Showing NP-Card for Polymyxin-P1 (NP0021386)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:38:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:36:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021386 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Polymyxin-P1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Polymyxin-P1 is found in Bacillus. Based on a literature review very few articles have been published on Polymyxin-P1. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021386 (Polymyxin-P1)
Mrv1652307042107593D
178179 0 0 0 0 999 V2000
14.9928 -0.0428 -2.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4944 -1.3048 -2.0044 C 0 0 2 0 0 0 0 0 0 0 0 0
15.7516 -0.9718 -0.5415 C 0 0 2 0 0 0 0 0 0 0 0 0
16.2667 -2.1571 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6522 -0.2149 0.0756 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3091 -0.8006 0.1914 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1898 -1.9164 1.1677 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7948 -2.5346 1.2802 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7440 -1.5611 1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6808 -0.6542 0.3825 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7462 -1.2860 2.3336 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8162 -0.1450 2.0376 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2612 0.9288 3.0261 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4702 2.1728 2.8693 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6338 2.7326 1.5321 N 0 0 2 0 0 0 0 0 0 0 0 0
7.4006 -0.5401 2.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1069 -0.9730 3.3516 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5176 -0.4024 1.1566 N 0 0 1 0 0 0 0 0 0 0 0 0
5.6962 -0.2777 0.1456 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4937 0.6383 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3645 1.5398 0.9184 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5304 0.3610 -0.9009 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3228 1.0329 -1.2054 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3634 1.5419 -2.6750 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4907 0.3262 -3.5874 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4988 0.6787 -4.9940 N 0 0 1 0 0 0 0 0 0 0 0 0
1.1466 0.0456 -1.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3930 -1.1103 -0.9196 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1237 0.5583 -1.3952 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4065 -0.0142 -1.4729 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7289 -1.1721 -0.5896 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5554 -1.0735 0.8629 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5052 -1.6549 1.7357 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5959 -2.5341 1.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6154 -2.3985 2.3751 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6398 -3.6074 0.5624 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6112 -4.9846 1.1660 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7474 -5.4449 1.9673 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2635 -5.8621 0.1174 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5710 -3.4189 -0.5110 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8343 -2.8946 -0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8353 -1.7143 -1.2897 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2100 -3.3316 -0.4089 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5315 -4.7373 -0.8868 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9091 -5.1962 -0.6223 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3257 -5.2622 0.7404 N 0 0 1 0 0 0 0 0 0 0 0 0
-7.6730 -3.0615 0.9155 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9254 -2.4263 1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4418 -2.6332 2.4156 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7026 -1.5377 0.3943 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1572 -2.0614 0.4644 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0529 -1.2105 -0.3812 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.6036 -1.2344 -1.7712 N 0 0 2 0 0 0 0 0 0 0 0 0
-9.7740 -0.2427 1.0710 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3319 0.9832 0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1389 1.9452 0.4517 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9321 1.2223 0.0185 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9799 2.3871 -0.9066 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0168 2.1155 -1.9916 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7629 2.5620 -1.5399 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0210 1.2540 1.1112 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6862 1.5420 1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9282 0.4914 1.5665 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8786 2.7695 1.2161 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3757 3.8918 2.0852 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7025 4.4040 1.8237 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7961 3.8751 2.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0652 4.3296 2.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3219 5.3599 1.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2348 5.9216 0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9606 5.4523 0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4766 2.4527 1.5955 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3150 2.7803 0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2308 2.6431 1.6496 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0873 3.2421 -0.4227 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4906 4.6529 -0.7730 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8093 5.7396 -0.0474 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8989 5.8263 1.3554 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.5129 2.3497 -1.4680 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5077 0.9614 -1.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6570 0.3943 -1.7562 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4095 -0.0519 -1.2274 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2379 -1.2818 -1.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1856 1.0988 -1.1687 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7824 -0.2497 -3.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8001 0.7442 -2.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0964 0.2924 -2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4752 -1.5197 -2.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7870 -2.1411 -2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6230 -0.2247 -0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9512 -3.1300 -0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1331 -2.0884 1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3956 -2.1660 0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9611 0.0145 1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5785 0.8313 -0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7858 -1.0131 -0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6792 0.0559 0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4827 -1.5906 2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9029 -2.7381 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7821 -3.2662 2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6774 -3.1577 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5908 -1.8071 3.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9825 0.2262 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2334 0.5584 4.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3276 1.1158 2.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7783 2.9196 3.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3817 1.9479 3.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6420 2.6810 1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3403 3.7211 1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4912 -0.7624 1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1394 -1.3063 -0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7984 -0.5124 -1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1035 1.8407 -0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2997 2.0978 -2.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5203 2.1681 -2.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3558 -0.3132 -3.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5389 -0.2787 -3.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2097 1.4649 -5.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9587 -0.1382 -5.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1289 1.6273 -1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3224 -0.5842 -2.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8429 -1.3943 -0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2396 -2.1312 -1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5002 -1.4154 1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4692 0.0430 1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3681 -1.3572 2.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5580 -3.5679 0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7122 -5.0694 1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7558 -5.2268 1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5996 -5.1969 3.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6963 -6.5915 1.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7886 -5.5848 -0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1234 -3.7816 -1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9470 -2.7043 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8101 -5.4218 -0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3482 -4.8557 -1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6474 -4.6458 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9749 -6.2606 -1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3382 -5.5657 0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7190 -5.9618 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1017 -3.3106 1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3961 -1.4765 -0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1947 -3.1023 0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5206 -2.0040 1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0517 -1.6524 -0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1503 -0.1773 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0376 -2.0850 -1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1633 -0.3398 -2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1960 -0.2692 2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7655 0.3255 -0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3473 3.3101 -0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9895 2.5845 -1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1823 1.0384 -2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6973 2.5784 -2.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9178 2.7792 -2.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5152 0.9554 2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8793 3.1454 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6505 4.7643 1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2307 3.6702 3.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6307 3.0458 3.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8754 3.8300 2.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3315 5.6958 1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4312 6.7513 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1042 5.8803 0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4236 1.9015 2.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9433 3.3287 -0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5936 4.7829 -0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1375 4.7426 -1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1549 6.7114 -0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6913 5.7525 -0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4025 5.0429 1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3834 6.7100 1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9195 2.8576 -2.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6488 0.0321 -2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9087 -1.8386 -2.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3180 -1.0363 -1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2011 -1.9451 -0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7351 1.1213 -2.0159 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
3 5 1 0 0 0 0
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6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
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12 13 1 0 0 0 0
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14 15 1 0 0 0 0
12 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
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20 22 1 0 0 0 0
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1 87 1 0 0 0 0
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2 89 1 0 0 0 0
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7 99 1 0 0 0 0
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11102 1 0 0 0 0
12103 1 6 0 0 0
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14106 1 0 0 0 0
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15108 1 0 0 0 0
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18110 1 0 0 0 0
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22112 1 0 0 0 0
23113 1 1 0 0 0
24114 1 0 0 0 0
24115 1 0 0 0 0
25116 1 0 0 0 0
25117 1 0 0 0 0
26118 1 0 0 0 0
26119 1 0 0 0 0
29120 1 0 0 0 0
30121 1 6 0 0 0
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31123 1 0 0 0 0
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32125 1 0 0 0 0
33126 1 0 0 0 0
36127 1 6 0 0 0
37128 1 1 0 0 0
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39132 1 0 0 0 0
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43134 1 6 0 0 0
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84178 1 0 0 0 0
M END
3D MOL for NP0021386 (Polymyxin-P1)
RDKit 3D
178179 0 0 0 0 0 0 0 0999 V2000
14.9928 -0.0428 -2.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4944 -1.3048 -2.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7516 -0.9718 -0.5415 C 0 0 2 0 0 0 0 0 0 0 0 0
16.2667 -2.1571 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6522 -0.2149 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3091 -0.8006 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1898 -1.9164 1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7948 -2.5346 1.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7440 -1.5611 1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6808 -0.6542 0.3825 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7462 -1.2860 2.3336 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8162 -0.1450 2.0376 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2612 0.9288 3.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4702 2.1728 2.8693 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6338 2.7326 1.5321 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4006 -0.5401 2.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1069 -0.9730 3.3516 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5176 -0.4024 1.1566 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6962 -0.2777 0.1456 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4937 0.6383 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3645 1.5398 0.9184 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5304 0.3610 -0.9009 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3228 1.0329 -1.2054 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3634 1.5419 -2.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4907 0.3262 -3.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4988 0.6787 -4.9940 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1466 0.0456 -1.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3930 -1.1103 -0.9196 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1237 0.5583 -1.3952 N 0 0 0 0 0 0 0 0 0 0 0 0
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83176 1 0
83177 1 0
84178 1 0
M END
3D SDF for NP0021386 (Polymyxin-P1)
Mrv1652307042107593D
178179 0 0 0 0 999 V2000
14.9928 -0.0428 -2.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4944 -1.3048 -2.0044 C 0 0 2 0 0 0 0 0 0 0 0 0
15.7516 -0.9718 -0.5415 C 0 0 2 0 0 0 0 0 0 0 0 0
16.2667 -2.1571 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6522 -0.2149 0.0756 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3091 -0.8006 0.1914 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1898 -1.9164 1.1677 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7948 -2.5346 1.2802 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7440 -1.5611 1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6808 -0.6542 0.3825 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7462 -1.2860 2.3336 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8162 -0.1450 2.0376 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2612 0.9288 3.0261 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4702 2.1728 2.8693 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6338 2.7326 1.5321 N 0 0 2 0 0 0 0 0 0 0 0 0
7.4006 -0.5401 2.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1069 -0.9730 3.3516 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5176 -0.4024 1.1566 N 0 0 1 0 0 0 0 0 0 0 0 0
5.6962 -0.2777 0.1456 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4937 0.6383 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3645 1.5398 0.9184 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5304 0.3610 -0.9009 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3228 1.0329 -1.2054 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3634 1.5419 -2.6750 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4907 0.3262 -3.5874 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4988 0.6787 -4.9940 N 0 0 1 0 0 0 0 0 0 0 0 0
1.1466 0.0456 -1.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3930 -1.1103 -0.9196 O 0 0 0 0 0 0 0 0 0 0 0 0
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-9.3257 -5.2622 0.7404 N 0 0 1 0 0 0 0 0 0 0 0 0
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-8.9254 -2.4263 1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.9606 5.4523 0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4766 2.4527 1.5955 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3150 2.7803 0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.4095 -0.0519 -1.2274 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2379 -1.2818 -1.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1856 1.0988 -1.1687 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7824 -0.2497 -3.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8001 0.7442 -2.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0964 0.2924 -2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4752 -1.5197 -2.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7870 -2.1411 -2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6230 -0.2247 -0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9512 -3.1300 -0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1331 -2.0884 1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3956 -2.1660 0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9611 0.0145 1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5785 0.8313 -0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7858 -1.0131 -0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6792 0.0559 0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4827 -1.5906 2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9029 -2.7381 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7821 -3.2662 2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6774 -3.1577 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5908 -1.8071 3.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9825 0.2262 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2334 0.5584 4.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3276 1.1158 2.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7783 2.9196 3.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3817 1.9479 3.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6420 2.6810 1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3403 3.7211 1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4912 -0.7624 1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1394 -1.3063 -0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7984 -0.5124 -1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1035 1.8407 -0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2997 2.0978 -2.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5203 2.1681 -2.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3558 -0.3132 -3.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5389 -0.2787 -3.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2097 1.4649 -5.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9587 -0.1382 -5.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1289 1.6273 -1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3224 -0.5842 -2.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8429 -1.3943 -0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2396 -2.1312 -1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5002 -1.4154 1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4692 0.0430 1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3681 -1.3572 2.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5580 -3.5679 0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7122 -5.0694 1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7558 -5.2268 1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5996 -5.1969 3.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6963 -6.5915 1.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7886 -5.5848 -0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1234 -3.7816 -1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9470 -2.7043 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8101 -5.4218 -0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3482 -4.8557 -1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6474 -4.6458 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9749 -6.2606 -1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3382 -5.5657 0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7190 -5.9618 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1017 -3.3106 1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3961 -1.4765 -0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1947 -3.1023 0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5206 -2.0040 1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0517 -1.6524 -0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1503 -0.1773 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0376 -2.0850 -1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1633 -0.3398 -2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1960 -0.2692 2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7655 0.3255 -0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3473 3.3101 -0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9895 2.5845 -1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1823 1.0384 -2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6973 2.5784 -2.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9178 2.7792 -2.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5152 0.9554 2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8793 3.1454 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6505 4.7643 1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2307 3.6702 3.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6307 3.0458 3.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8754 3.8300 2.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3315 5.6958 1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4312 6.7513 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1042 5.8803 0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4236 1.9015 2.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9433 3.3287 -0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5936 4.7829 -0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1375 4.7426 -1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1549 6.7114 -0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6913 5.7525 -0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4025 5.0429 1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3834 6.7100 1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9195 2.8576 -2.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6488 0.0321 -2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9087 -1.8386 -2.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3180 -1.0363 -1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2011 -1.9451 -0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7351 1.1213 -2.0159 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
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
12 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 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 1 0 0 0 0
25 26 1 0 0 0 0
23 27 1 0 0 0 0
27 28 2 0 0 0 0
27 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 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
36 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
43 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
50 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
57 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
64 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
75 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
19 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
80 30 1 0 0 0 0
71 66 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
2 88 1 0 0 0 0
2 89 1 0 0 0 0
3 90 1 6 0 0 0
4 91 1 0 0 0 0
4 92 1 0 0 0 0
4 93 1 0 0 0 0
5 94 1 0 0 0 0
5 95 1 0 0 0 0
6 96 1 0 0 0 0
6 97 1 0 0 0 0
7 98 1 0 0 0 0
7 99 1 0 0 0 0
8100 1 0 0 0 0
8101 1 0 0 0 0
11102 1 0 0 0 0
12103 1 6 0 0 0
13104 1 0 0 0 0
13105 1 0 0 0 0
14106 1 0 0 0 0
14107 1 0 0 0 0
15108 1 0 0 0 0
15109 1 0 0 0 0
18110 1 0 0 0 0
19111 1 6 0 0 0
22112 1 0 0 0 0
23113 1 1 0 0 0
24114 1 0 0 0 0
24115 1 0 0 0 0
25116 1 0 0 0 0
25117 1 0 0 0 0
26118 1 0 0 0 0
26119 1 0 0 0 0
29120 1 0 0 0 0
30121 1 6 0 0 0
31122 1 0 0 0 0
31123 1 0 0 0 0
32124 1 0 0 0 0
32125 1 0 0 0 0
33126 1 0 0 0 0
36127 1 6 0 0 0
37128 1 1 0 0 0
38129 1 0 0 0 0
38130 1 0 0 0 0
38131 1 0 0 0 0
39132 1 0 0 0 0
40133 1 0 0 0 0
43134 1 6 0 0 0
44135 1 0 0 0 0
44136 1 0 0 0 0
45137 1 0 0 0 0
45138 1 0 0 0 0
46139 1 0 0 0 0
46140 1 0 0 0 0
47141 1 0 0 0 0
50142 1 6 0 0 0
51143 1 0 0 0 0
51144 1 0 0 0 0
52145 1 0 0 0 0
52146 1 0 0 0 0
53147 1 0 0 0 0
53148 1 0 0 0 0
54149 1 0 0 0 0
57150 1 6 0 0 0
58151 1 1 0 0 0
59152 1 0 0 0 0
59153 1 0 0 0 0
59154 1 0 0 0 0
60155 1 0 0 0 0
61156 1 0 0 0 0
64157 1 6 0 0 0
65158 1 0 0 0 0
65159 1 0 0 0 0
67160 1 0 0 0 0
68161 1 0 0 0 0
69162 1 0 0 0 0
70163 1 0 0 0 0
71164 1 0 0 0 0
72165 1 0 0 0 0
75166 1 1 0 0 0
76167 1 0 0 0 0
76168 1 0 0 0 0
77169 1 0 0 0 0
77170 1 0 0 0 0
78171 1 0 0 0 0
78172 1 0 0 0 0
79173 1 0 0 0 0
82174 1 6 0 0 0
83175 1 0 0 0 0
83176 1 0 0 0 0
83177 1 0 0 0 0
84178 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021386
> <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])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])(O[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H94N16O14/c1-6-29(2)12-10-11-15-41(74)61-34(16-22-55)49(79)69-43(31(4)72)53(83)66-37(19-25-58)46(76)64-39-21-27-60-52(82)42(30(3)71)68-50(80)38(20-26-59)63-45(75)36(18-24-57)65-54(84)44(32(5)73)70-51(81)40(28-33-13-8-7-9-14-33)67-47(77)35(17-23-56)62-48(39)78/h7-9,13-14,29-32,34-40,42-44,71-73H,6,10-12,15-28,55-59H2,1-5H3,(H,60,82)(H,61,74)(H,62,78)(H,63,75)(H,64,76)(H,65,84)(H,66,83)(H,67,77)(H,68,80)(H,69,79)(H,70,81)/t29-,30+,31-,32-,34+,35-,36+,37-,38+,39-,40+,42+,43+,44+/m0/s1
> <INCHI_KEY>
YKYJELXCEPRFPA-ZIEZDPLUSA-N
> <FORMULA>
C54H94N16O14
> <MOLECULAR_WEIGHT>
1191.444
> <EXACT_MASS>
1190.713541771
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
178
> <JCHEM_AVERAGE_POLARIZABILITY>
126.7279556069371
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(6S)-N-[(1R)-3-amino-1-{[(1R,2S)-1-{[(1S)-3-amino-1-{[(3R,6R,9R,12R,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-[(1S)-1-hydroxyethyl]-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-methyloctanamide
> <ALOGPS_LOGP>
-1.43
> <JCHEM_LOGP>
-9.133615706333332
> <ALOGPS_LOGS>
-3.74
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
5
> <JCHEM_PKA>
11.96626803632965
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.50376113584613
> <JCHEM_PKA_STRONGEST_BASIC>
10.22795587336622
> <JCHEM_POLAR_SURFACE_AREA>
510.8899999999998
> <JCHEM_REFRACTIVITY>
305.5044000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.18e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(6S)-N-[(1R)-3-amino-1-{[(1R,2S)-1-{[(1S)-3-amino-1-{[(3R,6R,9R,12R,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-[(1S)-1-hydroxyethyl]-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-methyloctanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021386 (Polymyxin-P1)
RDKit 3D
178179 0 0 0 0 0 0 0 0999 V2000
14.9928 -0.0428 -2.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4944 -1.3048 -2.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7516 -0.9718 -0.5415 C 0 0 2 0 0 0 0 0 0 0 0 0
16.2667 -2.1571 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6522 -0.2149 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3091 -0.8006 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1898 -1.9164 1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7948 -2.5346 1.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7440 -1.5611 1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6808 -0.6542 0.3825 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7462 -1.2860 2.3336 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8162 -0.1450 2.0376 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2612 0.9288 3.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4702 2.1728 2.8693 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6338 2.7326 1.5321 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4006 -0.5401 2.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1069 -0.9730 3.3516 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5176 -0.4024 1.1566 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6962 -0.2777 0.1456 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4937 0.6383 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3645 1.5398 0.9184 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5304 0.3610 -0.9009 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3228 1.0329 -1.2054 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3634 1.5419 -2.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4907 0.3262 -3.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4988 0.6787 -4.9940 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1466 0.0456 -1.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3930 -1.1103 -0.9196 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1237 0.5583 -1.3952 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4065 -0.0142 -1.4729 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7289 -1.1721 -0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5554 -1.0735 0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5052 -1.6549 1.7357 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5959 -2.5341 1.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6154 -2.3985 2.3751 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6398 -3.6074 0.5624 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6112 -4.9846 1.1660 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7474 -5.4449 1.9673 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2635 -5.8621 0.1174 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5710 -3.4189 -0.5110 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8343 -2.8946 -0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8353 -1.7143 -1.2897 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2100 -3.3316 -0.4089 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5315 -4.7373 -0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9091 -5.1962 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3257 -5.2622 0.7404 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6730 -3.0615 0.9155 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9254 -2.4263 1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4418 -2.6332 2.4156 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7026 -1.5377 0.3943 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1572 -2.0614 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0529 -1.2105 -0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6036 -1.2344 -1.7712 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.7740 -0.2427 1.0710 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3319 0.9832 0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1389 1.9452 0.4517 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9321 1.2223 0.0185 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9799 2.3871 -0.9066 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0168 2.1155 -1.9916 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7629 2.5620 -1.5399 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0210 1.2540 1.1112 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6862 1.5420 1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9282 0.4914 1.5665 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8786 2.7695 1.2161 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3757 3.8918 2.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7025 4.4040 1.8237 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7961 3.8751 2.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0652 4.3296 2.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3219 5.3599 1.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2348 5.9216 0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9606 5.4523 0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4766 2.4527 1.5955 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3150 2.7803 0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2308 2.6431 1.6496 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0873 3.2421 -0.4227 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4906 4.6529 -0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8093 5.7396 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8989 5.8263 1.3554 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5129 2.3497 -1.4680 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5077 0.9614 -1.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6570 0.3943 -1.7562 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4095 -0.0519 -1.2274 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2379 -1.2818 -1.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1856 1.0988 -1.1687 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0021386 (Polymyxin-P1)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 14.993 -0.043 -2.706 0.00 0.00 C+0 HETATM 2 C UNK 0 15.494 -1.305 -2.004 0.00 0.00 C+0 HETATM 3 C UNK 0 15.752 -0.972 -0.542 0.00 0.00 C+0 HETATM 4 C UNK 0 16.267 -2.157 0.205 0.00 0.00 C+0 HETATM 5 C UNK 0 14.652 -0.215 0.076 0.00 0.00 C+0 HETATM 6 C UNK 0 13.309 -0.801 0.191 0.00 0.00 C+0 HETATM 7 C UNK 0 13.190 -1.916 1.168 0.00 0.00 C+0 HETATM 8 C UNK 0 11.795 -2.535 1.280 0.00 0.00 C+0 HETATM 9 C UNK 0 10.744 -1.561 1.407 0.00 0.00 C+0 HETATM 10 O UNK 0 10.681 -0.654 0.383 0.00 0.00 O+0 HETATM 11 N UNK 0 9.746 -1.286 2.334 0.00 0.00 N+0 HETATM 12 C UNK 0 8.816 -0.145 2.038 0.00 0.00 C+0 HETATM 13 C UNK 0 9.261 0.929 3.026 0.00 0.00 C+0 HETATM 14 C UNK 0 8.470 2.173 2.869 0.00 0.00 C+0 HETATM 15 N UNK 0 8.634 2.733 1.532 0.00 0.00 N+0 HETATM 16 C UNK 0 7.401 -0.540 2.254 0.00 0.00 C+0 HETATM 17 O UNK 0 7.107 -0.973 3.352 0.00 0.00 O+0 HETATM 18 N UNK 0 6.518 -0.402 1.157 0.00 0.00 N+0 HETATM 19 C UNK 0 5.696 -0.278 0.146 0.00 0.00 C+0 HETATM 20 C UNK 0 4.494 0.638 0.120 0.00 0.00 C+0 HETATM 21 O UNK 0 4.364 1.540 0.918 0.00 0.00 O+0 HETATM 22 N UNK 0 3.530 0.361 -0.901 0.00 0.00 N+0 HETATM 23 C UNK 0 2.323 1.033 -1.205 0.00 0.00 C+0 HETATM 24 C UNK 0 2.363 1.542 -2.675 0.00 0.00 C+0 HETATM 25 C UNK 0 2.491 0.326 -3.587 0.00 0.00 C+0 HETATM 26 N UNK 0 2.499 0.679 -4.994 0.00 0.00 N+0 HETATM 27 C UNK 0 1.147 0.046 -1.157 0.00 0.00 C+0 HETATM 28 O UNK 0 1.393 -1.110 -0.920 0.00 0.00 O+0 HETATM 29 N UNK 0 -0.124 0.558 -1.395 0.00 0.00 N+0 HETATM 30 C UNK 0 -1.407 -0.014 -1.473 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.729 -1.172 -0.590 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.555 -1.073 0.863 0.00 0.00 C+0 HETATM 33 N UNK 0 -2.505 -1.655 1.736 0.00 0.00 N+0 HETATM 34 C UNK 0 -3.596 -2.534 1.581 0.00 0.00 C+0 HETATM 35 O UNK 0 -4.615 -2.398 2.375 0.00 0.00 O+0 HETATM 36 C UNK 0 -3.640 -3.607 0.562 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.611 -4.985 1.166 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.747 -5.445 1.967 0.00 0.00 C+0 HETATM 39 O UNK 0 -3.264 -5.862 0.117 0.00 0.00 O+0 HETATM 40 N UNK 0 -4.571 -3.419 -0.511 0.00 0.00 N+0 HETATM 41 C UNK 0 -5.834 -2.895 -0.700 0.00 0.00 C+0 HETATM 42 O UNK 0 -5.835 -1.714 -1.290 0.00 0.00 O+0 HETATM 43 C UNK 0 -7.210 -3.332 -0.409 0.00 0.00 C+0 HETATM 44 C UNK 0 -7.532 -4.737 -0.887 0.00 0.00 C+0 HETATM 45 C UNK 0 -8.909 -5.196 -0.622 0.00 0.00 C+0 HETATM 46 N UNK 0 -9.326 -5.262 0.740 0.00 0.00 N+0 HETATM 47 N UNK 0 -7.673 -3.062 0.916 0.00 0.00 N+0 HETATM 48 C UNK 0 -8.925 -2.426 1.258 0.00 0.00 C+0 HETATM 49 O UNK 0 -9.442 -2.633 2.416 0.00 0.00 O+0 HETATM 50 C UNK 0 -9.703 -1.538 0.394 0.00 0.00 C+0 HETATM 51 C UNK 0 -11.157 -2.061 0.464 0.00 0.00 C+0 HETATM 52 C UNK 0 -12.053 -1.210 -0.381 0.00 0.00 C+0 HETATM 53 N UNK 0 -11.604 -1.234 -1.771 0.00 0.00 N+0 HETATM 54 N UNK 0 -9.774 -0.243 1.071 0.00 0.00 N+0 HETATM 55 C UNK 0 -9.332 0.983 0.527 0.00 0.00 C+0 HETATM 56 O UNK 0 -10.139 1.945 0.452 0.00 0.00 O+0 HETATM 57 C UNK 0 -7.932 1.222 0.019 0.00 0.00 C+0 HETATM 58 C UNK 0 -7.980 2.387 -0.907 0.00 0.00 C+0 HETATM 59 C UNK 0 -9.017 2.115 -1.992 0.00 0.00 C+0 HETATM 60 O UNK 0 -6.763 2.562 -1.540 0.00 0.00 O+0 HETATM 61 N UNK 0 -7.021 1.254 1.111 0.00 0.00 N+0 HETATM 62 C UNK 0 -5.686 1.542 1.278 0.00 0.00 C+0 HETATM 63 O UNK 0 -4.928 0.491 1.567 0.00 0.00 O+0 HETATM 64 C UNK 0 -4.879 2.769 1.216 0.00 0.00 C+0 HETATM 65 C UNK 0 -5.376 3.892 2.085 0.00 0.00 C+0 HETATM 66 C UNK 0 -6.702 4.404 1.824 0.00 0.00 C+0 HETATM 67 C UNK 0 -7.796 3.875 2.470 0.00 0.00 C+0 HETATM 68 C UNK 0 -9.065 4.330 2.289 0.00 0.00 C+0 HETATM 69 C UNK 0 -9.322 5.360 1.429 0.00 0.00 C+0 HETATM 70 C UNK 0 -8.235 5.922 0.757 0.00 0.00 C+0 HETATM 71 C UNK 0 -6.961 5.452 0.950 0.00 0.00 C+0 HETATM 72 N UNK 0 -3.477 2.453 1.595 0.00 0.00 N+0 HETATM 73 C UNK 0 -2.315 2.780 0.933 0.00 0.00 C+0 HETATM 74 O UNK 0 -1.231 2.643 1.650 0.00 0.00 O+0 HETATM 75 C UNK 0 -2.087 3.242 -0.423 0.00 0.00 C+0 HETATM 76 C UNK 0 -2.491 4.653 -0.773 0.00 0.00 C+0 HETATM 77 C UNK 0 -1.809 5.740 -0.047 0.00 0.00 C+0 HETATM 78 N UNK 0 -1.899 5.826 1.355 0.00 0.00 N+0 HETATM 79 N UNK 0 -2.513 2.350 -1.468 0.00 0.00 N+0 HETATM 80 C UNK 0 -2.508 0.961 -1.560 0.00 0.00 C+0 HETATM 81 O UNK 0 -3.657 0.394 -1.756 0.00 0.00 O+0 HETATM 82 C UNK 0 6.410 -0.052 -1.227 0.00 0.00 C+0 HETATM 83 C UNK 0 7.238 -1.282 -1.490 0.00 0.00 C+0 HETATM 84 O UNK 0 7.186 1.099 -1.169 0.00 0.00 O+0 HETATM 85 H UNK 0 14.782 -0.250 -3.780 0.00 0.00 H+0 HETATM 86 H UNK 0 15.800 0.744 -2.664 0.00 0.00 H+0 HETATM 87 H UNK 0 14.096 0.292 -2.159 0.00 0.00 H+0 HETATM 88 H UNK 0 16.475 -1.520 -2.458 0.00 0.00 H+0 HETATM 89 H UNK 0 14.787 -2.141 -2.147 0.00 0.00 H+0 HETATM 90 H UNK 0 16.623 -0.225 -0.618 0.00 0.00 H+0 HETATM 91 H UNK 0 15.951 -3.130 -0.226 0.00 0.00 H+0 HETATM 92 H UNK 0 16.133 -2.088 1.281 0.00 0.00 H+0 HETATM 93 H UNK 0 17.396 -2.166 0.066 0.00 0.00 H+0 HETATM 94 H UNK 0 14.961 0.015 1.193 0.00 0.00 H+0 HETATM 95 H UNK 0 14.579 0.831 -0.351 0.00 0.00 H+0 HETATM 96 H UNK 0 12.786 -1.013 -0.767 0.00 0.00 H+0 HETATM 97 H UNK 0 12.679 0.056 0.649 0.00 0.00 H+0 HETATM 98 H UNK 0 13.483 -1.591 2.191 0.00 0.00 H+0 HETATM 99 H UNK 0 13.903 -2.738 0.851 0.00 0.00 H+0 HETATM 100 H UNK 0 11.782 -3.266 2.091 0.00 0.00 H+0 HETATM 101 H UNK 0 11.677 -3.158 0.340 0.00 0.00 H+0 HETATM 102 H UNK 0 9.591 -1.807 3.192 0.00 0.00 H+0 HETATM 103 H UNK 0 8.982 0.226 1.053 0.00 0.00 H+0 HETATM 104 H UNK 0 9.233 0.558 4.081 0.00 0.00 H+0 HETATM 105 H UNK 0 10.328 1.116 2.780 0.00 0.00 H+0 HETATM 106 H UNK 0 8.778 2.920 3.617 0.00 0.00 H+0 HETATM 107 H UNK 0 7.382 1.948 3.047 0.00 0.00 H+0 HETATM 108 H UNK 0 9.642 2.681 1.220 0.00 0.00 H+0 HETATM 109 H UNK 0 8.340 3.721 1.463 0.00 0.00 H+0 HETATM 110 H UNK 0 5.491 -0.762 1.987 0.00 0.00 H+0 HETATM 111 H UNK 0 5.139 -1.306 -0.059 0.00 0.00 H+0 HETATM 112 H UNK 0 3.798 -0.512 -1.493 0.00 0.00 H+0 HETATM 113 H UNK 0 2.103 1.841 -0.543 0.00 0.00 H+0 HETATM 114 H UNK 0 3.300 2.098 -2.767 0.00 0.00 H+0 HETATM 115 H UNK 0 1.520 2.168 -2.904 0.00 0.00 H+0 HETATM 116 H UNK 0 3.356 -0.313 -3.382 0.00 0.00 H+0 HETATM 117 H UNK 0 1.539 -0.279 -3.421 0.00 0.00 H+0 HETATM 118 H UNK 0 3.210 1.465 -5.096 0.00 0.00 H+0 HETATM 119 H UNK 0 2.959 -0.138 -5.501 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.129 1.627 -1.591 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.322 -0.584 -2.511 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.843 -1.394 -0.757 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.240 -2.131 -1.010 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.500 -1.415 1.102 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.469 0.043 1.110 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.368 -1.357 2.796 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.558 -3.568 0.129 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.712 -5.069 1.853 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.756 -5.227 1.652 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.600 -5.197 3.058 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.696 -6.591 1.990 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.789 -5.585 -0.664 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.123 -3.782 -1.474 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.947 -2.704 -1.061 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.810 -5.422 -0.405 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.348 -4.856 -1.980 0.00 0.00 H+0 HETATM 137 H UNK 0 -9.647 -4.646 -1.260 0.00 0.00 H+0 HETATM 138 H UNK 0 -8.975 -6.261 -1.020 0.00 0.00 H+0 HETATM 139 H UNK 0 -10.338 -5.566 0.740 0.00 0.00 H+0 HETATM 140 H UNK 0 -8.719 -5.962 1.242 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.102 -3.311 1.764 0.00 0.00 H+0 HETATM 142 H UNK 0 -9.396 -1.476 -0.635 0.00 0.00 H+0 HETATM 143 H UNK 0 -11.195 -3.102 0.105 0.00 0.00 H+0 HETATM 144 H UNK 0 -11.521 -2.004 1.514 0.00 0.00 H+0 HETATM 145 H UNK 0 -13.052 -1.652 -0.377 0.00 0.00 H+0 HETATM 146 H UNK 0 -12.150 -0.177 -0.004 0.00 0.00 H+0 HETATM 147 H UNK 0 -11.038 -2.085 -1.928 0.00 0.00 H+0 HETATM 148 H UNK 0 -11.163 -0.340 -2.009 0.00 0.00 H+0 HETATM 149 H UNK 0 -10.196 -0.269 2.051 0.00 0.00 H+0 HETATM 150 H UNK 0 -7.766 0.326 -0.648 0.00 0.00 H+0 HETATM 151 H UNK 0 -8.347 3.310 -0.406 0.00 0.00 H+0 HETATM 152 H UNK 0 -9.989 2.584 -1.772 0.00 0.00 H+0 HETATM 153 H UNK 0 -9.182 1.038 -2.123 0.00 0.00 H+0 HETATM 154 H UNK 0 -8.697 2.578 -2.957 0.00 0.00 H+0 HETATM 155 H UNK 0 -6.918 2.779 -2.480 0.00 0.00 H+0 HETATM 156 H UNK 0 -7.515 0.955 2.045 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.879 3.145 0.199 0.00 0.00 H+0 HETATM 158 H UNK 0 -4.651 4.764 1.902 0.00 0.00 H+0 HETATM 159 H UNK 0 -5.231 3.670 3.163 0.00 0.00 H+0 HETATM 160 H UNK 0 -7.631 3.046 3.176 0.00 0.00 H+0 HETATM 161 H UNK 0 -9.875 3.830 2.850 0.00 0.00 H+0 HETATM 162 H UNK 0 -10.332 5.696 1.297 0.00 0.00 H+0 HETATM 163 H UNK 0 -8.431 6.751 0.079 0.00 0.00 H+0 HETATM 164 H UNK 0 -6.104 5.880 0.434 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.424 1.902 2.502 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.943 3.329 -0.567 0.00 0.00 H+0 HETATM 167 H UNK 0 -3.594 4.783 -0.883 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.138 4.743 -1.854 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.155 6.711 -0.548 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.691 5.753 -0.276 0.00 0.00 H+0 HETATM 171 H UNK 0 -2.402 5.043 1.772 0.00 0.00 H+0 HETATM 172 H UNK 0 -2.383 6.710 1.604 0.00 0.00 H+0 HETATM 173 H UNK 0 -2.920 2.858 -2.324 0.00 0.00 H+0 HETATM 174 H UNK 0 5.649 0.032 -2.008 0.00 0.00 H+0 HETATM 175 H UNK 0 6.909 -1.839 -2.403 0.00 0.00 H+0 HETATM 176 H UNK 0 8.318 -1.036 -1.663 0.00 0.00 H+0 HETATM 177 H UNK 0 7.201 -1.945 -0.612 0.00 0.00 H+0 HETATM 178 H UNK 0 7.735 1.121 -2.016 0.00 0.00 H+0 CONECT 1 2 85 86 87 CONECT 2 1 3 88 89 CONECT 3 2 4 5 90 CONECT 4 3 91 92 93 CONECT 5 3 6 94 95 CONECT 6 5 7 96 97 CONECT 7 6 8 98 99 CONECT 8 7 9 100 101 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 102 CONECT 12 11 13 16 103 CONECT 13 12 14 104 105 CONECT 14 13 15 106 107 CONECT 15 14 108 109 CONECT 16 12 17 18 CONECT 17 16 CONECT 18 16 19 110 CONECT 19 18 20 82 111 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 112 CONECT 23 22 24 27 113 CONECT 24 23 25 114 115 CONECT 25 24 26 116 117 CONECT 26 25 118 119 CONECT 27 23 28 29 CONECT 28 27 CONECT 29 27 30 120 CONECT 30 29 31 80 121 CONECT 31 30 32 122 123 CONECT 32 31 33 124 125 CONECT 33 32 34 126 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 40 127 CONECT 37 36 38 39 128 CONECT 38 37 129 130 131 CONECT 39 37 132 CONECT 40 36 41 133 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 47 134 CONECT 44 43 45 135 136 CONECT 45 44 46 137 138 CONECT 46 45 139 140 CONECT 47 43 48 141 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 54 142 CONECT 51 50 52 143 144 CONECT 52 51 53 145 146 CONECT 53 52 147 148 CONECT 54 50 55 149 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 61 150 CONECT 58 57 59 60 151 CONECT 59 58 152 153 154 CONECT 60 58 155 CONECT 61 57 62 156 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 72 157 CONECT 65 64 66 158 159 CONECT 66 65 67 71 CONECT 67 66 68 160 CONECT 68 67 69 161 CONECT 69 68 70 162 CONECT 70 69 71 163 CONECT 71 70 66 164 CONECT 72 64 73 165 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 79 166 CONECT 76 75 77 167 168 CONECT 77 76 78 169 170 CONECT 78 77 171 172 CONECT 79 75 80 173 CONECT 80 79 81 30 CONECT 81 80 CONECT 82 19 83 84 174 CONECT 83 82 175 176 177 CONECT 84 82 178 CONECT 85 1 CONECT 86 1 CONECT 87 1 CONECT 88 2 CONECT 89 2 CONECT 90 3 CONECT 91 4 CONECT 92 4 CONECT 93 4 CONECT 94 5 CONECT 95 5 CONECT 96 6 CONECT 97 6 CONECT 98 7 CONECT 99 7 CONECT 100 8 CONECT 101 8 CONECT 102 11 CONECT 103 12 CONECT 104 13 CONECT 105 13 CONECT 106 14 CONECT 107 14 CONECT 108 15 CONECT 109 15 CONECT 110 18 CONECT 111 19 CONECT 112 22 CONECT 113 23 CONECT 114 24 CONECT 115 24 CONECT 116 25 CONECT 117 25 CONECT 118 26 CONECT 119 26 CONECT 120 29 CONECT 121 30 CONECT 122 31 CONECT 123 31 CONECT 124 32 CONECT 125 32 CONECT 126 33 CONECT 127 36 CONECT 128 37 CONECT 129 38 CONECT 130 38 CONECT 131 38 CONECT 132 39 CONECT 133 40 CONECT 134 43 CONECT 135 44 CONECT 136 44 CONECT 137 45 CONECT 138 45 CONECT 139 46 CONECT 140 46 CONECT 141 47 CONECT 142 50 CONECT 143 51 CONECT 144 51 CONECT 145 52 CONECT 146 52 CONECT 147 53 CONECT 148 53 CONECT 149 54 CONECT 150 57 CONECT 151 58 CONECT 152 59 CONECT 153 59 CONECT 154 59 CONECT 155 60 CONECT 156 61 CONECT 157 64 CONECT 158 65 CONECT 159 65 CONECT 160 67 CONECT 161 68 CONECT 162 69 CONECT 163 70 CONECT 164 71 CONECT 165 72 CONECT 166 75 CONECT 167 76 CONECT 168 76 CONECT 169 77 CONECT 170 77 CONECT 171 78 CONECT 172 78 CONECT 173 79 CONECT 174 82 CONECT 175 83 CONECT 176 83 CONECT 177 83 CONECT 178 84 MASTER 0 0 0 0 0 0 0 0 178 0 358 0 END SMILES for NP0021386 (Polymyxin-P1)[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])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])(O[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])N([H])[H] INCHI for NP0021386 (Polymyxin-P1)InChI=1S/C54H94N16O14/c1-6-29(2)12-10-11-15-41(74)61-34(16-22-55)49(79)69-43(31(4)72)53(83)66-37(19-25-58)46(76)64-39-21-27-60-52(82)42(30(3)71)68-50(80)38(20-26-59)63-45(75)36(18-24-57)65-54(84)44(32(5)73)70-51(81)40(28-33-13-8-7-9-14-33)67-47(77)35(17-23-56)62-48(39)78/h7-9,13-14,29-32,34-40,42-44,71-73H,6,10-12,15-28,55-59H2,1-5H3,(H,60,82)(H,61,74)(H,62,78)(H,63,75)(H,64,76)(H,65,84)(H,66,83)(H,67,77)(H,68,80)(H,69,79)(H,70,81)/t29-,30+,31-,32-,34+,35-,36+,37-,38+,39-,40+,42+,43+,44+/m0/s1 3D Structure for NP0021386 (Polymyxin-P1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C54H94N16O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1191.4440 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1190.71354 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (6S)-N-[(1R)-3-amino-1-{[(1R,2S)-1-{[(1S)-3-amino-1-{[(3R,6R,9R,12R,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-[(1S)-1-hydroxyethyl]-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-methyloctanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (6S)-N-[(1R)-3-amino-1-{[(1R,2S)-1-{[(1S)-3-amino-1-{[(3R,6R,9R,12R,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-[(1S)-1-hydroxyethyl]-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-methyloctanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)CCCCC(=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(NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCN)NC1=O)C(C)O)C(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H94N16O14/c1-6-29(2)12-10-11-15-41(74)61-34(16-22-55)49(79)69-43(31(4)72)53(83)66-37(19-25-58)46(76)64-39-21-27-60-52(82)42(30(3)71)68-50(80)38(20-26-59)63-45(75)36(18-24-57)65-54(84)44(32(5)73)70-51(81)40(28-33-13-8-7-9-14-33)67-47(77)35(17-23-56)62-48(39)78/h7-9,13-14,29-32,34-40,42-44,71-73H,6,10-12,15-28,55-59H2,1-5H3,(H,60,82)(H,61,74)(H,62,78)(H,63,75)(H,64,76)(H,65,84)(H,66,83)(H,67,77)(H,68,80)(H,69,79)(H,70,81)/t29-,30?,31?,32?,34?,35?,36?,37?,38?,39?,40?,42?,43?,44?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YKYJELXCEPRFPA-ZIEZDPLUSA-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 | NPA010156 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445175 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139585902 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
