/t28-,29-,30+,31+,32+,33-,34+,35+,36+,37-,39+,40-/m1/s1 3D Structure for NP0003853 (Polymyxin Nva-E2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C50H94N16O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1127.4010 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1126.71863 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(1S)-3-amino-1-{[(1R,2R)-1-{[(1S)-3-amino-1-{[(3S,6S,9S,12S,15R,18R,21S)-6,9,18-tris(2-aminoethyl)-12-ethyl-3-[(1R)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]-6-methylheptanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(1S)-3-amino-1-{[(1R,2R)-1-{[(1S)-3-amino-1-{[(3S,6S,9S,12S,15R,18R,21S)-6,9,18-tris(2-aminoethyl)-12-ethyl-3-[(1R)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]-6-methylheptanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC1NC(=O)C(CC(C)C)NC(=O)C(CCN)NC(=O)C(CCNC(=O)C(NC(=O)C(CCN)NC(=O)C(CCN)NC1=O)C(C)O)NC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)CCCCC(C)C)C(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C50H94N16O13/c1-8-30-41(70)59-32(14-20-52)42(71)61-35(17-23-55)47(76)65-39(28(6)67)49(78)56-24-18-36(45(74)60-33(15-21-53)44(73)64-37(25-27(4)5)48(77)58-30)62-43(72)34(16-22-54)63-50(79)40(29(7)68)66-46(75)31(13-19-51)57-38(69)12-10-9-11-26(2)3/h26-37,39-40,67-68H,8-25,51-55H2,1-7H3,(H,56,78)(H,57,69)(H,58,77)(H,59,70)(H,60,74)(H,61,71)(H,62,72)(H,63,79)(H,64,73)(H,65,76)(H,66,75) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OWNMJDPCSKAPFF-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 polypeptides. These are peptides containing ten or more amino acid residues. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic 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 | NPA017349 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444356 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587916 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
