Showing NP-Card for Polymyxin Ile-E8 (NP0003851)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:24:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003851 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Polymyxin Ile-E8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | N-[3-amino-1-({1-[(3-amino-1-{[6,9,18-tris(2-aminoethyl)-12-(butan-2-yl)-2,5,8,11,14,17,20-heptahydroxy-3-(1-hydroxyethyl)-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-hydroxypropyl}-C-hydroxycarbonimidoyl)propyl]-7-methylnonanimidic acid belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Polymyxin Ile-E8 is found in Bacillus. Based on a literature review very few articles have been published on N-[3-amino-1-({1-[(3-amino-1-{[6,9,18-tris(2-aminoethyl)-12-(butan-2-yl)-2,5,8,11,14,17,20-heptahydroxy-3-(1-hydroxyethyl)-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-hydroxypropyl}-C-hydroxycarbonimidoyl)propyl]-7-methylnonanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0003851 (Polymyxin Ile-E8)
Mrv1652307012117493D
185185 0 0 0 0 999 V2000
13.9921 5.6691 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0828 4.6367 -0.0917 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6204 3.3935 0.5857 C 0 0 2 0 0 0 0 0 0 0 0 0
15.7205 2.3296 0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4693 2.7775 -0.2601 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0840 1.5607 0.4858 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0244 0.7177 -0.1173 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5547 0.2576 -1.4851 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0782 -1.1298 -1.6504 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6976 -1.4894 -1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8036 -0.9776 -2.3900 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2714 -2.5891 -0.7998 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9005 -2.9963 -0.8981 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4880 -4.2379 -0.2250 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6629 -4.1420 1.2908 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1704 -5.3259 1.9712 N 0 0 2 0 0 0 0 0 0 0 0 0
8.0022 -1.8487 -0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5470 -0.7548 -0.2287 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6956 -2.1823 0.0224 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6604 -1.3096 0.5027 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2999 -0.4395 -0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3351 -0.0892 -1.3597 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0035 -0.2157 -0.9720 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6477 0.0192 -1.2151 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1964 -0.9336 -2.3735 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4173 -2.3499 -1.9953 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7577 -2.7678 -0.7973 N 0 0 2 0 0 0 0 0 0 0 0 0
1.7865 -0.2275 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2599 -0.4051 1.1069 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3333 -0.2749 -0.1527 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3759 -0.5316 1.0610 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4800 0.8030 1.8612 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4613 1.7518 1.3045 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1227 2.1833 -0.0330 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0960 2.7567 -0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0631 2.6425 -2.0988 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1951 3.5316 -0.1728 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5743 4.9139 -0.0364 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3505 5.8725 0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3070 5.4824 -1.2971 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3877 3.4480 -0.9182 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6140 2.7575 -0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2194 2.1711 -1.6214 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2365 2.6815 0.6501 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3988 4.0913 1.2066 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1323 4.9655 0.2475 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2933 6.3254 0.6915 N 0 0 2 0 0 0 0 0 0 0 0 0
-7.2440 1.7433 0.9206 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5882 1.6046 0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3543 1.1618 1.5571 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3318 1.8571 -0.6497 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7214 2.3697 -0.1396 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.5589 3.5794 0.6769 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.8040 4.0241 1.2963 N 0 0 2 0 0 0 0 0 0 0 0 0
-9.6078 0.7011 -1.4831 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.0232 -0.3659 -2.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1167 -0.3375 -3.3889 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2944 -1.6100 -1.6500 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1805 -2.7528 -1.3901 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5218 -4.0963 -1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6265 -2.7612 -1.6475 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4226 -1.7600 -0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3135 -1.3003 -0.5946 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7661 -1.9198 0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3268 -1.6712 1.6459 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6083 -2.8394 0.6300 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5996 -3.8179 1.7201 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5952 -4.8561 1.9356 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9741 -4.4266 2.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1055 -5.8378 3.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0657 -3.2916 -0.6349 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7425 -3.6408 -0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5645 -4.8660 -1.2760 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5638 -2.6814 -0.9170 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5980 -1.7840 -2.0771 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8104 -0.8988 -2.2453 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9983 0.0043 -1.1595 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.1719 -2.3022 0.3672 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6195 -1.2629 1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4466 -0.8046 2.0048 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8595 -0.5410 1.7025 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8080 0.5982 1.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1311 -1.4552 2.7677 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3581 5.5530 0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3460 5.5875 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4721 6.6495 -0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2835 4.3687 -1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0318 5.0159 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1898 3.5642 1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7196 1.7095 -0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5908 1.7102 1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7157 2.8547 0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7008 3.5343 -0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9114 2.5611 -1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0583 0.9167 0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8860 1.7599 1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7523 -0.1212 0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0789 1.3085 -0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6505 0.2866 -1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0897 0.9378 -2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5970 -1.5251 -2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6110 -1.8064 -0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9521 -2.9888 -0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5425 -2.9650 -1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2426 -5.0396 -0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5294 -4.6458 -0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7546 -4.0123 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0967 -3.2640 1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5250 -5.7940 1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5693 -5.0284 2.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4198 -3.2051 -0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7255 -1.9382 0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3531 0.4353 -2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4616 1.0179 -1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9243 -0.6933 -3.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2133 -0.6414 -2.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5100 -2.5980 -1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0229 -2.9711 -2.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4235 -2.8804 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1502 -3.5977 -0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0264 -0.1277 -1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3959 -1.0619 1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5952 0.5805 2.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5713 1.2378 1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5782 2.6660 1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4993 1.3292 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1340 2.0427 -0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2972 3.1599 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5491 4.8047 0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3872 5.9584 0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1802 5.6413 1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8389 6.8789 0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1883 5.6943 -1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3901 3.9916 -1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2987 2.3327 1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1558 3.9234 2.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5497 4.4840 1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4154 5.0568 -0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0593 4.5838 -0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2217 6.6996 0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5298 6.9625 0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9341 0.8857 1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9563 2.7126 -1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2688 2.6732 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3163 1.5419 0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7584 3.6060 1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3321 4.4906 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7824 5.0456 1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8587 3.5203 2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7037 0.7799 -1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6126 -1.9028 -2.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2940 -2.5348 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3104 -4.8615 -1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1756 -4.4247 -2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7217 -4.1815 -0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9163 -2.6289 -2.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0076 -3.7782 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0327 -1.0799 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1872 -2.3180 -0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7627 -1.2966 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9732 -0.2767 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7130 -2.1190 0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5434 -4.2774 1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5931 -3.1351 2.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6441 -5.5612 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6044 -3.9763 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9119 -3.7654 3.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5466 -5.3267 2.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6783 -5.2211 3.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2725 -6.4379 2.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9269 -6.4456 3.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7731 -3.3528 -1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6986 -3.4103 -1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6650 -2.4739 -2.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6656 -1.2585 -2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6702 -1.4862 -2.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5750 -0.2338 -3.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6317 -0.3277 -0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0489 0.1689 -0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3903 -3.1593 1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8243 -0.1503 2.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8154 0.3807 2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8374 1.0531 0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3541 1.3954 2.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3064 -2.0299 2.8693 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 1 0 0 0 0
10 11 2 0 0 0 0
10 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
15 16 1 0 0 0 0
13 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
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20 21 1 0 0 0 0
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21 23 1 0 0 0 0
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66 71 1 0 0 0 0
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72 73 2 0 0 0 0
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74 75 1 0 0 0 0
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76 77 1 0 0 0 0
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78 79 1 0 0 0 0
79 80 2 0 0 0 0
20 81 1 0 0 0 0
81 82 1 0 0 0 0
81 83 1 0 0 0 0
79 31 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
2 87 1 0 0 0 0
2 88 1 0 0 0 0
3 89 1 1 0 0 0
4 90 1 0 0 0 0
4 91 1 0 0 0 0
4 92 1 0 0 0 0
5 93 1 0 0 0 0
5 94 1 0 0 0 0
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7 97 1 0 0 0 0
7 98 1 0 0 0 0
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9101 1 0 0 0 0
9102 1 0 0 0 0
12103 1 0 0 0 0
13104 1 6 0 0 0
14105 1 0 0 0 0
14106 1 0 0 0 0
15107 1 0 0 0 0
15108 1 0 0 0 0
16109 1 0 0 0 0
16110 1 0 0 0 0
19111 1 0 0 0 0
20112 1 1 0 0 0
23113 1 0 0 0 0
24114 1 6 0 0 0
25115 1 0 0 0 0
25116 1 0 0 0 0
26117 1 0 0 0 0
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27119 1 0 0 0 0
27120 1 0 0 0 0
30121 1 0 0 0 0
31122 1 1 0 0 0
32123 1 0 0 0 0
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33125 1 0 0 0 0
33126 1 0 0 0 0
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37128 1 1 0 0 0
38129 1 1 0 0 0
39130 1 0 0 0 0
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39132 1 0 0 0 0
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41134 1 0 0 0 0
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78180 1 0 0 0 0
81181 1 1 0 0 0
82182 1 0 0 0 0
82183 1 0 0 0 0
82184 1 0 0 0 0
83185 1 0 0 0 0
M END
3D MOL for NP0003851 (Polymyxin Ile-E8)
RDKit 3D
185185 0 0 0 0 0 0 0 0999 V2000
13.9921 5.6691 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0828 4.6367 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6204 3.3935 0.5857 C 0 0 2 0 0 0 0 0 0 0 0 0
15.7205 2.3296 0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4693 2.7775 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0840 1.5607 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0244 0.7177 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5547 0.2576 -1.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0782 -1.1298 -1.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
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83185 1 0
M END
3D SDF for NP0003851 (Polymyxin Ile-E8)
Mrv1652307012117493D
185185 0 0 0 0 999 V2000
13.9921 5.6691 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0828 4.6367 -0.0917 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6204 3.3935 0.5857 C 0 0 2 0 0 0 0 0 0 0 0 0
15.7205 2.3296 0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4693 2.7775 -0.2601 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0840 1.5607 0.4858 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0244 0.7177 -0.1173 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5547 0.2576 -1.4851 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0782 -1.1298 -1.6504 C 0 0 1 0 0 0 0 0 0 0 0 0
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8.6629 -4.1420 1.2908 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1704 -5.3259 1.9712 N 0 0 2 0 0 0 0 0 0 0 0 0
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-6.5952 -4.8561 1.9356 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9741 -4.4266 2.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1055 -5.8378 3.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0657 -3.2916 -0.6349 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7425 -3.6408 -0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5645 -4.8660 -1.2760 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5638 -2.6814 -0.9170 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5980 -1.7840 -2.0771 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8104 -0.8988 -2.2453 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9983 0.0043 -1.1595 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.1719 -2.3022 0.3672 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6195 -1.2629 1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4466 -0.8046 2.0048 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8595 -0.5410 1.7025 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8080 0.5982 1.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1311 -1.4552 2.7677 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3581 5.5530 0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3460 5.5875 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4721 6.6495 -0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2835 4.3687 -1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0318 5.0159 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1898 3.5642 1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7196 1.7095 -0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5908 1.7102 1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7157 2.8547 0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7008 3.5343 -0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9114 2.5611 -1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0583 0.9167 0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8860 1.7599 1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7523 -0.1212 0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0789 1.3085 -0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6505 0.2866 -1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0897 0.9378 -2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5970 -1.5251 -2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6110 -1.8064 -0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9521 -2.9888 -0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5425 -2.9650 -1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2426 -5.0396 -0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5294 -4.6458 -0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7546 -4.0123 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0967 -3.2640 1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5250 -5.7940 1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5693 -5.0284 2.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4198 -3.2051 -0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7255 -1.9382 0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3531 0.4353 -2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4616 1.0179 -1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9243 -0.6933 -3.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2133 -0.6414 -2.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5100 -2.5980 -1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0229 -2.9711 -2.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4235 -2.8804 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1502 -3.5977 -0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0264 -0.1277 -1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3959 -1.0619 1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5952 0.5805 2.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5713 1.2378 1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5782 2.6660 1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4993 1.3292 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1340 2.0427 -0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2972 3.1599 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5491 4.8047 0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3872 5.9584 0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1802 5.6413 1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8389 6.8789 0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1883 5.6943 -1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3901 3.9916 -1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2987 2.3327 1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1558 3.9234 2.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5497 4.4840 1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4154 5.0568 -0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0593 4.5838 -0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2217 6.6996 0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5298 6.9625 0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9341 0.8857 1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9563 2.7126 -1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2688 2.6732 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3163 1.5419 0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7584 3.6060 1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3321 4.4906 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7824 5.0456 1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8587 3.5203 2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7037 0.7799 -1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6126 -1.9028 -2.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2940 -2.5348 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3104 -4.8615 -1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1756 -4.4247 -2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7217 -4.1815 -0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9163 -2.6289 -2.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0076 -3.7782 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0327 -1.0799 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1872 -2.3180 -0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7627 -1.2966 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9732 -0.2767 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7130 -2.1190 0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5434 -4.2774 1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5931 -3.1351 2.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6441 -5.5612 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6044 -3.9763 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9119 -3.7654 3.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5466 -5.3267 2.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6783 -5.2211 3.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2725 -6.4379 2.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9269 -6.4456 3.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7731 -3.3528 -1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6986 -3.4103 -1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6650 -2.4739 -2.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6656 -1.2585 -2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6702 -1.4862 -2.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5750 -0.2338 -3.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6317 -0.3277 -0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0489 0.1689 -0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3903 -3.1593 1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8243 -0.1503 2.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8154 0.3807 2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8374 1.0531 0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3541 1.3954 2.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3064 -2.0299 2.8693 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 1 0 0 0 0
10 11 2 0 0 0 0
10 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
15 16 1 0 0 0 0
13 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 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
26 27 1 0 0 0 0
24 28 1 0 0 0 0
28 29 2 0 0 0 0
28 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 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
37 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
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
59 61 1 0 0 0 0
61 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 1 0 0 0 0
68 70 1 0 0 0 0
66 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
74 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
20 81 1 0 0 0 0
81 82 1 0 0 0 0
81 83 1 0 0 0 0
79 31 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
2 87 1 0 0 0 0
2 88 1 0 0 0 0
3 89 1 1 0 0 0
4 90 1 0 0 0 0
4 91 1 0 0 0 0
4 92 1 0 0 0 0
5 93 1 0 0 0 0
5 94 1 0 0 0 0
6 95 1 0 0 0 0
6 96 1 0 0 0 0
7 97 1 0 0 0 0
7 98 1 0 0 0 0
8 99 1 0 0 0 0
8100 1 0 0 0 0
9101 1 0 0 0 0
9102 1 0 0 0 0
12103 1 0 0 0 0
13104 1 6 0 0 0
14105 1 0 0 0 0
14106 1 0 0 0 0
15107 1 0 0 0 0
15108 1 0 0 0 0
16109 1 0 0 0 0
16110 1 0 0 0 0
19111 1 0 0 0 0
20112 1 1 0 0 0
23113 1 0 0 0 0
24114 1 6 0 0 0
25115 1 0 0 0 0
25116 1 0 0 0 0
26117 1 0 0 0 0
26118 1 0 0 0 0
27119 1 0 0 0 0
27120 1 0 0 0 0
30121 1 0 0 0 0
31122 1 1 0 0 0
32123 1 0 0 0 0
32124 1 0 0 0 0
33125 1 0 0 0 0
33126 1 0 0 0 0
34127 1 0 0 0 0
37128 1 1 0 0 0
38129 1 1 0 0 0
39130 1 0 0 0 0
39131 1 0 0 0 0
39132 1 0 0 0 0
40133 1 0 0 0 0
41134 1 0 0 0 0
44135 1 1 0 0 0
45136 1 0 0 0 0
45137 1 0 0 0 0
46138 1 0 0 0 0
46139 1 0 0 0 0
47140 1 0 0 0 0
47141 1 0 0 0 0
48142 1 0 0 0 0
51143 1 6 0 0 0
52144 1 0 0 0 0
52145 1 0 0 0 0
53146 1 0 0 0 0
53147 1 0 0 0 0
54148 1 0 0 0 0
54149 1 0 0 0 0
55150 1 0 0 0 0
58151 1 6 0 0 0
59152 1 1 0 0 0
60153 1 0 0 0 0
60154 1 0 0 0 0
60155 1 0 0 0 0
61156 1 0 0 0 0
61157 1 0 0 0 0
62158 1 0 0 0 0
62159 1 0 0 0 0
62160 1 0 0 0 0
63161 1 0 0 0 0
66162 1 1 0 0 0
67163 1 0 0 0 0
67164 1 0 0 0 0
68165 1 6 0 0 0
69166 1 0 0 0 0
69167 1 0 0 0 0
69168 1 0 0 0 0
70169 1 0 0 0 0
70170 1 0 0 0 0
70171 1 0 0 0 0
71172 1 0 0 0 0
74173 1 6 0 0 0
75174 1 0 0 0 0
75175 1 0 0 0 0
76176 1 0 0 0 0
76177 1 0 0 0 0
77178 1 0 0 0 0
77179 1 0 0 0 0
78180 1 0 0 0 0
81181 1 1 0 0 0
82182 1 0 0 0 0
82183 1 0 0 0 0
82184 1 0 0 0 0
83185 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003851
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(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])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H102N16O13/c1-9-30(5)14-12-11-13-15-41(73)61-34(16-22-55)49(78)70-44(33(8)72)54(83)66-37(19-25-58)46(75)64-39-21-27-60-52(81)43(32(7)71)69-50(79)38(20-26-59)63-45(74)36(18-24-57)65-53(82)42(31(6)10-2)68-51(80)40(28-29(3)4)67-47(76)35(17-23-56)62-48(39)77/h29-40,42-44,71-72H,9-28,55-59H2,1-8H3,(H,60,81)(H,61,73)(H,62,77)(H,63,74)(H,64,75)(H,65,82)(H,66,83)(H,67,76)(H,68,80)(H,69,79)(H,70,78)/t30-,31+,32-,33-,34-,35+,36-,37-,38+,39-,40+,42-,43+,44-/m0/s1
> <INCHI_KEY>
ZQDODKJTNPWCKJ-UHFFFAOYSA-N
> <FORMULA>
C54H102N16O13
> <MOLECULAR_WEIGHT>
1183.509
> <EXACT_MASS>
1182.781227408
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
185
> <JCHEM_AVERAGE_POLARIZABILITY>
129.4268481183172
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(7S)-N-[(1S)-3-amino-1-{[(1S,2S)-1-{[(1S)-3-amino-1-{[(3R,6R,9S,12S,15R,21S)-6,9,18-tris(2-aminoethyl)-12-(butan-2-yl)-3-[(1S)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]-7-methylnonanamide
> <ALOGPS_LOGP>
-0.75
> <JCHEM_LOGP>
-7.128864424333335
> <ALOGPS_LOGS>
-3.98
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
5
> <JCHEM_PKA>
12.039082023147834
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.567106451268934
> <JCHEM_PKA_STRONGEST_BASIC>
10.230051379377977
> <JCHEM_POLAR_SURFACE_AREA>
490.6599999999998
> <JCHEM_REFRACTIVITY>
306.7941000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.24e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(7S)-N-[(1S)-3-amino-1-{[(1S,2S)-1-{[(1S)-3-amino-1-{[(3R,6R,9S,12S,15R,21S)-6,9,18-tris(2-aminoethyl)-3-[(1S)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-12-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]-7-methylnonanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003851 (Polymyxin Ile-E8)
RDKit 3D
185185 0 0 0 0 0 0 0 0999 V2000
13.9921 5.6691 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0828 4.6367 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6204 3.3935 0.5857 C 0 0 2 0 0 0 0 0 0 0 0 0
15.7205 2.3296 0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4693 2.7775 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0840 1.5607 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0244 0.7177 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5547 0.2576 -1.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0782 -1.1298 -1.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6976 -1.4894 -1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8036 -0.9776 -2.3900 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2714 -2.5891 -0.7998 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9005 -2.9963 -0.8981 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4880 -4.2379 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6629 -4.1420 1.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1704 -5.3259 1.9712 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0022 -1.8487 -0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5470 -0.7548 -0.2287 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6956 -2.1823 0.0224 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6604 -1.3096 0.5027 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2999 -0.4395 -0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3351 -0.0892 -1.3597 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0035 -0.2157 -0.9720 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6477 0.0192 -1.2151 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1964 -0.9336 -2.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4173 -2.3499 -1.9953 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7577 -2.7678 -0.7973 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7865 -0.2275 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2599 -0.4051 1.1069 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3333 -0.2749 -0.1527 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3759 -0.5316 1.0610 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4800 0.8030 1.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4613 1.7518 1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1227 2.1833 -0.0330 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0960 2.7567 -0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0631 2.6425 -2.0988 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1951 3.5316 -0.1728 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5743 4.9139 -0.0364 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3505 5.8725 0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3070 5.4824 -1.2971 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3877 3.4480 -0.9182 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6140 2.7575 -0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2194 2.1711 -1.6214 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2365 2.6815 0.6501 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0003851 (Polymyxin Ile-E8)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 13.992 5.669 -0.071 0.00 0.00 C+0 HETATM 2 C UNK 0 15.083 4.637 -0.092 0.00 0.00 C+0 HETATM 3 C UNK 0 14.620 3.393 0.586 0.00 0.00 C+0 HETATM 4 C UNK 0 15.720 2.330 0.600 0.00 0.00 C+0 HETATM 5 C UNK 0 13.469 2.777 -0.260 0.00 0.00 C+0 HETATM 6 C UNK 0 13.084 1.561 0.486 0.00 0.00 C+0 HETATM 7 C UNK 0 12.024 0.718 -0.117 0.00 0.00 C+0 HETATM 8 C UNK 0 12.555 0.258 -1.485 0.00 0.00 C+0 HETATM 9 C UNK 0 12.078 -1.130 -1.650 0.00 0.00 C+0 HETATM 10 C UNK 0 10.698 -1.489 -1.684 0.00 0.00 C+0 HETATM 11 O UNK 0 9.804 -0.978 -2.390 0.00 0.00 O+0 HETATM 12 N UNK 0 10.271 -2.589 -0.800 0.00 0.00 N+0 HETATM 13 C UNK 0 8.900 -2.996 -0.898 0.00 0.00 C+0 HETATM 14 C UNK 0 8.488 -4.238 -0.225 0.00 0.00 C+0 HETATM 15 C UNK 0 8.663 -4.142 1.291 0.00 0.00 C+0 HETATM 16 N UNK 0 8.170 -5.326 1.971 0.00 0.00 N+0 HETATM 17 C UNK 0 8.002 -1.849 -0.319 0.00 0.00 C+0 HETATM 18 O UNK 0 8.547 -0.755 -0.229 0.00 0.00 O+0 HETATM 19 N UNK 0 6.696 -2.182 0.022 0.00 0.00 N+0 HETATM 20 C UNK 0 5.660 -1.310 0.503 0.00 0.00 C+0 HETATM 21 C UNK 0 5.300 -0.440 -0.741 0.00 0.00 C+0 HETATM 22 O UNK 0 6.335 -0.089 -1.360 0.00 0.00 O+0 HETATM 23 N UNK 0 4.003 -0.216 -0.972 0.00 0.00 N+0 HETATM 24 C UNK 0 2.648 0.019 -1.215 0.00 0.00 C+0 HETATM 25 C UNK 0 2.196 -0.934 -2.373 0.00 0.00 C+0 HETATM 26 C UNK 0 2.417 -2.350 -1.995 0.00 0.00 C+0 HETATM 27 N UNK 0 1.758 -2.768 -0.797 0.00 0.00 N+0 HETATM 28 C UNK 0 1.787 -0.228 -0.032 0.00 0.00 C+0 HETATM 29 O UNK 0 2.260 -0.405 1.107 0.00 0.00 O+0 HETATM 30 N UNK 0 0.333 -0.275 -0.153 0.00 0.00 N+0 HETATM 31 C UNK 0 -0.376 -0.532 1.061 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.480 0.803 1.861 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.461 1.752 1.305 0.00 0.00 C+0 HETATM 34 N UNK 0 -1.123 2.183 -0.033 0.00 0.00 N+0 HETATM 35 C UNK 0 -2.096 2.757 -0.870 0.00 0.00 C+0 HETATM 36 O UNK 0 -2.063 2.643 -2.099 0.00 0.00 O+0 HETATM 37 C UNK 0 -3.195 3.532 -0.173 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.574 4.914 -0.036 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.350 5.872 0.771 0.00 0.00 C+0 HETATM 40 O UNK 0 -2.307 5.482 -1.297 0.00 0.00 O+0 HETATM 41 N UNK 0 -4.388 3.448 -0.918 0.00 0.00 N+0 HETATM 42 C UNK 0 -5.614 2.757 -0.703 0.00 0.00 C+0 HETATM 43 O UNK 0 -6.219 2.171 -1.621 0.00 0.00 O+0 HETATM 44 C UNK 0 -6.237 2.682 0.650 0.00 0.00 C+0 HETATM 45 C UNK 0 -6.399 4.091 1.207 0.00 0.00 C+0 HETATM 46 C UNK 0 -7.132 4.965 0.248 0.00 0.00 C+0 HETATM 47 N UNK 0 -7.293 6.325 0.692 0.00 0.00 N+0 HETATM 48 N UNK 0 -7.244 1.743 0.921 0.00 0.00 N+0 HETATM 49 C UNK 0 -8.588 1.605 0.592 0.00 0.00 C+0 HETATM 50 O UNK 0 -9.354 1.162 1.557 0.00 0.00 O+0 HETATM 51 C UNK 0 -9.332 1.857 -0.650 0.00 0.00 C+0 HETATM 52 C UNK 0 -10.721 2.370 -0.140 0.00 0.00 C+0 HETATM 53 C UNK 0 -10.559 3.579 0.677 0.00 0.00 C+0 HETATM 54 N UNK 0 -11.804 4.024 1.296 0.00 0.00 N+0 HETATM 55 N UNK 0 -9.608 0.701 -1.483 0.00 0.00 N+0 HETATM 56 C UNK 0 -9.023 -0.366 -2.028 0.00 0.00 C+0 HETATM 57 O UNK 0 -9.117 -0.338 -3.389 0.00 0.00 O+0 HETATM 58 C UNK 0 -8.294 -1.610 -1.650 0.00 0.00 C+0 HETATM 59 C UNK 0 -9.181 -2.753 -1.390 0.00 0.00 C+0 HETATM 60 C UNK 0 -8.522 -4.096 -1.256 0.00 0.00 C+0 HETATM 61 C UNK 0 -10.627 -2.761 -1.648 0.00 0.00 C+0 HETATM 62 C UNK 0 -11.423 -1.760 -0.807 0.00 0.00 C+0 HETATM 63 N UNK 0 -7.314 -1.300 -0.595 0.00 0.00 N+0 HETATM 64 C UNK 0 -6.766 -1.920 0.502 0.00 0.00 C+0 HETATM 65 O UNK 0 -7.327 -1.671 1.646 0.00 0.00 O+0 HETATM 66 C UNK 0 -5.608 -2.839 0.630 0.00 0.00 C+0 HETATM 67 C UNK 0 -5.600 -3.818 1.720 0.00 0.00 C+0 HETATM 68 C UNK 0 -6.595 -4.856 1.936 0.00 0.00 C+0 HETATM 69 C UNK 0 -7.974 -4.427 2.275 0.00 0.00 C+0 HETATM 70 C UNK 0 -6.106 -5.838 3.025 0.00 0.00 C+0 HETATM 71 N UNK 0 -5.066 -3.292 -0.635 0.00 0.00 N+0 HETATM 72 C UNK 0 -3.743 -3.641 -0.949 0.00 0.00 C+0 HETATM 73 O UNK 0 -3.564 -4.866 -1.276 0.00 0.00 O+0 HETATM 74 C UNK 0 -2.564 -2.681 -0.917 0.00 0.00 C+0 HETATM 75 C UNK 0 -2.598 -1.784 -2.077 0.00 0.00 C+0 HETATM 76 C UNK 0 -3.810 -0.899 -2.245 0.00 0.00 C+0 HETATM 77 N UNK 0 -3.998 0.004 -1.159 0.00 0.00 N+0 HETATM 78 N UNK 0 -2.172 -2.302 0.367 0.00 0.00 N+0 HETATM 79 C UNK 0 -1.619 -1.263 1.071 0.00 0.00 C+0 HETATM 80 O UNK 0 -2.447 -0.805 2.005 0.00 0.00 O+0 HETATM 81 C UNK 0 5.859 -0.541 1.702 0.00 0.00 C+0 HETATM 82 C UNK 0 6.808 0.598 1.690 0.00 0.00 C+0 HETATM 83 O UNK 0 6.131 -1.455 2.768 0.00 0.00 O+0 HETATM 84 H UNK 0 13.358 5.553 0.849 0.00 0.00 H+0 HETATM 85 H UNK 0 13.346 5.588 -0.946 0.00 0.00 H+0 HETATM 86 H UNK 0 14.472 6.649 -0.039 0.00 0.00 H+0 HETATM 87 H UNK 0 15.284 4.369 -1.172 0.00 0.00 H+0 HETATM 88 H UNK 0 16.032 5.016 0.348 0.00 0.00 H+0 HETATM 89 H UNK 0 14.190 3.564 1.571 0.00 0.00 H+0 HETATM 90 H UNK 0 15.720 1.710 -0.294 0.00 0.00 H+0 HETATM 91 H UNK 0 15.591 1.710 1.501 0.00 0.00 H+0 HETATM 92 H UNK 0 16.716 2.855 0.639 0.00 0.00 H+0 HETATM 93 H UNK 0 12.701 3.534 -0.392 0.00 0.00 H+0 HETATM 94 H UNK 0 13.911 2.561 -1.284 0.00 0.00 H+0 HETATM 95 H UNK 0 14.058 0.917 0.552 0.00 0.00 H+0 HETATM 96 H UNK 0 12.886 1.760 1.553 0.00 0.00 H+0 HETATM 97 H UNK 0 11.752 -0.121 0.516 0.00 0.00 H+0 HETATM 98 H UNK 0 11.079 1.309 -0.302 0.00 0.00 H+0 HETATM 99 H UNK 0 13.650 0.287 -1.476 0.00 0.00 H+0 HETATM 100 H UNK 0 12.090 0.938 -2.256 0.00 0.00 H+0 HETATM 101 H UNK 0 12.597 -1.525 -2.619 0.00 0.00 H+0 HETATM 102 H UNK 0 12.611 -1.806 -0.899 0.00 0.00 H+0 HETATM 103 H UNK 0 10.952 -2.989 -0.162 0.00 0.00 H+0 HETATM 104 H UNK 0 8.543 -2.965 -1.957 0.00 0.00 H+0 HETATM 105 H UNK 0 9.243 -5.040 -0.526 0.00 0.00 H+0 HETATM 106 H UNK 0 7.529 -4.646 -0.534 0.00 0.00 H+0 HETATM 107 H UNK 0 9.755 -4.012 1.532 0.00 0.00 H+0 HETATM 108 H UNK 0 8.097 -3.264 1.666 0.00 0.00 H+0 HETATM 109 H UNK 0 7.525 -5.794 1.262 0.00 0.00 H+0 HETATM 110 H UNK 0 7.569 -5.028 2.802 0.00 0.00 H+0 HETATM 111 H UNK 0 6.420 -3.205 -0.087 0.00 0.00 H+0 HETATM 112 H UNK 0 4.726 -1.938 0.627 0.00 0.00 H+0 HETATM 113 H UNK 0 4.353 0.435 -2.126 0.00 0.00 H+0 HETATM 114 H UNK 0 2.462 1.018 -1.658 0.00 0.00 H+0 HETATM 115 H UNK 0 2.924 -0.693 -3.213 0.00 0.00 H+0 HETATM 116 H UNK 0 1.213 -0.641 -2.696 0.00 0.00 H+0 HETATM 117 H UNK 0 3.510 -2.598 -1.892 0.00 0.00 H+0 HETATM 118 H UNK 0 2.023 -2.971 -2.817 0.00 0.00 H+0 HETATM 119 H UNK 0 2.424 -2.880 0.014 0.00 0.00 H+0 HETATM 120 H UNK 0 1.150 -3.598 -0.917 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.026 -0.128 -1.098 0.00 0.00 H+0 HETATM 122 H UNK 0 0.396 -1.062 1.752 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.595 0.581 2.911 0.00 0.00 H+0 HETATM 124 H UNK 0 0.571 1.238 1.707 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.578 2.666 1.968 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.499 1.329 1.235 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.134 2.043 -0.303 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.297 3.160 0.880 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.549 4.805 0.428 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.387 5.958 0.490 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.180 5.641 1.858 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.839 6.879 0.614 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.188 5.694 -1.735 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.390 3.992 -1.853 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.299 2.333 1.274 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.156 3.923 2.073 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.550 4.484 1.693 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.415 5.057 -0.655 0.00 0.00 H+0 HETATM 139 H UNK 0 -8.059 4.584 -0.125 0.00 0.00 H+0 HETATM 140 H UNK 0 -8.222 6.700 0.451 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.530 6.963 0.333 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.934 0.886 1.581 0.00 0.00 H+0 HETATM 143 H UNK 0 -8.956 2.713 -1.245 0.00 0.00 H+0 HETATM 144 H UNK 0 -11.269 2.673 -1.107 0.00 0.00 H+0 HETATM 145 H UNK 0 -11.316 1.542 0.258 0.00 0.00 H+0 HETATM 146 H UNK 0 -9.758 3.606 1.396 0.00 0.00 H+0 HETATM 147 H UNK 0 -10.332 4.491 -0.005 0.00 0.00 H+0 HETATM 148 H UNK 0 -11.782 5.046 1.552 0.00 0.00 H+0 HETATM 149 H UNK 0 -11.859 3.520 2.237 0.00 0.00 H+0 HETATM 150 H UNK 0 -10.704 0.780 -1.785 0.00 0.00 H+0 HETATM 151 H UNK 0 -7.613 -1.903 -2.507 0.00 0.00 H+0 HETATM 152 H UNK 0 -9.294 -2.535 -0.138 0.00 0.00 H+0 HETATM 153 H UNK 0 -9.310 -4.862 -1.039 0.00 0.00 H+0 HETATM 154 H UNK 0 -8.176 -4.425 -2.300 0.00 0.00 H+0 HETATM 155 H UNK 0 -7.722 -4.181 -0.570 0.00 0.00 H+0 HETATM 156 H UNK 0 -10.916 -2.629 -2.709 0.00 0.00 H+0 HETATM 157 H UNK 0 -11.008 -3.778 -1.373 0.00 0.00 H+0 HETATM 158 H UNK 0 -12.033 -1.080 -1.418 0.00 0.00 H+0 HETATM 159 H UNK 0 -12.187 -2.318 -0.180 0.00 0.00 H+0 HETATM 160 H UNK 0 -10.763 -1.297 -0.057 0.00 0.00 H+0 HETATM 161 H UNK 0 -6.973 -0.277 -0.772 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.713 -2.119 0.966 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.543 -4.277 1.860 0.00 0.00 H+0 HETATM 164 H UNK 0 -5.593 -3.135 2.696 0.00 0.00 H+0 HETATM 165 H UNK 0 -6.644 -5.561 1.020 0.00 0.00 H+0 HETATM 166 H UNK 0 -8.604 -3.976 1.554 0.00 0.00 H+0 HETATM 167 H UNK 0 -7.912 -3.765 3.206 0.00 0.00 H+0 HETATM 168 H UNK 0 -8.547 -5.327 2.724 0.00 0.00 H+0 HETATM 169 H UNK 0 -5.678 -5.221 3.825 0.00 0.00 H+0 HETATM 170 H UNK 0 -5.272 -6.438 2.606 0.00 0.00 H+0 HETATM 171 H UNK 0 -6.927 -6.446 3.395 0.00 0.00 H+0 HETATM 172 H UNK 0 -5.773 -3.353 -1.435 0.00 0.00 H+0 HETATM 173 H UNK 0 -1.699 -3.410 -1.217 0.00 0.00 H+0 HETATM 174 H UNK 0 -2.665 -2.474 -2.983 0.00 0.00 H+0 HETATM 175 H UNK 0 -1.666 -1.258 -2.225 0.00 0.00 H+0 HETATM 176 H UNK 0 -4.670 -1.486 -2.564 0.00 0.00 H+0 HETATM 177 H UNK 0 -3.575 -0.234 -3.132 0.00 0.00 H+0 HETATM 178 H UNK 0 -4.632 -0.328 -0.455 0.00 0.00 H+0 HETATM 179 H UNK 0 -3.049 0.169 -0.753 0.00 0.00 H+0 HETATM 180 H UNK 0 -2.390 -3.159 1.068 0.00 0.00 H+0 HETATM 181 H UNK 0 4.824 -0.150 2.047 0.00 0.00 H+0 HETATM 182 H UNK 0 7.815 0.381 2.090 0.00 0.00 H+0 HETATM 183 H UNK 0 6.837 1.053 0.673 0.00 0.00 H+0 HETATM 184 H UNK 0 6.354 1.395 2.364 0.00 0.00 H+0 HETATM 185 H UNK 0 5.306 -2.030 2.869 0.00 0.00 H+0 CONECT 1 2 84 85 86 CONECT 2 1 3 87 88 CONECT 3 2 4 5 89 CONECT 4 3 90 91 92 CONECT 5 3 6 93 94 CONECT 6 5 7 95 96 CONECT 7 6 8 97 98 CONECT 8 7 9 99 100 CONECT 9 8 10 101 102 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 103 CONECT 13 12 14 17 104 CONECT 14 13 15 105 106 CONECT 15 14 16 107 108 CONECT 16 15 109 110 CONECT 17 13 18 19 CONECT 18 17 CONECT 19 17 20 111 CONECT 20 19 21 81 112 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 113 CONECT 24 23 25 28 114 CONECT 25 24 26 115 116 CONECT 26 25 27 117 118 CONECT 27 26 119 120 CONECT 28 24 29 30 CONECT 29 28 CONECT 30 28 31 121 CONECT 31 30 32 79 122 CONECT 32 31 33 123 124 CONECT 33 32 34 125 126 CONECT 34 33 35 127 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 41 128 CONECT 38 37 39 40 129 CONECT 39 38 130 131 132 CONECT 40 38 133 CONECT 41 37 42 134 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 48 135 CONECT 45 44 46 136 137 CONECT 46 45 47 138 139 CONECT 47 46 140 141 CONECT 48 44 49 142 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 55 143 CONECT 52 51 53 144 145 CONECT 53 52 54 146 147 CONECT 54 53 148 149 CONECT 55 51 56 150 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 63 151 CONECT 59 58 60 61 152 CONECT 60 59 153 154 155 CONECT 61 59 62 156 157 CONECT 62 61 158 159 160 CONECT 63 58 64 161 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 71 162 CONECT 67 66 68 163 164 CONECT 68 67 69 70 165 CONECT 69 68 166 167 168 CONECT 70 68 169 170 171 CONECT 71 66 72 172 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 78 173 CONECT 75 74 76 174 175 CONECT 76 75 77 176 177 CONECT 77 76 178 179 CONECT 78 74 79 180 CONECT 79 78 80 31 CONECT 80 79 CONECT 81 20 82 83 181 CONECT 82 81 182 183 184 CONECT 83 81 185 CONECT 84 1 CONECT 85 1 CONECT 86 1 CONECT 87 2 CONECT 88 2 CONECT 89 3 CONECT 90 4 CONECT 91 4 CONECT 92 4 CONECT 93 5 CONECT 94 5 CONECT 95 6 CONECT 96 6 CONECT 97 7 CONECT 98 7 CONECT 99 8 CONECT 100 8 CONECT 101 9 CONECT 102 9 CONECT 103 12 CONECT 104 13 CONECT 105 14 CONECT 106 14 CONECT 107 15 CONECT 108 15 CONECT 109 16 CONECT 110 16 CONECT 111 19 CONECT 112 20 CONECT 113 23 CONECT 114 24 CONECT 115 25 CONECT 116 25 CONECT 117 26 CONECT 118 26 CONECT 119 27 CONECT 120 27 CONECT 121 30 CONECT 122 31 CONECT 123 32 CONECT 124 32 CONECT 125 33 CONECT 126 33 CONECT 127 34 CONECT 128 37 CONECT 129 38 CONECT 130 39 CONECT 131 39 CONECT 132 39 CONECT 133 40 CONECT 134 41 CONECT 135 44 CONECT 136 45 CONECT 137 45 CONECT 138 46 CONECT 139 46 CONECT 140 47 CONECT 141 47 CONECT 142 48 CONECT 143 51 CONECT 144 52 CONECT 145 52 CONECT 146 53 CONECT 147 53 CONECT 148 54 CONECT 149 54 CONECT 150 55 CONECT 151 58 CONECT 152 59 CONECT 153 60 CONECT 154 60 CONECT 155 60 CONECT 156 61 CONECT 157 61 CONECT 158 62 CONECT 159 62 CONECT 160 62 CONECT 161 63 CONECT 162 66 CONECT 163 67 CONECT 164 67 CONECT 165 68 CONECT 166 69 CONECT 167 69 CONECT 168 69 CONECT 169 70 CONECT 170 70 CONECT 171 70 CONECT 172 71 CONECT 173 74 CONECT 174 75 CONECT 175 75 CONECT 176 76 CONECT 177 76 CONECT 178 77 CONECT 179 77 CONECT 180 78 CONECT 181 81 CONECT 182 82 CONECT 183 82 CONECT 184 82 CONECT 185 83 MASTER 0 0 0 0 0 0 0 0 185 0 370 0 END SMILES for NP0003851 (Polymyxin Ile-E8)[H]O[C@@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(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])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])N([H])[H] INCHI for NP0003851 (Polymyxin Ile-E8)InChI=1S/C54H102N16O13/c1-9-30(5)14-12-11-13-15-41(73)61-34(16-22-55)49(78)70-44(33(8)72)54(83)66-37(19-25-58)46(75)64-39-21-27-60-52(81)43(32(7)71)69-50(79)38(20-26-59)63-45(74)36(18-24-57)65-53(82)42(31(6)10-2)68-51(80)40(28-29(3)4)67-47(76)35(17-23-56)62-48(39)77/h29-40,42-44,71-72H,9-28,55-59H2,1-8H3,(H,60,81)(H,61,73)(H,62,77)(H,63,74)(H,64,75)(H,65,82)(H,66,83)(H,67,76)(H,68,80)(H,69,79)(H,70,78)/t30-,31+,32-,33-,34-,35+,36-,37-,38+,39-,40+,42-,43+,44-/m0/s1 3D Structure for NP0003851 (Polymyxin Ile-E8) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C54H102N16O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1183.5090 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1182.78123 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (7S)-N-[(1S)-3-amino-1-{[(1S,2S)-1-{[(1S)-3-amino-1-{[(3R,6R,9S,12S,15R,21S)-6,9,18-tris(2-aminoethyl)-12-(butan-2-yl)-3-[(1S)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]-7-methylnonanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (7S)-N-[(1S)-3-amino-1-{[(1S,2S)-1-{[(1S)-3-amino-1-{[(3R,6R,9S,12S,15R,21S)-6,9,18-tris(2-aminoethyl)-3-[(1S)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-12-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]-7-methylnonanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)CCCCCC(=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(CC(C)C)NC(=O)C(CCN)NC1=O)C(C)CC)C(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H102N16O13/c1-9-30(5)14-12-11-13-15-41(73)61-34(16-22-55)49(78)70-44(33(8)72)54(83)66-37(19-25-58)46(75)64-39-21-27-60-52(81)43(32(7)71)69-50(79)38(20-26-59)63-45(74)36(18-24-57)65-53(82)42(31(6)10-2)68-51(80)40(28-29(3)4)67-47(76)35(17-23-56)62-48(39)77/h29-40,42-44,71-72H,9-28,55-59H2,1-8H3,(H,60,81)(H,61,73)(H,62,77)(H,63,74)(H,64,75)(H,65,82)(H,66,83)(H,67,76)(H,68,80)(H,69,79)(H,70,78) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZQDODKJTNPWCKJ-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA015649 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444319 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587452 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
