Showing NP-Card for Polymyxin T1 (NP0008575)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:07:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:00:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008575 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Polymyxin T1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Polymyxin T1 belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Polymyxin T1 is found in Bacillus and Bacillus polymyxa E-12. Based on a literature review very few articles have been published on Polymyxin T1. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0008575 (Polymyxin T1)
Mrv1652307012119563D
188189 0 0 0 0 999 V2000
17.3761 1.2114 2.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6895 -0.1422 2.1659 C 0 0 2 0 0 0 0 0 0 0 0 0
17.2002 -0.1498 0.7500 C 0 0 2 0 0 0 0 0 0 0 0 0
17.8456 0.9068 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6924 -0.1230 0.6978 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2590 -0.0954 -0.7427 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7906 -0.1134 -0.9637 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0392 1.0231 -0.2969 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6185 0.9141 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2595 0.1046 -1.5324 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6017 1.6607 0.0356 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1991 1.4740 -0.3796 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5731 2.8201 -0.5316 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2506 3.6957 -1.5492 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2640 3.1783 -2.8778 N 0 0 2 0 0 0 0 0 0 0 0 0
8.4636 0.5989 0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9826 0.2831 1.6464 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1793 0.1321 0.2195 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3531 -0.7299 1.0340 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9406 -0.3554 1.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5688 0.6964 0.4348 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9104 -1.1503 1.5905 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5074 -0.7454 1.5120 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7204 -1.0777 2.7253 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2961 -0.3834 3.9607 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6588 -0.7930 4.1913 N 0 0 1 0 0 0 0 0 0 0 0 0
1.8799 -1.4079 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5728 -2.2415 -0.3483 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5432 -1.1124 -0.0203 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0587 -1.7669 -1.2044 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2853 -2.5076 -0.8571 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6907 -2.3746 0.5922 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2131 -3.6254 1.0670 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5430 -4.0599 1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7695 -5.2572 1.4851 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7388 -3.2494 0.7059 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6404 -3.8242 -0.2892 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9857 -4.0826 -1.6190 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0958 -4.6191 -2.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9979 -5.2528 -1.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3370 -2.6634 1.8901 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5706 -2.2025 2.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6182 -0.9113 2.4992 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8965 -2.7933 2.4662 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2214 -4.0715 1.8053 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6614 -4.4582 2.2266 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0181 -5.7252 1.6117 N 0 0 2 0 0 0 0 0 0 0 0 0
-8.9911 -1.8238 2.3588 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9686 -0.6200 1.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3606 0.4225 2.2617 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5439 -0.4317 0.2444 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5010 -1.2441 -0.6419 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.9250 -0.7553 -0.4668 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.8053 -1.5323 -1.3144 N 0 0 2 0 0 0 0 0 0 0 0 0
-8.5670 0.9576 -0.1667 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2035 2.0996 0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1006 2.9777 0.6924 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8823 2.3531 1.1877 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6775 3.7458 1.6530 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6420 4.1766 2.7128 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5311 3.2747 3.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2716 5.5783 3.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7556 1.8115 0.4800 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2400 2.0122 -0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3995 0.9685 -1.5845 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5556 3.1056 -1.4715 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3463 3.9176 -2.4699 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4799 4.6875 -2.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2796 5.9970 -1.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3496 6.7630 -1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6399 6.2918 -1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8440 5.0152 -1.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7610 4.2296 -2.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2570 2.7532 -2.0459 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8041 1.7781 -2.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6315 2.0830 -4.1431 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4301 0.3366 -2.6607 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7606 -0.5250 -3.8346 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2054 -0.5956 -4.2190 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7842 0.6758 -4.5874 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.9667 0.2745 -2.5244 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1211 -0.7959 -2.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7893 -1.0015 -3.2281 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5319 -2.1965 0.5827 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9589 -2.6062 0.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1841 -2.3867 -0.7287 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2056 1.4753 3.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2751 2.0102 2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4516 1.1662 3.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1124 -0.8914 2.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7758 -0.3139 2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5124 -1.1488 0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1997 1.7916 -0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8100 1.2873 0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1093 0.5301 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3582 0.7489 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3154 -1.0811 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7249 0.8059 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6889 -0.9923 -1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3843 -1.1060 -0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6148 -0.0262 -2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4514 1.9695 -0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2089 1.0374 0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8762 2.3238 0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2525 0.9861 -1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4928 2.7159 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6142 3.4032 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6998 4.6655 -1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2879 3.9512 -1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2096 3.4043 -3.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5676 3.6713 -3.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8029 0.4514 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7384 -0.7200 2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1552 -2.0139 2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5297 0.3576 1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7303 -2.1780 2.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6596 -0.7852 2.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6105 -0.5336 4.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3215 0.7252 3.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3127 -0.0046 4.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6931 -1.4383 4.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0039 -0.4360 0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7230 -2.5758 -1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1579 -2.3430 -1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1168 -3.6411 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3563 -1.5113 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7445 -2.1643 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4919 -4.3071 1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2339 -2.3676 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4857 -3.1069 -0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1636 -4.7624 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5780 -3.2051 -2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2649 -5.6883 -2.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9629 -3.9649 -2.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6551 -4.4998 -3.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4134 -6.0855 -0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8586 -5.6023 -2.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0569 -4.9201 -1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5610 -2.5711 2.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9276 -3.0517 3.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5944 -4.9355 2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2826 -4.0191 0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3980 -3.7249 1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7550 -4.5002 3.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4949 -5.6103 0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6733 -6.2384 2.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8777 -2.1048 2.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5481 -0.8284 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4505 -2.2740 -0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2155 -1.0656 -1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0281 0.3172 -0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2923 -0.8844 0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.9092 1.1016 -1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9926 1.7698 2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7206 4.5209 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6353 3.8086 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6982 4.1800 2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0772 2.3198 3.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4680 3.1527 4.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0197 3.8653 4.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1599 5.6059 4.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3479 5.8977 2.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0808 6.3010 2.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2178 1.0745 1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3184 3.9338 -0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5801 4.6789 -2.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.5077 6.8737 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4891 3.4751 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8460 -0.0898 -1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3835 -1.5598 -3.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3658 -1.3611 -5.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7595 -0.9667 -3.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7763 0.7309 -4.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7097 0.7832 -5.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5036 1.2566 -2.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8848 -2.8023 1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6868 -2.0913 0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2112 -2.3439 1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1031 -3.6912 0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6238 -1.6850 -1.1193 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
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12 16 1 0 0 0 0
16 17 2 0 0 0 0
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56 57 2 0 0 0 0
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81 82 1 0 0 0 0
82 83 2 0 0 0 0
19 84 1 0 0 0 0
84 85 1 0 0 0 0
84 86 1 0 0 0 0
82 30 1 0 0 0 0
73 68 1 0 0 0 0
1 87 1 0 0 0 0
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3 92 1 6 0 0 0
4 93 1 0 0 0 0
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4 95 1 0 0 0 0
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5 97 1 0 0 0 0
6 98 1 0 0 0 0
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14108 1 0 0 0 0
14109 1 0 0 0 0
15110 1 0 0 0 0
15111 1 0 0 0 0
18112 1 0 0 0 0
19113 1 1 0 0 0
22114 1 0 0 0 0
23115 1 6 0 0 0
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26120 1 0 0 0 0
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29122 1 0 0 0 0
30123 1 6 0 0 0
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85187 1 0 0 0 0
86188 1 0 0 0 0
M END
3D MOL for NP0008575 (Polymyxin T1)
RDKit 3D
188189 0 0 0 0 0 0 0 0999 V2000
17.3761 1.2114 2.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6895 -0.1422 2.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2002 -0.1498 0.7500 C 0 0 2 0 0 0 0 0 0 0 0 0
17.8456 0.9068 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6924 -0.1230 0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2590 -0.0954 -0.7427 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7906 -0.1134 -0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0392 1.0231 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6185 0.9141 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2595 0.1046 -1.5324 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6017 1.6607 0.0356 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1991 1.4740 -0.3796 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5731 2.8201 -0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2506 3.6957 -1.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2640 3.1783 -2.8778 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4636 0.5989 0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9826 0.2831 1.6464 O 0 0 0 0 0 0 0 0 0 0 0 0
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85186 1 0
85187 1 0
86188 1 0
M END
3D SDF for NP0008575 (Polymyxin T1)
Mrv1652307012119563D
188189 0 0 0 0 999 V2000
17.3761 1.2114 2.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6895 -0.1422 2.1659 C 0 0 2 0 0 0 0 0 0 0 0 0
17.2002 -0.1498 0.7500 C 0 0 2 0 0 0 0 0 0 0 0 0
17.8456 0.9068 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6924 -0.1230 0.6978 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2590 -0.0954 -0.7427 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7906 -0.1134 -0.9637 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0392 1.0231 -0.2969 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6185 0.9141 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2595 0.1046 -1.5324 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6017 1.6607 0.0356 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1991 1.4740 -0.3796 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5731 2.8201 -0.5316 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2506 3.6957 -1.5492 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2640 3.1783 -2.8778 N 0 0 2 0 0 0 0 0 0 0 0 0
8.4636 0.5989 0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9826 0.2831 1.6464 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1793 0.1321 0.2195 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3531 -0.7299 1.0340 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9406 -0.3554 1.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5688 0.6964 0.4348 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9104 -1.1503 1.5905 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5074 -0.7454 1.5120 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7204 -1.0777 2.7253 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2961 -0.3834 3.9607 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.6399 6.2918 -1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8440 5.0152 -1.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7610 4.2296 -2.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2570 2.7532 -2.0459 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8041 1.7781 -2.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6315 2.0830 -4.1431 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4301 0.3366 -2.6607 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7606 -0.5250 -3.8346 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2054 -0.5956 -4.2190 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7842 0.6758 -4.5874 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.9667 0.2745 -2.5244 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1211 -0.7959 -2.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7893 -1.0015 -3.2281 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5319 -2.1965 0.5827 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9589 -2.6062 0.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1841 -2.3867 -0.7287 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2056 1.4753 3.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2751 2.0102 2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4516 1.1662 3.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1124 -0.8914 2.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7758 -0.3139 2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5124 -1.1488 0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1997 1.7916 -0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8100 1.2873 0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1093 0.5301 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3582 0.7489 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3154 -1.0811 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7249 0.8059 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6889 -0.9923 -1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3843 -1.1060 -0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6148 -0.0262 -2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4514 1.9695 -0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2089 1.0374 0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8762 2.3238 0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2525 0.9861 -1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4928 2.7159 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6142 3.4032 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6998 4.6655 -1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2879 3.9512 -1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2096 3.4043 -3.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5676 3.6713 -3.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8029 0.4514 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7384 -0.7200 2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1552 -2.0139 2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5297 0.3576 1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7303 -2.1780 2.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6596 -0.7852 2.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6105 -0.5336 4.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3215 0.7252 3.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3127 -0.0046 4.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6931 -1.4383 4.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0039 -0.4360 0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7230 -2.5758 -1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1579 -2.3430 -1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1168 -3.6411 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3563 -1.5113 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7445 -2.1643 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4919 -4.3071 1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2339 -2.3676 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4857 -3.1069 -0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1636 -4.7624 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5780 -3.2051 -2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2649 -5.6883 -2.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9629 -3.9649 -2.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6551 -4.4998 -3.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4134 -6.0855 -0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8586 -5.6023 -2.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0569 -4.9201 -1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5610 -2.5711 2.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9276 -3.0517 3.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5944 -4.9355 2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2826 -4.0191 0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3980 -3.7249 1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7550 -4.5002 3.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4949 -5.6103 0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6733 -6.2384 2.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8777 -2.1048 2.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5481 -0.8284 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4505 -2.2740 -0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2155 -1.0656 -1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0281 0.3172 -0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2923 -0.8844 0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6828 -2.5625 -1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7205 -1.3212 -2.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9092 1.1016 -1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9926 1.7698 2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7206 4.5209 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6353 3.8086 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6982 4.1800 2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0772 2.3198 3.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4680 3.1527 4.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0197 3.8653 4.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1599 5.6059 4.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3479 5.8977 2.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0808 6.3010 2.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2178 1.0745 1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3184 3.9338 -0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5801 4.6789 -2.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6363 3.2628 -3.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2899 6.3732 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2397 7.7928 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5077 6.8737 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8341 4.6332 -1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9808 3.2378 -2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4891 3.4751 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8460 -0.0898 -1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1749 -0.1323 -4.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3835 -1.5598 -3.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3658 -1.3611 -5.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7595 -0.9667 -3.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7763 0.7309 -4.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7097 0.7832 -5.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5036 1.2566 -2.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8848 -2.8023 1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6868 -2.0913 0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2112 -2.3439 1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1031 -3.6912 0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6238 -1.6850 -1.1193 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
38 39 1 0 0 0 0
38 40 1 0 0 0 0
36 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
44 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
51 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
58 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
66 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
77 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
19 84 1 0 0 0 0
84 85 1 0 0 0 0
84 86 1 0 0 0 0
82 30 1 0 0 0 0
73 68 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
2 90 1 0 0 0 0
2 91 1 0 0 0 0
3 92 1 6 0 0 0
4 93 1 0 0 0 0
4 94 1 0 0 0 0
4 95 1 0 0 0 0
5 96 1 0 0 0 0
5 97 1 0 0 0 0
6 98 1 0 0 0 0
6 99 1 0 0 0 0
7100 1 0 0 0 0
7101 1 0 0 0 0
8102 1 0 0 0 0
8103 1 0 0 0 0
11104 1 0 0 0 0
12105 1 6 0 0 0
13106 1 0 0 0 0
13107 1 0 0 0 0
14108 1 0 0 0 0
14109 1 0 0 0 0
15110 1 0 0 0 0
15111 1 0 0 0 0
18112 1 0 0 0 0
19113 1 1 0 0 0
22114 1 0 0 0 0
23115 1 6 0 0 0
24116 1 0 0 0 0
24117 1 0 0 0 0
25118 1 0 0 0 0
25119 1 0 0 0 0
26120 1 0 0 0 0
26121 1 0 0 0 0
29122 1 0 0 0 0
30123 1 6 0 0 0
31124 1 0 0 0 0
31125 1 0 0 0 0
32126 1 0 0 0 0
32127 1 0 0 0 0
33128 1 0 0 0 0
36129 1 6 0 0 0
37130 1 0 0 0 0
37131 1 0 0 0 0
38132 1 6 0 0 0
39133 1 0 0 0 0
39134 1 0 0 0 0
39135 1 0 0 0 0
40136 1 0 0 0 0
40137 1 0 0 0 0
40138 1 0 0 0 0
41139 1 0 0 0 0
44140 1 1 0 0 0
45141 1 0 0 0 0
45142 1 0 0 0 0
46143 1 0 0 0 0
46144 1 0 0 0 0
47145 1 0 0 0 0
47146 1 0 0 0 0
48147 1 0 0 0 0
51148 1 1 0 0 0
52149 1 0 0 0 0
52150 1 0 0 0 0
53151 1 0 0 0 0
53152 1 0 0 0 0
54153 1 0 0 0 0
54154 1 0 0 0 0
55155 1 0 0 0 0
58156 1 1 0 0 0
59157 1 0 0 0 0
59158 1 0 0 0 0
60159 1 6 0 0 0
61160 1 0 0 0 0
61161 1 0 0 0 0
61162 1 0 0 0 0
62163 1 0 0 0 0
62164 1 0 0 0 0
62165 1 0 0 0 0
63166 1 0 0 0 0
66167 1 1 0 0 0
67168 1 0 0 0 0
67169 1 0 0 0 0
69170 1 0 0 0 0
70171 1 0 0 0 0
71172 1 0 0 0 0
72173 1 0 0 0 0
73174 1 0 0 0 0
74175 1 0 0 0 0
77176 1 1 0 0 0
78177 1 0 0 0 0
78178 1 0 0 0 0
79179 1 0 0 0 0
79180 1 0 0 0 0
80181 1 0 0 0 0
80182 1 0 0 0 0
81183 1 0 0 0 0
84184 1 1 0 0 0
85185 1 0 0 0 0
85186 1 0 0 0 0
85187 1 0 0 0 0
86188 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008575
> <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])([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])C([H])([H])C([H])(C([H])([H])[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/C58H102N16O12/c1-8-35(6)14-12-13-17-47(76)65-38(18-24-59)55(83)74-48(36(7)75)58(86)70-42(22-28-63)51(79)69-43-23-29-64-49(77)44(30-33(2)3)71-52(80)40(20-26-61)66-50(78)39(19-25-60)68-56(84)45(31-34(4)5)72-57(85)46(32-37-15-10-9-11-16-37)73-53(81)41(21-27-62)67-54(43)82/h9-11,15-16,33-36,38-46,48,75H,8,12-14,17-32,59-63H2,1-7H3,(H,64,77)(H,65,76)(H,66,78)(H,67,82)(H,68,84)(H,69,79)(H,70,86)(H,71,80)(H,72,85)(H,73,81)(H,74,83)/t35-,36-,38+,39+,40-,41+,42+,43-,44+,45-,46-,48+/m0/s1
> <INCHI_KEY>
IQLZHIIINCHIKY-KPIJIBMFSA-N
> <FORMULA>
C58H102N16O12
> <MOLECULAR_WEIGHT>
1215.554
> <EXACT_MASS>
1214.786312788
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
188
> <JCHEM_AVERAGE_POLARIZABILITY>
133.59458643758228
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(6S)-N-[(1R)-3-amino-1-{[(1R,2S)-1-{[(1R)-3-amino-1-{[(3R,6S,9R,12S,15S,18R,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3,12-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]-6-methyloctanamide
> <ALOGPS_LOGP>
-0.40
> <JCHEM_LOGP>
-5.364725509666663
> <ALOGPS_LOGS>
-4.46
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
5
> <JCHEM_PKA>
12.126734673828452
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.674734301251936
> <JCHEM_PKA_STRONGEST_BASIC>
10.23283749185939
> <JCHEM_POLAR_SURFACE_AREA>
470.42999999999984
> <JCHEM_REFRACTIVITY>
320.92660000000024
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.20e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(6S)-N-[(1R)-3-amino-1-{[(1R,2S)-1-{[(1R)-3-amino-1-{[(3R,6S,9R,12S,15S,18R,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3,12-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]-6-methyloctanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008575 (Polymyxin T1)
RDKit 3D
188189 0 0 0 0 0 0 0 0999 V2000
17.3761 1.2114 2.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6895 -0.1422 2.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2002 -0.1498 0.7500 C 0 0 2 0 0 0 0 0 0 0 0 0
17.8456 0.9068 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6924 -0.1230 0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2590 -0.0954 -0.7427 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7906 -0.1134 -0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0392 1.0231 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6185 0.9141 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2595 0.1046 -1.5324 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6017 1.6607 0.0356 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1991 1.4740 -0.3796 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5731 2.8201 -0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2506 3.6957 -1.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2640 3.1783 -2.8778 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4636 0.5989 0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9826 0.2831 1.6464 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1793 0.1321 0.2195 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3531 -0.7299 1.0340 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9406 -0.3554 1.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5688 0.6964 0.4348 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9104 -1.1503 1.5905 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5074 -0.7454 1.5120 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7204 -1.0777 2.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2961 -0.3834 3.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6588 -0.7930 4.1913 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8799 -1.4079 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5728 -2.2415 -0.3483 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5432 -1.1124 -0.0203 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0587 -1.7669 -1.2044 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2853 -2.5076 -0.8571 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6907 -2.3746 0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2131 -3.6254 1.0670 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5430 -4.0599 1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7695 -5.2572 1.4851 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7388 -3.2494 0.7059 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6404 -3.8242 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9857 -4.0826 -1.6190 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0958 -4.6191 -2.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9979 -5.2528 -1.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3370 -2.6634 1.8901 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5706 -2.2025 2.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6182 -0.9113 2.4992 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8965 -2.7933 2.4662 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2214 -4.0715 1.8053 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0008575 (Polymyxin T1)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 17.376 1.211 2.779 0.00 0.00 C+0 HETATM 2 C UNK 0 17.689 -0.142 2.166 0.00 0.00 C+0 HETATM 3 C UNK 0 17.200 -0.150 0.750 0.00 0.00 C+0 HETATM 4 C UNK 0 17.846 0.907 -0.086 0.00 0.00 C+0 HETATM 5 C UNK 0 15.692 -0.123 0.698 0.00 0.00 C+0 HETATM 6 C UNK 0 15.259 -0.095 -0.743 0.00 0.00 C+0 HETATM 7 C UNK 0 13.791 -0.113 -0.964 0.00 0.00 C+0 HETATM 8 C UNK 0 13.039 1.023 -0.297 0.00 0.00 C+0 HETATM 9 C UNK 0 11.618 0.914 -0.618 0.00 0.00 C+0 HETATM 10 O UNK 0 11.259 0.105 -1.532 0.00 0.00 O+0 HETATM 11 N UNK 0 10.602 1.661 0.036 0.00 0.00 N+0 HETATM 12 C UNK 0 9.199 1.474 -0.380 0.00 0.00 C+0 HETATM 13 C UNK 0 8.573 2.820 -0.532 0.00 0.00 C+0 HETATM 14 C UNK 0 9.251 3.696 -1.549 0.00 0.00 C+0 HETATM 15 N UNK 0 9.264 3.178 -2.878 0.00 0.00 N+0 HETATM 16 C UNK 0 8.464 0.599 0.568 0.00 0.00 C+0 HETATM 17 O UNK 0 8.983 0.283 1.646 0.00 0.00 O+0 HETATM 18 N UNK 0 7.179 0.132 0.220 0.00 0.00 N+0 HETATM 19 C UNK 0 6.353 -0.730 1.034 0.00 0.00 C+0 HETATM 20 C UNK 0 4.941 -0.355 1.002 0.00 0.00 C+0 HETATM 21 O UNK 0 4.569 0.696 0.435 0.00 0.00 O+0 HETATM 22 N UNK 0 3.910 -1.150 1.591 0.00 0.00 N+0 HETATM 23 C UNK 0 2.507 -0.745 1.512 0.00 0.00 C+0 HETATM 24 C UNK 0 1.720 -1.078 2.725 0.00 0.00 C+0 HETATM 25 C UNK 0 2.296 -0.383 3.961 0.00 0.00 C+0 HETATM 26 N UNK 0 3.659 -0.793 4.191 0.00 0.00 N+0 HETATM 27 C UNK 0 1.880 -1.408 0.336 0.00 0.00 C+0 HETATM 28 O UNK 0 2.573 -2.241 -0.348 0.00 0.00 O+0 HETATM 29 N UNK 0 0.543 -1.112 -0.020 0.00 0.00 N+0 HETATM 30 C UNK 0 -0.059 -1.767 -1.204 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.285 -2.508 -0.857 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.691 -2.375 0.592 0.00 0.00 C+0 HETATM 33 N UNK 0 -2.213 -3.625 1.067 0.00 0.00 N+0 HETATM 34 C UNK 0 -3.543 -4.060 1.093 0.00 0.00 C+0 HETATM 35 O UNK 0 -3.769 -5.257 1.485 0.00 0.00 O+0 HETATM 36 C UNK 0 -4.739 -3.249 0.706 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.640 -3.824 -0.289 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.986 -4.083 -1.619 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.096 -4.619 -2.599 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.998 -5.253 -1.553 0.00 0.00 C+0 HETATM 41 N UNK 0 -5.337 -2.663 1.890 0.00 0.00 N+0 HETATM 42 C UNK 0 -6.571 -2.203 2.257 0.00 0.00 C+0 HETATM 43 O UNK 0 -6.618 -0.911 2.499 0.00 0.00 O+0 HETATM 44 C UNK 0 -7.896 -2.793 2.466 0.00 0.00 C+0 HETATM 45 C UNK 0 -8.221 -4.072 1.805 0.00 0.00 C+0 HETATM 46 C UNK 0 -9.661 -4.458 2.227 0.00 0.00 C+0 HETATM 47 N UNK 0 -10.018 -5.725 1.612 0.00 0.00 N+0 HETATM 48 N UNK 0 -8.991 -1.824 2.359 0.00 0.00 N+0 HETATM 49 C UNK 0 -8.969 -0.620 1.641 0.00 0.00 C+0 HETATM 50 O UNK 0 -9.361 0.423 2.262 0.00 0.00 O+0 HETATM 51 C UNK 0 -8.544 -0.432 0.244 0.00 0.00 C+0 HETATM 52 C UNK 0 -9.501 -1.244 -0.642 0.00 0.00 C+0 HETATM 53 C UNK 0 -10.925 -0.755 -0.467 0.00 0.00 C+0 HETATM 54 N UNK 0 -11.805 -1.532 -1.314 0.00 0.00 N+0 HETATM 55 N UNK 0 -8.567 0.958 -0.167 0.00 0.00 N+0 HETATM 56 C UNK 0 -8.204 2.100 0.567 0.00 0.00 C+0 HETATM 57 O UNK 0 -9.101 2.978 0.692 0.00 0.00 O+0 HETATM 58 C UNK 0 -6.882 2.353 1.188 0.00 0.00 C+0 HETATM 59 C UNK 0 -6.678 3.746 1.653 0.00 0.00 C+0 HETATM 60 C UNK 0 -7.642 4.177 2.713 0.00 0.00 C+0 HETATM 61 C UNK 0 -7.531 3.275 3.951 0.00 0.00 C+0 HETATM 62 C UNK 0 -7.272 5.578 3.234 0.00 0.00 C+0 HETATM 63 N UNK 0 -5.756 1.812 0.480 0.00 0.00 N+0 HETATM 64 C UNK 0 -5.240 2.012 -0.797 0.00 0.00 C+0 HETATM 65 O UNK 0 -5.399 0.969 -1.585 0.00 0.00 O+0 HETATM 66 C UNK 0 -4.556 3.106 -1.472 0.00 0.00 C+0 HETATM 67 C UNK 0 -5.346 3.918 -2.470 0.00 0.00 C+0 HETATM 68 C UNK 0 -6.480 4.688 -2.006 0.00 0.00 C+0 HETATM 69 C UNK 0 -6.280 5.997 -1.547 0.00 0.00 C+0 HETATM 70 C UNK 0 -7.350 6.763 -1.158 0.00 0.00 C+0 HETATM 71 C UNK 0 -8.640 6.292 -1.202 0.00 0.00 C+0 HETATM 72 C UNK 0 -8.844 5.015 -1.647 0.00 0.00 C+0 HETATM 73 C UNK 0 -7.761 4.230 -2.043 0.00 0.00 C+0 HETATM 74 N UNK 0 -3.257 2.753 -2.046 0.00 0.00 N+0 HETATM 75 C UNK 0 -2.804 1.778 -2.890 0.00 0.00 C+0 HETATM 76 O UNK 0 -2.632 2.083 -4.143 0.00 0.00 O+0 HETATM 77 C UNK 0 -2.430 0.337 -2.661 0.00 0.00 C+0 HETATM 78 C UNK 0 -2.761 -0.525 -3.835 0.00 0.00 C+0 HETATM 79 C UNK 0 -4.205 -0.596 -4.219 0.00 0.00 C+0 HETATM 80 N UNK 0 -4.784 0.676 -4.587 0.00 0.00 N+0 HETATM 81 N UNK 0 -0.967 0.275 -2.524 0.00 0.00 N+0 HETATM 82 C UNK 0 -0.121 -0.796 -2.311 0.00 0.00 C+0 HETATM 83 O UNK 0 0.789 -1.002 -3.228 0.00 0.00 O+0 HETATM 84 C UNK 0 6.532 -2.196 0.583 0.00 0.00 C+0 HETATM 85 C UNK 0 7.959 -2.606 0.905 0.00 0.00 C+0 HETATM 86 O UNK 0 6.184 -2.387 -0.729 0.00 0.00 O+0 HETATM 87 H UNK 0 18.206 1.475 3.445 0.00 0.00 H+0 HETATM 88 H UNK 0 17.275 2.010 2.007 0.00 0.00 H+0 HETATM 89 H UNK 0 16.452 1.166 3.371 0.00 0.00 H+0 HETATM 90 H UNK 0 17.112 -0.891 2.755 0.00 0.00 H+0 HETATM 91 H UNK 0 18.776 -0.314 2.193 0.00 0.00 H+0 HETATM 92 H UNK 0 17.512 -1.149 0.315 0.00 0.00 H+0 HETATM 93 H UNK 0 17.200 1.792 -0.216 0.00 0.00 H+0 HETATM 94 H UNK 0 18.810 1.287 0.343 0.00 0.00 H+0 HETATM 95 H UNK 0 18.109 0.530 -1.097 0.00 0.00 H+0 HETATM 96 H UNK 0 15.358 0.749 1.279 0.00 0.00 H+0 HETATM 97 H UNK 0 15.315 -1.081 1.142 0.00 0.00 H+0 HETATM 98 H UNK 0 15.725 0.806 -1.212 0.00 0.00 H+0 HETATM 99 H UNK 0 15.689 -0.992 -1.245 0.00 0.00 H+0 HETATM 100 H UNK 0 13.384 -1.106 -0.629 0.00 0.00 H+0 HETATM 101 H UNK 0 13.615 -0.026 -2.064 0.00 0.00 H+0 HETATM 102 H UNK 0 13.451 1.970 -0.720 0.00 0.00 H+0 HETATM 103 H UNK 0 13.209 1.037 0.779 0.00 0.00 H+0 HETATM 104 H UNK 0 10.876 2.324 0.783 0.00 0.00 H+0 HETATM 105 H UNK 0 9.252 0.986 -1.387 0.00 0.00 H+0 HETATM 106 H UNK 0 7.493 2.716 -0.815 0.00 0.00 H+0 HETATM 107 H UNK 0 8.614 3.403 0.436 0.00 0.00 H+0 HETATM 108 H UNK 0 8.700 4.665 -1.542 0.00 0.00 H+0 HETATM 109 H UNK 0 10.288 3.951 -1.193 0.00 0.00 H+0 HETATM 110 H UNK 0 10.210 3.404 -3.299 0.00 0.00 H+0 HETATM 111 H UNK 0 8.568 3.671 -3.456 0.00 0.00 H+0 HETATM 112 H UNK 0 6.803 0.451 -0.733 0.00 0.00 H+0 HETATM 113 H UNK 0 6.738 -0.720 2.063 0.00 0.00 H+0 HETATM 114 H UNK 0 4.155 -2.014 2.074 0.00 0.00 H+0 HETATM 115 H UNK 0 2.530 0.358 1.361 0.00 0.00 H+0 HETATM 116 H UNK 0 1.730 -2.178 2.856 0.00 0.00 H+0 HETATM 117 H UNK 0 0.660 -0.785 2.662 0.00 0.00 H+0 HETATM 118 H UNK 0 1.611 -0.534 4.793 0.00 0.00 H+0 HETATM 119 H UNK 0 2.321 0.725 3.754 0.00 0.00 H+0 HETATM 120 H UNK 0 4.313 -0.005 4.370 0.00 0.00 H+0 HETATM 121 H UNK 0 3.693 -1.438 4.996 0.00 0.00 H+0 HETATM 122 H UNK 0 0.004 -0.436 0.545 0.00 0.00 H+0 HETATM 123 H UNK 0 0.723 -2.576 -1.459 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.158 -2.343 -1.533 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.117 -3.641 -0.983 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.356 -1.511 0.764 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.745 -2.164 1.169 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.492 -4.307 1.449 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.234 -2.368 0.144 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.486 -3.107 -0.521 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.164 -4.762 0.052 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.578 -3.205 -2.122 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.265 -5.688 -2.410 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.963 -3.965 -2.501 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.655 -4.500 -3.594 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.413 -6.085 -0.959 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.859 -5.602 -2.624 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.057 -4.920 -1.127 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.561 -2.571 2.665 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.928 -3.052 3.599 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.594 -4.936 2.079 0.00 0.00 H+0 HETATM 142 H UNK 0 -8.283 -4.019 0.702 0.00 0.00 H+0 HETATM 143 H UNK 0 -10.398 -3.725 1.841 0.00 0.00 H+0 HETATM 144 H UNK 0 -9.755 -4.500 3.322 0.00 0.00 H+0 HETATM 145 H UNK 0 -10.495 -5.610 0.691 0.00 0.00 H+0 HETATM 146 H UNK 0 -10.673 -6.238 2.235 0.00 0.00 H+0 HETATM 147 H UNK 0 -9.878 -2.105 2.904 0.00 0.00 H+0 HETATM 148 H UNK 0 -7.548 -0.828 0.002 0.00 0.00 H+0 HETATM 149 H UNK 0 -9.450 -2.274 -0.326 0.00 0.00 H+0 HETATM 150 H UNK 0 -9.216 -1.066 -1.684 0.00 0.00 H+0 HETATM 151 H UNK 0 -11.028 0.317 -0.807 0.00 0.00 H+0 HETATM 152 H UNK 0 -11.292 -0.884 0.579 0.00 0.00 H+0 HETATM 153 H UNK 0 -11.683 -2.563 -1.165 0.00 0.00 H+0 HETATM 154 H UNK 0 -11.720 -1.321 -2.329 0.00 0.00 H+0 HETATM 155 H UNK 0 -8.909 1.102 -1.173 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.993 1.770 2.196 0.00 0.00 H+0 HETATM 157 H UNK 0 -6.721 4.521 0.856 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.635 3.809 2.087 0.00 0.00 H+0 HETATM 159 H UNK 0 -8.698 4.180 2.418 0.00 0.00 H+0 HETATM 160 H UNK 0 -8.077 2.320 3.818 0.00 0.00 H+0 HETATM 161 H UNK 0 -6.468 3.153 4.218 0.00 0.00 H+0 HETATM 162 H UNK 0 -8.020 3.865 4.767 0.00 0.00 H+0 HETATM 163 H UNK 0 -7.160 5.606 4.327 0.00 0.00 H+0 HETATM 164 H UNK 0 -6.348 5.898 2.740 0.00 0.00 H+0 HETATM 165 H UNK 0 -8.081 6.301 2.984 0.00 0.00 H+0 HETATM 166 H UNK 0 -5.218 1.075 1.101 0.00 0.00 H+0 HETATM 167 H UNK 0 -4.318 3.934 -0.673 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.580 4.679 -2.849 0.00 0.00 H+0 HETATM 169 H UNK 0 -5.636 3.263 -3.345 0.00 0.00 H+0 HETATM 170 H UNK 0 -5.290 6.373 -1.510 0.00 0.00 H+0 HETATM 171 H UNK 0 -7.240 7.793 -0.791 0.00 0.00 H+0 HETATM 172 H UNK 0 -9.508 6.874 -0.902 0.00 0.00 H+0 HETATM 173 H UNK 0 -9.834 4.633 -1.683 0.00 0.00 H+0 HETATM 174 H UNK 0 -7.981 3.238 -2.389 0.00 0.00 H+0 HETATM 175 H UNK 0 -2.489 3.475 -1.725 0.00 0.00 H+0 HETATM 176 H UNK 0 -2.846 -0.090 -1.760 0.00 0.00 H+0 HETATM 177 H UNK 0 -2.175 -0.132 -4.744 0.00 0.00 H+0 HETATM 178 H UNK 0 -2.384 -1.560 -3.744 0.00 0.00 H+0 HETATM 179 H UNK 0 -4.366 -1.361 -5.031 0.00 0.00 H+0 HETATM 180 H UNK 0 -4.760 -0.967 -3.314 0.00 0.00 H+0 HETATM 181 H UNK 0 -5.776 0.731 -4.293 0.00 0.00 H+0 HETATM 182 H UNK 0 -4.710 0.783 -5.637 0.00 0.00 H+0 HETATM 183 H UNK 0 -0.504 1.257 -2.616 0.00 0.00 H+0 HETATM 184 H UNK 0 5.885 -2.802 1.240 0.00 0.00 H+0 HETATM 185 H UNK 0 8.687 -2.091 0.257 0.00 0.00 H+0 HETATM 186 H UNK 0 8.211 -2.344 1.953 0.00 0.00 H+0 HETATM 187 H UNK 0 8.103 -3.691 0.726 0.00 0.00 H+0 HETATM 188 H UNK 0 5.624 -1.685 -1.119 0.00 0.00 H+0 CONECT 1 2 87 88 89 CONECT 2 1 3 90 91 CONECT 3 2 4 5 92 CONECT 4 3 93 94 95 CONECT 5 3 6 96 97 CONECT 6 5 7 98 99 CONECT 7 6 8 100 101 CONECT 8 7 9 102 103 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 104 CONECT 12 11 13 16 105 CONECT 13 12 14 106 107 CONECT 14 13 15 108 109 CONECT 15 14 110 111 CONECT 16 12 17 18 CONECT 17 16 CONECT 18 16 19 112 CONECT 19 18 20 84 113 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 114 CONECT 23 22 24 27 115 CONECT 24 23 25 116 117 CONECT 25 24 26 118 119 CONECT 26 25 120 121 CONECT 27 23 28 29 CONECT 28 27 CONECT 29 27 30 122 CONECT 30 29 31 82 123 CONECT 31 30 32 124 125 CONECT 32 31 33 126 127 CONECT 33 32 34 128 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 41 129 CONECT 37 36 38 130 131 CONECT 38 37 39 40 132 CONECT 39 38 133 134 135 CONECT 40 38 136 137 138 CONECT 41 36 42 139 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 48 140 CONECT 45 44 46 141 142 CONECT 46 45 47 143 144 CONECT 47 46 145 146 CONECT 48 44 49 147 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 55 148 CONECT 52 51 53 149 150 CONECT 53 52 54 151 152 CONECT 54 53 153 154 CONECT 55 51 56 155 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 63 156 CONECT 59 58 60 157 158 CONECT 60 59 61 62 159 CONECT 61 60 160 161 162 CONECT 62 60 163 164 165 CONECT 63 58 64 166 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 74 167 CONECT 67 66 68 168 169 CONECT 68 67 69 73 CONECT 69 68 70 170 CONECT 70 69 71 171 CONECT 71 70 72 172 CONECT 72 71 73 173 CONECT 73 72 68 174 CONECT 74 66 75 175 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 78 81 176 CONECT 78 77 79 177 178 CONECT 79 78 80 179 180 CONECT 80 79 181 182 CONECT 81 77 82 183 CONECT 82 81 83 30 CONECT 83 82 CONECT 84 19 85 86 184 CONECT 85 84 185 186 187 CONECT 86 84 188 CONECT 87 1 CONECT 88 1 CONECT 89 1 CONECT 90 2 CONECT 91 2 CONECT 92 3 CONECT 93 4 CONECT 94 4 CONECT 95 4 CONECT 96 5 CONECT 97 5 CONECT 98 6 CONECT 99 6 CONECT 100 7 CONECT 101 7 CONECT 102 8 CONECT 103 8 CONECT 104 11 CONECT 105 12 CONECT 106 13 CONECT 107 13 CONECT 108 14 CONECT 109 14 CONECT 110 15 CONECT 111 15 CONECT 112 18 CONECT 113 19 CONECT 114 22 CONECT 115 23 CONECT 116 24 CONECT 117 24 CONECT 118 25 CONECT 119 25 CONECT 120 26 CONECT 121 26 CONECT 122 29 CONECT 123 30 CONECT 124 31 CONECT 125 31 CONECT 126 32 CONECT 127 32 CONECT 128 33 CONECT 129 36 CONECT 130 37 CONECT 131 37 CONECT 132 38 CONECT 133 39 CONECT 134 39 CONECT 135 39 CONECT 136 40 CONECT 137 40 CONECT 138 40 CONECT 139 41 CONECT 140 44 CONECT 141 45 CONECT 142 45 CONECT 143 46 CONECT 144 46 CONECT 145 47 CONECT 146 47 CONECT 147 48 CONECT 148 51 CONECT 149 52 CONECT 150 52 CONECT 151 53 CONECT 152 53 CONECT 153 54 CONECT 154 54 CONECT 155 55 CONECT 156 58 CONECT 157 59 CONECT 158 59 CONECT 159 60 CONECT 160 61 CONECT 161 61 CONECT 162 61 CONECT 163 62 CONECT 164 62 CONECT 165 62 CONECT 166 63 CONECT 167 66 CONECT 168 67 CONECT 169 67 CONECT 170 69 CONECT 171 70 CONECT 172 71 CONECT 173 72 CONECT 174 73 CONECT 175 74 CONECT 176 77 CONECT 177 78 CONECT 178 78 CONECT 179 79 CONECT 180 79 CONECT 181 80 CONECT 182 80 CONECT 183 81 CONECT 184 84 CONECT 185 85 CONECT 186 85 CONECT 187 85 CONECT 188 86 MASTER 0 0 0 0 0 0 0 0 188 0 378 0 END SMILES for NP0008575 (Polymyxin T1)[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])([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])C([H])([H])C([H])(C([H])([H])[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 NP0008575 (Polymyxin T1)InChI=1S/C58H102N16O12/c1-8-35(6)14-12-13-17-47(76)65-38(18-24-59)55(83)74-48(36(7)75)58(86)70-42(22-28-63)51(79)69-43-23-29-64-49(77)44(30-33(2)3)71-52(80)40(20-26-61)66-50(78)39(19-25-60)68-56(84)45(31-34(4)5)72-57(85)46(32-37-15-10-9-11-16-37)73-53(81)41(21-27-62)67-54(43)82/h9-11,15-16,33-36,38-46,48,75H,8,12-14,17-32,59-63H2,1-7H3,(H,64,77)(H,65,76)(H,66,78)(H,67,82)(H,68,84)(H,69,79)(H,70,86)(H,71,80)(H,72,85)(H,73,81)(H,74,83)/t35-,36-,38+,39+,40-,41+,42+,43-,44+,45-,46-,48+/m0/s1 3D Structure for NP0008575 (Polymyxin T1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C58H102N16O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1215.5540 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1214.78631 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (6S)-N-[(1R)-3-amino-1-{[(1R,2S)-1-{[(1R)-3-amino-1-{[(3R,6S,9R,12S,15S,18R,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3,12-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]-6-methyloctanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (6S)-N-[(1R)-3-amino-1-{[(1R,2S)-1-{[(1R)-3-amino-1-{[(3R,6S,9R,12S,15S,18R,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3,12-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]-6-methyloctanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)CCCCC(=O)N[C@H](CCN)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CCN)NC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H102N16O12/c1-8-35(6)14-12-13-17-47(76)65-38(18-24-59)55(83)74-48(36(7)75)58(86)70-42(22-28-63)51(79)69-43-23-29-64-49(77)44(30-33(2)3)71-52(80)40(20-26-61)66-50(78)39(19-25-60)68-56(84)45(31-34(4)5)72-57(85)46(32-37-15-10-9-11-16-37)73-53(81)41(21-27-62)67-54(43)82/h9-11,15-16,33-36,38-46,48,75H,8,12-14,17-32,59-63H2,1-7H3,(H,64,77)(H,65,76)(H,66,78)(H,67,82)(H,68,84)(H,69,79)(H,70,86)(H,71,80)(H,72,85)(H,73,81)(H,74,83)/t35-,36-,38+,39+,40-,41+,42+,43-,44+,45-,46-,48+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IQLZHIIINCHIKY-KPIJIBMFSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aromatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA021129 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00018133 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443140 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589157 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
