Showing NP-Card for Polymyxin E4 (NP0003849)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:24:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003849 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Polymyxin E4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Polymyxin E4 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)-2,5,8,11,14,17,20-heptahydroxy-3-(1-hydroxyethyl)-12,15-bis(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]heptanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0003849 (Polymyxin E4)
Mrv1652307012117493D
176176 0 0 0 0 999 V2000
19.4970 -1.6125 1.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2325 -2.0656 0.6807 C 0 0 2 0 0 0 0 0 0 0 0 0
17.1144 -1.1577 1.0866 C 0 0 1 0 0 0 0 0 0 0 0 0
15.8402 -1.5623 0.3613 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7222 -0.6493 0.7989 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4334 -1.0009 0.0729 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3920 -0.1012 0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6341 0.6574 1.5384 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0911 -0.0611 -0.0699 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1199 0.8507 0.4632 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2199 2.1370 -0.4092 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9177 1.7204 -1.8153 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9665 2.7867 -2.7616 N 0 0 2 0 0 0 0 0 0 0 0 0
8.7107 0.4142 0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4766 -0.6024 -0.3549 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7262 1.0987 1.1165 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3328 0.9545 1.2508 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5177 0.4667 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0063 -0.1006 -0.8438 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1207 0.6830 0.2107 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1074 0.3499 -0.7324 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8158 1.4860 -1.6814 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4110 2.7636 -1.0281 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1123 3.7431 -2.0698 N 0 0 2 0 0 0 0 0 0 0 0 0
1.9429 -0.4085 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1993 -1.4260 0.4606 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5977 -0.0953 -0.5946 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5840 -0.7963 -0.2266 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6656 0.0302 0.3297 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6076 1.5039 0.1606 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3025 2.0496 -0.9608 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1922 3.1273 -1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8421 4.1521 -1.7467 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5279 3.2849 -0.4087 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4250 4.2737 0.7371 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9733 5.6328 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6051 3.8748 1.7702 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4246 3.8389 -1.4309 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7810 3.6610 -1.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1851 3.3269 -2.7740 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8572 3.8251 -0.5632 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9511 5.3279 -0.2063 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2681 6.1799 -1.3803 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3024 6.0682 -2.4586 N 0 0 2 0 0 0 0 0 0 0 0 0
-9.1559 3.4897 -1.0812 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.1787 2.6595 -0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1350 3.2092 0.0227 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4084 1.1871 -0.8396 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.0695 0.6532 0.3669 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4516 -0.7776 0.3787 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0621 -1.0470 1.6911 N 0 0 1 0 0 0 0 0 0 0 0 0
-9.2984 0.5020 -1.4090 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7552 -0.7409 -1.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9374 -1.2512 -2.7337 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0279 -1.7440 -0.7245 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8335 -1.7474 0.6899 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1457 -0.7562 1.5060 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5903 0.6459 1.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2865 -1.2751 2.9671 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7841 -2.0424 -1.5067 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4815 -2.0643 -1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7961 -1.0053 -1.5121 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5696 -3.0397 -0.4889 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0935 -4.4020 -0.3844 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4693 -5.0808 -1.6488 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3457 -5.2552 -2.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1627 -6.4122 -1.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2158 -2.8860 -0.9187 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0310 -3.5819 -0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5384 -3.8662 -2.0214 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1463 -4.0999 0.2147 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6378 -4.8655 1.3861 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5281 -4.2408 2.3698 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7897 -5.2886 3.4020 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.1461 -3.1591 0.7437 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1815 -1.7917 0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1219 -1.2341 1.9582 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0710 0.2460 2.5735 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8683 -1.0020 2.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7287 0.0296 2.8089 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1676 -1.1645 2.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
19.9678 -0.7864 0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
20.1709 -2.4589 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0023 -3.0898 1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4052 -2.1283 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9654 -1.2141 2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3087 -0.0987 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5728 -2.5973 0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9915 -1.5289 -0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5791 -0.7144 1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0198 0.3973 0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6157 -0.9117 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1679 -2.0436 0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9141 -0.6807 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4175 1.1867 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2113 2.5814 -0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4650 2.8584 -0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9445 1.2060 -1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7034 0.9700 -2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9271 3.1562 -2.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3470 3.5850 -2.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1837 1.9281 1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9347 2.0372 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7760 1.1754 1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6583 -0.4100 -1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0744 1.1509 -2.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7623 1.6588 -2.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2548 3.1724 -0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5699 2.6471 -0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4827 3.3238 -2.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9542 4.0459 -2.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4952 0.7700 -1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8414 -1.4566 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7113 -0.3399 0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6288 -0.1292 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9521 1.9676 1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5134 1.7814 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0866 1.5626 -1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9263 2.3263 -0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4597 4.2949 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8656 5.6230 0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4802 5.9974 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2066 6.3560 1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3528 4.7090 2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9289 4.4755 -2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5509 3.3627 0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1154 5.6634 0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8467 5.3762 0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2529 7.2509 -0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2644 6.0054 -1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3556 6.3954 -2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6536 6.7059 -3.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3353 4.0678 -2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2867 1.2142 -1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4573 0.9112 1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0017 1.2549 0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3412 -0.9295 -0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7286 -1.5050 0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6953 -1.8933 2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9456 -0.2122 2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7069 1.2760 -1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6272 -2.7168 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2753 -2.7344 0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8095 -1.9742 1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0323 -0.8482 1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3259 0.7955 2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6889 1.2375 1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8376 1.1251 0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4484 -1.9620 3.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3705 -0.4535 3.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6534 -2.6324 0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2144 -5.0375 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8322 -4.5358 0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2318 -4.4168 -2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0013 -4.3357 -3.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4935 -5.7253 -2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6463 -5.9449 -3.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6013 -6.4973 -0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4235 -7.2026 -1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9750 -6.5417 -2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1277 -1.9510 -1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4221 -4.8938 -0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1286 -5.8047 0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7703 -5.3084 1.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0328 -3.3739 2.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5025 -4.0066 1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2906 -4.8661 4.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4506 -5.9456 2.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7430 -3.6481 1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3987 0.9336 3.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9629 -0.7986 2.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5228 -1.4561 3.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6881 -1.7545 1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3400 0.7025 3.4212 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
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5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
10 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
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21 25 1 0 0 0 0
25 26 2 0 0 0 0
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31 32 1 0 0 0 0
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2 84 1 0 0 0 0
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11 96 1 0 0 0 0
11 97 1 0 0 0 0
12 98 1 0 0 0 0
12 99 1 0 0 0 0
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13101 1 0 0 0 0
16102 1 0 0 0 0
17103 1 1 0 0 0
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27112 1 0 0 0 0
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M END
3D MOL for NP0003849 (Polymyxin E4)
RDKit 3D
176176 0 0 0 0 0 0 0 0999 V2000
19.4970 -1.6125 1.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2325 -2.0656 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1144 -1.1577 1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8402 -1.5623 0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7222 -0.6493 0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4334 -1.0009 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3920 -0.1012 0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6341 0.6574 1.5384 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0911 -0.0611 -0.0699 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1199 0.8507 0.4632 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2199 2.1370 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9177 1.7204 -1.8153 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9665 2.7867 -2.7616 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7107 0.4142 0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4766 -0.6024 -0.3549 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7262 1.0987 1.1165 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3328 0.9545 1.2508 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5177 0.4667 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0063 -0.1006 -0.8438 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1207 0.6830 0.2107 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1074 0.3499 -0.7324 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8158 1.4860 -1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4110 2.7636 -1.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1123 3.7431 -2.0698 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9429 -0.4085 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1993 -1.4260 0.4606 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5977 -0.0953 -0.5946 N 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6656 0.0302 0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
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16102 1 0
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79175 1 0
80176 1 0
M END
3D SDF for NP0003849 (Polymyxin E4)
Mrv1652307012117493D
176176 0 0 0 0 999 V2000
19.4970 -1.6125 1.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2325 -2.0656 0.6807 C 0 0 2 0 0 0 0 0 0 0 0 0
17.1144 -1.1577 1.0866 C 0 0 1 0 0 0 0 0 0 0 0 0
15.8402 -1.5623 0.3613 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7222 -0.6493 0.7989 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4334 -1.0009 0.0729 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3920 -0.1012 0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6341 0.6574 1.5384 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0911 -0.0611 -0.0699 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1199 0.8507 0.4632 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2199 2.1370 -0.4092 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9177 1.7204 -1.8153 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9665 2.7867 -2.7616 N 0 0 2 0 0 0 0 0 0 0 0 0
8.7107 0.4142 0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4766 -0.6024 -0.3549 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7262 1.0987 1.1165 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3328 0.9545 1.2508 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5177 0.4667 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0063 -0.1006 -0.8438 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1207 0.6830 0.2107 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1074 0.3499 -0.7324 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8158 1.4860 -1.6814 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4110 2.7636 -1.0281 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1123 3.7431 -2.0698 N 0 0 2 0 0 0 0 0 0 0 0 0
1.9429 -0.4085 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1993 -1.4260 0.4606 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1463 -4.0999 0.2147 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6378 -4.8655 1.3861 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5281 -4.2408 2.3698 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.1815 -1.7917 0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1219 -1.2341 1.9582 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0710 0.2460 2.5735 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8683 -1.0020 2.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7287 0.0296 2.8089 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1676 -1.1645 2.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
19.9678 -0.7864 0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
20.1709 -2.4589 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0023 -3.0898 1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4052 -2.1283 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9654 -1.2141 2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3087 -0.0987 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5728 -2.5973 0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9915 -1.5289 -0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5791 -0.7144 1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0198 0.3973 0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6157 -0.9117 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1679 -2.0436 0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9141 -0.6807 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4175 1.1867 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2113 2.5814 -0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4650 2.8584 -0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9445 1.2060 -1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7034 0.9700 -2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9271 3.1562 -2.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3470 3.5850 -2.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1837 1.9281 1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9347 2.0372 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7760 1.1754 1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6583 -0.4100 -1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0744 1.1509 -2.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7623 1.6588 -2.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2548 3.1724 -0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5699 2.6471 -0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4827 3.3238 -2.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9542 4.0459 -2.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4952 0.7700 -1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8414 -1.4566 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7113 -0.3399 0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6288 -0.1292 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9521 1.9676 1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5134 1.7814 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0866 1.5626 -1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9263 2.3263 -0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4597 4.2949 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8656 5.6230 0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4802 5.9974 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2066 6.3560 1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3528 4.7090 2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9289 4.4755 -2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5509 3.3627 0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1154 5.6634 0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8467 5.3762 0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2529 7.2509 -0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2644 6.0054 -1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3556 6.3954 -2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6536 6.7059 -3.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3353 4.0678 -2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2867 1.2142 -1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4573 0.9112 1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0017 1.2549 0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3412 -0.9295 -0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7286 -1.5050 0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6953 -1.8933 2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9456 -0.2122 2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7069 1.2760 -1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6272 -2.7168 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2753 -2.7344 0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8095 -1.9742 1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0323 -0.8482 1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3259 0.7955 2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6889 1.2375 1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8376 1.1251 0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4484 -1.9620 3.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2029 -1.9158 3.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3705 -0.4535 3.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0582 -2.2416 -2.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6534 -2.6324 0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2144 -5.0375 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8322 -4.5358 0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2318 -4.4168 -2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0013 -4.3357 -3.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4935 -5.7253 -2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6463 -5.9449 -3.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6013 -6.4973 -0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4235 -7.2026 -1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9750 -6.5417 -2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1277 -1.9510 -1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4221 -4.8938 -0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1286 -5.8047 0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7703 -5.3084 1.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0328 -3.3739 2.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5025 -4.0066 1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2906 -4.8661 4.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4506 -5.9456 2.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7430 -3.6481 1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3987 0.9336 3.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9629 -0.7986 2.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5228 -1.4561 3.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6881 -1.7545 1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3400 0.7025 3.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
10 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
21 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
34 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
41 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
48 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
55 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
63 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
71 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
17 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
76 28 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
2 84 1 0 0 0 0
2 85 1 0 0 0 0
3 86 1 0 0 0 0
3 87 1 0 0 0 0
4 88 1 0 0 0 0
4 89 1 0 0 0 0
5 90 1 0 0 0 0
5 91 1 0 0 0 0
6 92 1 0 0 0 0
6 93 1 0 0 0 0
9 94 1 0 0 0 0
10 95 1 1 0 0 0
11 96 1 0 0 0 0
11 97 1 0 0 0 0
12 98 1 0 0 0 0
12 99 1 0 0 0 0
13100 1 0 0 0 0
13101 1 0 0 0 0
16102 1 0 0 0 0
17103 1 1 0 0 0
20104 1 0 0 0 0
21105 1 6 0 0 0
22106 1 0 0 0 0
22107 1 0 0 0 0
23108 1 0 0 0 0
23109 1 0 0 0 0
24110 1 0 0 0 0
24111 1 0 0 0 0
27112 1 0 0 0 0
28113 1 6 0 0 0
29114 1 0 0 0 0
29115 1 0 0 0 0
30116 1 0 0 0 0
30117 1 0 0 0 0
31118 1 0 0 0 0
34119 1 1 0 0 0
35120 1 1 0 0 0
36121 1 0 0 0 0
36122 1 0 0 0 0
36123 1 0 0 0 0
37124 1 0 0 0 0
38125 1 0 0 0 0
41126 1 1 0 0 0
42127 1 0 0 0 0
42128 1 0 0 0 0
43129 1 0 0 0 0
43130 1 0 0 0 0
44131 1 0 0 0 0
44132 1 0 0 0 0
45133 1 0 0 0 0
48134 1 6 0 0 0
49135 1 0 0 0 0
49136 1 0 0 0 0
50137 1 0 0 0 0
50138 1 0 0 0 0
51139 1 0 0 0 0
51140 1 0 0 0 0
52141 1 0 0 0 0
55142 1 1 0 0 0
56143 1 0 0 0 0
56144 1 0 0 0 0
57145 1 6 0 0 0
58146 1 0 0 0 0
58147 1 0 0 0 0
58148 1 0 0 0 0
59149 1 0 0 0 0
59150 1 0 0 0 0
59151 1 0 0 0 0
60152 1 0 0 0 0
63153 1 1 0 0 0
64154 1 0 0 0 0
64155 1 0 0 0 0
65156 1 6 0 0 0
66157 1 0 0 0 0
66158 1 0 0 0 0
66159 1 0 0 0 0
67160 1 0 0 0 0
67161 1 0 0 0 0
67162 1 0 0 0 0
68163 1 0 0 0 0
71164 1 6 0 0 0
72165 1 0 0 0 0
72166 1 0 0 0 0
73167 1 0 0 0 0
73168 1 0 0 0 0
74169 1 0 0 0 0
74170 1 0 0 0 0
75171 1 0 0 0 0
78172 1 1 0 0 0
79173 1 0 0 0 0
79174 1 0 0 0 0
79175 1 0 0 0 0
80176 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003849
> <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])([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])(C([H])([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/C51H96N16O13/c1-8-9-10-11-12-39(70)58-31(13-19-52)46(75)67-41(30(7)69)51(80)63-34(16-22-55)43(72)62-36-18-24-57-50(79)40(29(6)68)66-47(76)35(17-23-56)60-42(71)32(14-20-53)61-48(77)37(25-27(2)3)65-49(78)38(26-28(4)5)64-44(73)33(15-21-54)59-45(36)74/h27-38,40-41,68-69H,8-26,52-56H2,1-7H3,(H,57,79)(H,58,70)(H,59,74)(H,60,71)(H,61,77)(H,62,72)(H,63,80)(H,64,73)(H,65,78)(H,66,76)(H,67,75)/t29-,30-,31-,32-,33-,34+,35+,36+,37-,38+,40+,41+/m0/s1
> <INCHI_KEY>
IGZOTOYZJGHBOQ-UHFFFAOYSA-N
> <FORMULA>
C51H96N16O13
> <MOLECULAR_WEIGHT>
1141.428
> <EXACT_MASS>
1140.734277215
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
176
> <JCHEM_AVERAGE_POLARIZABILITY>
125.11238436129312
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(1S)-3-amino-1-{[(1R,2S)-1-{[(1R)-3-amino-1-{[(3R,6R,9S,12S,15R,18S,21R)-6,9,18-tris(2-aminoethyl)-3-[(1S)-1-hydroxyethyl]-12,15-bis(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]heptanamide
> <ALOGPS_LOGP>
-1.49
> <JCHEM_LOGP>
-8.382974580666666
> <ALOGPS_LOGS>
-3.69
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
5
> <JCHEM_PKA>
12.05230181917264
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.587442068723837
> <JCHEM_PKA_STRONGEST_BASIC>
10.230642312738311
> <JCHEM_POLAR_SURFACE_AREA>
490.6599999999998
> <JCHEM_REFRACTIVITY>
293.12050000000016
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.31e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S)-3-amino-1-{[(1R,2S)-1-{[(1R)-3-amino-1-{[(3R,6R,9S,12S,15R,18S,21R)-6,9,18-tris(2-aminoethyl)-3-[(1S)-1-hydroxyethyl]-12,15-bis(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]heptanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003849 (Polymyxin E4)
RDKit 3D
176176 0 0 0 0 0 0 0 0999 V2000
19.4970 -1.6125 1.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2325 -2.0656 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1144 -1.1577 1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8402 -1.5623 0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7222 -0.6493 0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4334 -1.0009 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3920 -0.1012 0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6341 0.6574 1.5384 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0911 -0.0611 -0.0699 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1199 0.8507 0.4632 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2199 2.1370 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9177 1.7204 -1.8153 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9665 2.7867 -2.7616 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7107 0.4142 0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4766 -0.6024 -0.3549 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7262 1.0987 1.1165 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3328 0.9545 1.2508 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5177 0.4667 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0063 -0.1006 -0.8438 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1207 0.6830 0.2107 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1074 0.3499 -0.7324 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8158 1.4860 -1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4110 2.7636 -1.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1123 3.7431 -2.0698 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9429 -0.4085 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1993 -1.4260 0.4606 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5977 -0.0953 -0.5946 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5840 -0.7963 -0.2266 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6656 0.0302 0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6076 1.5039 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3025 2.0496 -0.9608 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1922 3.1273 -1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8421 4.1521 -1.7467 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5279 3.2849 -0.4087 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4250 4.2737 0.7371 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9733 5.6328 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6051 3.8748 1.7702 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4246 3.8389 -1.4309 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7810 3.6610 -1.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1851 3.3269 -2.7740 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8572 3.8251 -0.5632 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9511 5.3279 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2681 6.1799 -1.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3024 6.0682 -2.4586 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.1559 3.4897 -1.0812 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.1787 2.6595 -0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1350 3.2092 0.0227 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4084 1.1871 -0.8396 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.0695 0.6532 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4516 -0.7776 0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0621 -1.0470 1.6911 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2984 0.5020 -1.4090 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7552 -0.7409 -1.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9374 -1.2512 -2.7337 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0279 -1.7440 -0.7245 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8335 -1.7474 0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1457 -0.7562 1.5060 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5903 0.6459 1.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2865 -1.2751 2.9671 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7841 -2.0424 -1.5067 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4815 -2.0643 -1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7961 -1.0053 -1.5121 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5696 -3.0397 -0.4889 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0935 -4.4020 -0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4693 -5.0808 -1.6488 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3457 -5.2552 -2.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1627 -6.4122 -1.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2158 -2.8860 -0.9187 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0310 -3.5819 -0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5384 -3.8662 -2.0214 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1463 -4.0999 0.2147 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6378 -4.8655 1.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5281 -4.2408 2.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7897 -5.2886 3.4020 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1461 -3.1591 0.7437 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1815 -1.7917 0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1219 -1.2341 1.9582 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0710 0.2460 2.5735 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8683 -1.0020 2.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7287 0.0296 2.8089 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1676 -1.1645 2.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
19.9678 -0.7864 0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
20.1709 -2.4589 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0023 -3.0898 1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4052 -2.1283 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9654 -1.2141 2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3087 -0.0987 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5728 -2.5973 0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9915 -1.5289 -0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0003849 (Polymyxin E4)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 19.497 -1.613 1.412 0.00 0.00 C+0 HETATM 2 C UNK 0 18.233 -2.066 0.681 0.00 0.00 C+0 HETATM 3 C UNK 0 17.114 -1.158 1.087 0.00 0.00 C+0 HETATM 4 C UNK 0 15.840 -1.562 0.361 0.00 0.00 C+0 HETATM 5 C UNK 0 14.722 -0.649 0.799 0.00 0.00 C+0 HETATM 6 C UNK 0 13.433 -1.001 0.073 0.00 0.00 C+0 HETATM 7 C UNK 0 12.392 -0.101 0.556 0.00 0.00 C+0 HETATM 8 O UNK 0 12.634 0.657 1.538 0.00 0.00 O+0 HETATM 9 N UNK 0 11.091 -0.061 -0.070 0.00 0.00 N+0 HETATM 10 C UNK 0 10.120 0.851 0.463 0.00 0.00 C+0 HETATM 11 C UNK 0 10.220 2.137 -0.409 0.00 0.00 C+0 HETATM 12 C UNK 0 9.918 1.720 -1.815 0.00 0.00 C+0 HETATM 13 N UNK 0 9.966 2.787 -2.762 0.00 0.00 N+0 HETATM 14 C UNK 0 8.711 0.414 0.392 0.00 0.00 C+0 HETATM 15 O UNK 0 8.477 -0.602 -0.355 0.00 0.00 O+0 HETATM 16 N UNK 0 7.726 1.099 1.117 0.00 0.00 N+0 HETATM 17 C UNK 0 6.333 0.955 1.251 0.00 0.00 C+0 HETATM 18 C UNK 0 5.518 0.467 0.138 0.00 0.00 C+0 HETATM 19 O UNK 0 6.006 -0.101 -0.844 0.00 0.00 O+0 HETATM 20 N UNK 0 4.121 0.683 0.211 0.00 0.00 N+0 HETATM 21 C UNK 0 3.107 0.350 -0.732 0.00 0.00 C+0 HETATM 22 C UNK 0 2.816 1.486 -1.681 0.00 0.00 C+0 HETATM 23 C UNK 0 2.411 2.764 -1.028 0.00 0.00 C+0 HETATM 24 N UNK 0 2.112 3.743 -2.070 0.00 0.00 N+0 HETATM 25 C UNK 0 1.943 -0.409 -0.277 0.00 0.00 C+0 HETATM 26 O UNK 0 2.199 -1.426 0.461 0.00 0.00 O+0 HETATM 27 N UNK 0 0.598 -0.095 -0.595 0.00 0.00 N+0 HETATM 28 C UNK 0 -0.584 -0.796 -0.227 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.666 0.030 0.330 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.608 1.504 0.161 0.00 0.00 C+0 HETATM 31 N UNK 0 -2.303 2.050 -0.961 0.00 0.00 N+0 HETATM 32 C UNK 0 -3.192 3.127 -1.036 0.00 0.00 C+0 HETATM 33 O UNK 0 -2.842 4.152 -1.747 0.00 0.00 O+0 HETATM 34 C UNK 0 -4.528 3.285 -0.409 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.425 4.274 0.737 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.973 5.633 0.285 0.00 0.00 C+0 HETATM 37 O UNK 0 -3.605 3.875 1.770 0.00 0.00 O+0 HETATM 38 N UNK 0 -5.425 3.839 -1.431 0.00 0.00 N+0 HETATM 39 C UNK 0 -6.781 3.661 -1.604 0.00 0.00 C+0 HETATM 40 O UNK 0 -7.185 3.327 -2.774 0.00 0.00 O+0 HETATM 41 C UNK 0 -7.857 3.825 -0.563 0.00 0.00 C+0 HETATM 42 C UNK 0 -7.951 5.328 -0.206 0.00 0.00 C+0 HETATM 43 C UNK 0 -8.268 6.180 -1.380 0.00 0.00 C+0 HETATM 44 N UNK 0 -7.302 6.068 -2.459 0.00 0.00 N+0 HETATM 45 N UNK 0 -9.156 3.490 -1.081 0.00 0.00 N+0 HETATM 46 C UNK 0 -10.179 2.660 -0.654 0.00 0.00 C+0 HETATM 47 O UNK 0 -11.135 3.209 0.023 0.00 0.00 O+0 HETATM 48 C UNK 0 -10.408 1.187 -0.840 0.00 0.00 C+0 HETATM 49 C UNK 0 -11.069 0.653 0.367 0.00 0.00 C+0 HETATM 50 C UNK 0 -11.452 -0.778 0.379 0.00 0.00 C+0 HETATM 51 N UNK 0 -12.062 -1.047 1.691 0.00 0.00 N+0 HETATM 52 N UNK 0 -9.298 0.502 -1.409 0.00 0.00 N+0 HETATM 53 C UNK 0 -8.755 -0.741 -1.498 0.00 0.00 C+0 HETATM 54 O UNK 0 -8.937 -1.251 -2.734 0.00 0.00 O+0 HETATM 55 C UNK 0 -8.028 -1.744 -0.725 0.00 0.00 C+0 HETATM 56 C UNK 0 -7.833 -1.747 0.690 0.00 0.00 C+0 HETATM 57 C UNK 0 -7.146 -0.756 1.506 0.00 0.00 C+0 HETATM 58 C UNK 0 -7.590 0.646 1.566 0.00 0.00 C+0 HETATM 59 C UNK 0 -7.287 -1.275 2.967 0.00 0.00 C+0 HETATM 60 N UNK 0 -6.784 -2.042 -1.507 0.00 0.00 N+0 HETATM 61 C UNK 0 -5.481 -2.064 -1.175 0.00 0.00 C+0 HETATM 62 O UNK 0 -4.796 -1.005 -1.512 0.00 0.00 O+0 HETATM 63 C UNK 0 -4.570 -3.040 -0.489 0.00 0.00 C+0 HETATM 64 C UNK 0 -5.093 -4.402 -0.384 0.00 0.00 C+0 HETATM 65 C UNK 0 -5.469 -5.081 -1.649 0.00 0.00 C+0 HETATM 66 C UNK 0 -4.346 -5.255 -2.623 0.00 0.00 C+0 HETATM 67 C UNK 0 -6.163 -6.412 -1.400 0.00 0.00 C+0 HETATM 68 N UNK 0 -3.216 -2.886 -0.919 0.00 0.00 N+0 HETATM 69 C UNK 0 -2.031 -3.582 -0.786 0.00 0.00 C+0 HETATM 70 O UNK 0 -1.538 -3.866 -2.021 0.00 0.00 O+0 HETATM 71 C UNK 0 -1.146 -4.100 0.215 0.00 0.00 C+0 HETATM 72 C UNK 0 -1.638 -4.865 1.386 0.00 0.00 C+0 HETATM 73 C UNK 0 -2.528 -4.241 2.370 0.00 0.00 C+0 HETATM 74 N UNK 0 -2.790 -5.289 3.402 0.00 0.00 N+0 HETATM 75 N UNK 0 -0.146 -3.159 0.744 0.00 0.00 N+0 HETATM 76 C UNK 0 -0.182 -1.792 0.878 0.00 0.00 C+0 HETATM 77 O UNK 0 0.122 -1.234 1.958 0.00 0.00 O+0 HETATM 78 C UNK 0 6.071 0.246 2.574 0.00 0.00 C+0 HETATM 79 C UNK 0 6.868 -1.002 2.758 0.00 0.00 C+0 HETATM 80 O UNK 0 4.729 0.030 2.809 0.00 0.00 O+0 HETATM 81 H UNK 0 19.168 -1.165 2.374 0.00 0.00 H+0 HETATM 82 H UNK 0 19.968 -0.786 0.826 0.00 0.00 H+0 HETATM 83 H UNK 0 20.171 -2.459 1.536 0.00 0.00 H+0 HETATM 84 H UNK 0 18.002 -3.090 1.059 0.00 0.00 H+0 HETATM 85 H UNK 0 18.405 -2.128 -0.402 0.00 0.00 H+0 HETATM 86 H UNK 0 16.965 -1.214 2.171 0.00 0.00 H+0 HETATM 87 H UNK 0 17.309 -0.099 0.810 0.00 0.00 H+0 HETATM 88 H UNK 0 15.573 -2.597 0.652 0.00 0.00 H+0 HETATM 89 H UNK 0 15.992 -1.529 -0.718 0.00 0.00 H+0 HETATM 90 H UNK 0 14.579 -0.714 1.890 0.00 0.00 H+0 HETATM 91 H UNK 0 15.020 0.397 0.513 0.00 0.00 H+0 HETATM 92 H UNK 0 13.616 -0.912 -1.008 0.00 0.00 H+0 HETATM 93 H UNK 0 13.168 -2.044 0.346 0.00 0.00 H+0 HETATM 94 H UNK 0 10.914 -0.681 -0.867 0.00 0.00 H+0 HETATM 95 H UNK 0 10.418 1.187 1.456 0.00 0.00 H+0 HETATM 96 H UNK 0 11.211 2.581 -0.302 0.00 0.00 H+0 HETATM 97 H UNK 0 9.465 2.858 -0.059 0.00 0.00 H+0 HETATM 98 H UNK 0 8.944 1.206 -1.866 0.00 0.00 H+0 HETATM 99 H UNK 0 10.703 0.970 -2.123 0.00 0.00 H+0 HETATM 100 H UNK 0 10.927 3.156 -2.922 0.00 0.00 H+0 HETATM 101 H UNK 0 9.347 3.585 -2.534 0.00 0.00 H+0 HETATM 102 H UNK 0 8.184 1.928 1.707 0.00 0.00 H+0 HETATM 103 H UNK 0 5.935 2.037 1.461 0.00 0.00 H+0 HETATM 104 H UNK 0 3.776 1.175 1.109 0.00 0.00 H+0 HETATM 105 H UNK 0 3.658 -0.410 -1.438 0.00 0.00 H+0 HETATM 106 H UNK 0 2.074 1.151 -2.438 0.00 0.00 H+0 HETATM 107 H UNK 0 3.762 1.659 -2.274 0.00 0.00 H+0 HETATM 108 H UNK 0 3.255 3.172 -0.382 0.00 0.00 H+0 HETATM 109 H UNK 0 1.570 2.647 -0.349 0.00 0.00 H+0 HETATM 110 H UNK 0 1.483 3.324 -2.803 0.00 0.00 H+0 HETATM 111 H UNK 0 2.954 4.046 -2.589 0.00 0.00 H+0 HETATM 112 H UNK 0 0.495 0.770 -1.215 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.841 -1.457 -1.105 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.711 -0.340 0.106 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.629 -0.129 1.467 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.952 1.968 1.128 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.513 1.781 0.147 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.087 1.563 -1.892 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.926 2.326 -0.071 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.460 4.295 1.188 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.866 5.623 0.192 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.480 5.997 -0.631 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.207 6.356 1.097 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.353 4.709 2.280 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.929 4.476 -2.146 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.551 3.363 0.371 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.115 5.663 0.391 0.00 0.00 H+0 HETATM 128 H UNK 0 -8.847 5.376 0.474 0.00 0.00 H+0 HETATM 129 H UNK 0 -8.253 7.251 -0.996 0.00 0.00 H+0 HETATM 130 H UNK 0 -9.264 6.005 -1.752 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.356 6.395 -2.163 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.654 6.706 -3.231 0.00 0.00 H+0 HETATM 133 H UNK 0 -9.335 4.068 -2.015 0.00 0.00 H+0 HETATM 134 H UNK 0 -11.287 1.214 -1.609 0.00 0.00 H+0 HETATM 135 H UNK 0 -10.457 0.911 1.287 0.00 0.00 H+0 HETATM 136 H UNK 0 -12.002 1.255 0.519 0.00 0.00 H+0 HETATM 137 H UNK 0 -12.341 -0.930 -0.331 0.00 0.00 H+0 HETATM 138 H UNK 0 -10.729 -1.505 0.065 0.00 0.00 H+0 HETATM 139 H UNK 0 -11.695 -1.893 2.133 0.00 0.00 H+0 HETATM 140 H UNK 0 -11.946 -0.212 2.339 0.00 0.00 H+0 HETATM 141 H UNK 0 -8.707 1.276 -1.981 0.00 0.00 H+0 HETATM 142 H UNK 0 -8.627 -2.717 -0.943 0.00 0.00 H+0 HETATM 143 H UNK 0 -7.275 -2.734 0.949 0.00 0.00 H+0 HETATM 144 H UNK 0 -8.809 -1.974 1.218 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.032 -0.848 1.328 0.00 0.00 H+0 HETATM 146 H UNK 0 -8.326 0.796 2.389 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.689 1.238 1.956 0.00 0.00 H+0 HETATM 148 H UNK 0 -7.838 1.125 0.642 0.00 0.00 H+0 HETATM 149 H UNK 0 -6.448 -1.962 3.205 0.00 0.00 H+0 HETATM 150 H UNK 0 -8.203 -1.916 3.049 0.00 0.00 H+0 HETATM 151 H UNK 0 -7.370 -0.454 3.679 0.00 0.00 H+0 HETATM 152 H UNK 0 -7.058 -2.242 -2.534 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.653 -2.632 0.607 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.214 -5.037 0.007 0.00 0.00 H+0 HETATM 155 H UNK 0 -5.832 -4.536 0.436 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.232 -4.417 -2.161 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.001 -4.336 -3.093 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.494 -5.725 -2.072 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.646 -5.945 -3.465 0.00 0.00 H+0 HETATM 160 H UNK 0 -6.601 -6.497 -0.404 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.423 -7.203 -1.542 0.00 0.00 H+0 HETATM 162 H UNK 0 -6.975 -6.542 -2.137 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.128 -1.951 -1.526 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.422 -4.894 -0.279 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.129 -5.805 0.981 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.770 -5.308 1.977 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.033 -3.374 2.881 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.502 -4.007 1.976 0.00 0.00 H+0 HETATM 169 H UNK 0 -3.291 -4.866 4.213 0.00 0.00 H+0 HETATM 170 H UNK 0 -3.451 -5.946 2.936 0.00 0.00 H+0 HETATM 171 H UNK 0 0.743 -3.648 1.087 0.00 0.00 H+0 HETATM 172 H UNK 0 6.399 0.934 3.419 0.00 0.00 H+0 HETATM 173 H UNK 0 7.963 -0.799 2.909 0.00 0.00 H+0 HETATM 174 H UNK 0 6.523 -1.456 3.727 0.00 0.00 H+0 HETATM 175 H UNK 0 6.688 -1.755 1.987 0.00 0.00 H+0 HETATM 176 H UNK 0 4.340 0.703 3.421 0.00 0.00 H+0 CONECT 1 2 81 82 83 CONECT 2 1 3 84 85 CONECT 3 2 4 86 87 CONECT 4 3 5 88 89 CONECT 5 4 6 90 91 CONECT 6 5 7 92 93 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 94 CONECT 10 9 11 14 95 CONECT 11 10 12 96 97 CONECT 12 11 13 98 99 CONECT 13 12 100 101 CONECT 14 10 15 16 CONECT 15 14 CONECT 16 14 17 102 CONECT 17 16 18 78 103 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 104 CONECT 21 20 22 25 105 CONECT 22 21 23 106 107 CONECT 23 22 24 108 109 CONECT 24 23 110 111 CONECT 25 21 26 27 CONECT 26 25 CONECT 27 25 28 112 CONECT 28 27 29 76 113 CONECT 29 28 30 114 115 CONECT 30 29 31 116 117 CONECT 31 30 32 118 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 38 119 CONECT 35 34 36 37 120 CONECT 36 35 121 122 123 CONECT 37 35 124 CONECT 38 34 39 125 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 45 126 CONECT 42 41 43 127 128 CONECT 43 42 44 129 130 CONECT 44 43 131 132 CONECT 45 41 46 133 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 52 134 CONECT 49 48 50 135 136 CONECT 50 49 51 137 138 CONECT 51 50 139 140 CONECT 52 48 53 141 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 60 142 CONECT 56 55 57 143 144 CONECT 57 56 58 59 145 CONECT 58 57 146 147 148 CONECT 59 57 149 150 151 CONECT 60 55 61 152 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 68 153 CONECT 64 63 65 154 155 CONECT 65 64 66 67 156 CONECT 66 65 157 158 159 CONECT 67 65 160 161 162 CONECT 68 63 69 163 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 75 164 CONECT 72 71 73 165 166 CONECT 73 72 74 167 168 CONECT 74 73 169 170 CONECT 75 71 76 171 CONECT 76 75 77 28 CONECT 77 76 CONECT 78 17 79 80 172 CONECT 79 78 173 174 175 CONECT 80 78 176 CONECT 81 1 CONECT 82 1 CONECT 83 1 CONECT 84 2 CONECT 85 2 CONECT 86 3 CONECT 87 3 CONECT 88 4 CONECT 89 4 CONECT 90 5 CONECT 91 5 CONECT 92 6 CONECT 93 6 CONECT 94 9 CONECT 95 10 CONECT 96 11 CONECT 97 11 CONECT 98 12 CONECT 99 12 CONECT 100 13 CONECT 101 13 CONECT 102 16 CONECT 103 17 CONECT 104 20 CONECT 105 21 CONECT 106 22 CONECT 107 22 CONECT 108 23 CONECT 109 23 CONECT 110 24 CONECT 111 24 CONECT 112 27 CONECT 113 28 CONECT 114 29 CONECT 115 29 CONECT 116 30 CONECT 117 30 CONECT 118 31 CONECT 119 34 CONECT 120 35 CONECT 121 36 CONECT 122 36 CONECT 123 36 CONECT 124 37 CONECT 125 38 CONECT 126 41 CONECT 127 42 CONECT 128 42 CONECT 129 43 CONECT 130 43 CONECT 131 44 CONECT 132 44 CONECT 133 45 CONECT 134 48 CONECT 135 49 CONECT 136 49 CONECT 137 50 CONECT 138 50 CONECT 139 51 CONECT 140 51 CONECT 141 52 CONECT 142 55 CONECT 143 56 CONECT 144 56 CONECT 145 57 CONECT 146 58 CONECT 147 58 CONECT 148 58 CONECT 149 59 CONECT 150 59 CONECT 151 59 CONECT 152 60 CONECT 153 63 CONECT 154 64 CONECT 155 64 CONECT 156 65 CONECT 157 66 CONECT 158 66 CONECT 159 66 CONECT 160 67 CONECT 161 67 CONECT 162 67 CONECT 163 68 CONECT 164 71 CONECT 165 72 CONECT 166 72 CONECT 167 73 CONECT 168 73 CONECT 169 74 CONECT 170 74 CONECT 171 75 CONECT 172 78 CONECT 173 79 CONECT 174 79 CONECT 175 79 CONECT 176 80 MASTER 0 0 0 0 0 0 0 0 176 0 352 0 END SMILES for NP0003849 (Polymyxin E4)[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])([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])(C([H])([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 NP0003849 (Polymyxin E4)InChI=1S/C51H96N16O13/c1-8-9-10-11-12-39(70)58-31(13-19-52)46(75)67-41(30(7)69)51(80)63-34(16-22-55)43(72)62-36-18-24-57-50(79)40(29(6)68)66-47(76)35(17-23-56)60-42(71)32(14-20-53)61-48(77)37(25-27(2)3)65-49(78)38(26-28(4)5)64-44(73)33(15-21-54)59-45(36)74/h27-38,40-41,68-69H,8-26,52-56H2,1-7H3,(H,57,79)(H,58,70)(H,59,74)(H,60,71)(H,61,77)(H,62,72)(H,63,80)(H,64,73)(H,65,78)(H,66,76)(H,67,75)/t29-,30-,31-,32-,33-,34+,35+,36+,37-,38+,40+,41+/m0/s1 3D Structure for NP0003849 (Polymyxin E4) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C51H96N16O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1141.4280 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1140.73428 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(1S)-3-amino-1-{[(1R,2S)-1-{[(1R)-3-amino-1-{[(3R,6R,9S,12S,15R,18S,21R)-6,9,18-tris(2-aminoethyl)-3-[(1S)-1-hydroxyethyl]-12,15-bis(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]heptanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(1S)-3-amino-1-{[(1R,2S)-1-{[(1R)-3-amino-1-{[(3R,6R,9S,12S,15R,18S,21R)-6,9,18-tris(2-aminoethyl)-3-[(1S)-1-hydroxyethyl]-12,15-bis(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]heptanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCN)NC1=O)C(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H96N16O13/c1-8-9-10-11-12-39(70)58-31(13-19-52)46(75)67-41(30(7)69)51(80)63-34(16-22-55)43(72)62-36-18-24-57-50(79)40(29(6)68)66-47(76)35(17-23-56)60-42(71)32(14-20-53)61-48(77)37(25-27(2)3)65-49(78)38(26-28(4)5)64-44(73)33(15-21-54)59-45(36)74/h27-38,40-41,68-69H,8-26,52-56H2,1-7H3,(H,57,79)(H,58,70)(H,59,74)(H,60,71)(H,61,77)(H,62,72)(H,63,80)(H,64,73)(H,65,78)(H,66,76)(H,67,75) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IGZOTOYZJGHBOQ-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA006001 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444037 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 76383776 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
