Showing NP-Card for Polymyxin S1 (NP0008574)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:07:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:00:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008574 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Polymyxin S1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (6S)-N-[(1R)-3-amino-1-{[(1S,2R)-2-hydroxy-1-{[(1R)-2-hydroxy-1-{[(3R,6R,9R,12S,15S,18R,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-2,5,8,11,14,17,20-heptahydroxy-12-[(1R)-1-hydroxyethyl]-3-[(1S)-1-hydroxyethyl]-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}propyl]-6-methyloctanimidic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Polymyxin S1 is found in Bacillus. Based on a literature review very few articles have been published on (6S)-N-[(1R)-3-amino-1-{[(1S,2R)-2-hydroxy-1-{[(1R)-2-hydroxy-1-{[(3R,6R,9R,12S,15S,18R,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-2,5,8,11,14,17,20-heptahydroxy-12-[(1R)-1-hydroxyethyl]-3-[(1S)-1-hydroxyethyl]-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}propyl]-6-methyloctanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008574 (Polymyxin S1)
Mrv1652307012119563D
174175 0 0 0 0 999 V2000
17.1680 0.6358 1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8771 -0.1749 1.4073 C 0 0 2 0 0 0 0 0 0 0 0 0
16.1607 -1.6263 1.0933 C 0 0 2 0 0 0 0 0 0 0 0 0
16.7379 -1.7741 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9383 -2.4505 1.2338 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8654 -1.9744 0.2719 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6590 -2.8327 0.4580 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5407 -2.4980 -0.4410 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9829 -1.1124 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4900 -0.4307 0.6431 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9528 -0.6915 -1.1130 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3149 0.5685 -1.1270 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2347 1.6623 -0.5753 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4675 1.8277 -1.4003 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0393 2.2285 -2.7553 N 0 0 2 0 0 0 0 0 0 0 0 0
8.0425 0.5894 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6628 -0.4061 0.2930 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2110 1.7422 -0.4074 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9781 1.7526 0.3359 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8305 1.3606 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0880 1.0383 -1.7427 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4911 1.3320 -0.1080 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4175 0.9284 -1.0119 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0532 2.1580 -1.8659 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6269 3.1965 -1.0667 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2532 0.4835 -0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3290 0.4282 1.0326 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0389 0.1153 -0.8401 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0888 -0.2894 0.0176 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8421 1.0402 0.2093 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2564 0.8558 0.6671 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1727 0.7947 -0.4731 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4093 1.9069 -1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3983 1.7143 -2.5832 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6704 3.2908 -0.8486 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3980 4.0955 -0.6606 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8624 5.4928 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7741 4.1957 -1.8968 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4721 4.0286 -1.7996 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8307 3.7404 -2.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3853 3.9815 -3.1378 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7383 3.1308 -0.9861 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8731 4.0896 -0.8194 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2976 5.4415 -0.3650 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3840 5.9606 -1.3329 N 0 0 2 0 0 0 0 0 0 0 0 0
-8.1127 1.8053 -1.3977 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3476 1.1805 -1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7850 0.7106 -2.5013 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2676 0.9666 -0.2411 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.5721 1.6347 -0.6560 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.6523 1.5545 0.3693 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.8115 2.2588 -0.2186 N 0 0 2 0 0 0 0 0 0 0 0 0
-10.4825 -0.4296 0.0378 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5753 -1.4686 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7603 -2.5184 -0.5940 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3554 -1.5694 0.9867 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3605 -0.5574 2.1056 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5954 -0.6472 2.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2843 -0.8519 2.9396 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1463 -1.4711 0.2118 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2265 -2.4608 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2037 -2.6983 -1.4445 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3040 -3.2517 0.6310 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8930 -4.4420 1.3496 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4860 -5.4523 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7142 -6.4704 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2402 -7.4408 -0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5710 -7.4185 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3549 -6.4089 -0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8087 -5.4282 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5065 -2.5007 1.5472 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1874 -2.8438 1.9059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8994 -2.8887 3.1652 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0687 -3.1627 1.0026 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8010 -4.6663 0.9583 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4465 -5.2173 2.3003 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1981 -6.6510 2.1826 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.1542 -2.6147 -0.3193 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8622 -1.2935 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3391 -0.8974 -1.8351 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7855 3.1004 0.9474 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7547 4.1885 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6137 3.1803 1.7046 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0201 -0.0567 1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2977 1.0268 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1310 1.4401 2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2192 0.2416 0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4563 -0.0665 2.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9467 -2.0158 1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3304 -0.9409 -0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8452 -1.7411 -0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4248 -2.7330 -0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1689 -3.5121 0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5326 -2.3622 2.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2394 -2.0494 -0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6377 -0.9326 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3263 -2.6991 1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9726 -3.8939 0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6854 -3.2215 -0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8685 -2.5860 -1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6159 -1.4060 -1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1526 0.8863 -2.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6517 2.6294 -0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3805 1.5102 0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1371 2.6232 -1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9764 0.8732 -1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8510 2.6729 -3.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2124 2.8473 -2.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5392 2.5561 -0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9788 0.9643 1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2200 1.5914 0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8368 0.1796 -1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0129 2.4693 -2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3054 1.9271 -2.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2796 3.9362 -1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0698 0.1211 -1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6933 -0.5462 0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2928 1.5892 0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7865 1.5552 -0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5422 1.6886 1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3024 -0.0491 1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6698 -0.0990 -0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1849 3.3126 0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7533 3.7484 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0541 6.1377 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8113 5.4011 0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0923 6.0003 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8720 3.8362 -1.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0691 4.8289 -2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1536 3.0302 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6266 3.7843 -0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4166 4.3010 -1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1703 6.1180 -0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7865 5.3404 0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5643 6.4549 -0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8444 6.4881 -2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2864 1.2265 -1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9023 1.5408 0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4476 2.6506 -1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9411 1.0313 -1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4187 2.0555 1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0337 0.5382 0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4843 3.1952 -0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5924 2.3162 0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5079 -0.7038 0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4024 -2.5526 1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1526 0.4702 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5301 -1.5543 3.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5851 0.2234 3.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5492 -0.5895 2.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7709 -0.0784 3.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9642 -0.4590 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5490 -3.7368 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0226 -4.9334 1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5694 -4.1348 2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6449 -6.5286 0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6153 -8.2250 -1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0205 -8.1799 -1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4045 -6.3894 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4479 -4.6671 0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9232 -1.6197 1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0930 -2.7420 1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6593 -5.2242 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9368 -4.8628 0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5368 -4.7635 2.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2519 -5.0985 3.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1011 -7.1586 2.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6873 -6.8982 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4602 -3.2826 -1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6671 3.3262 1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8766 3.6848 -1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5117 4.9586 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7382 4.6696 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8240 2.8899 2.6447 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
23 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
35 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
42 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
49 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
56 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
63 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
19 81 1 0 0 0 0
81 82 1 0 0 0 0
81 83 1 0 0 0 0
79 29 1 0 0 0 0
70 65 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
11101 1 0 0 0 0
12102 1 6 0 0 0
13103 1 0 0 0 0
13104 1 0 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
18109 1 0 0 0 0
19110 1 1 0 0 0
22111 1 0 0 0 0
23112 1 6 0 0 0
24113 1 0 0 0 0
24114 1 0 0 0 0
25115 1 0 0 0 0
28116 1 0 0 0 0
29117 1 1 0 0 0
30118 1 0 0 0 0
30119 1 0 0 0 0
31120 1 0 0 0 0
31121 1 0 0 0 0
32122 1 0 0 0 0
35123 1 1 0 0 0
36124 1 1 0 0 0
37125 1 0 0 0 0
37126 1 0 0 0 0
37127 1 0 0 0 0
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43131 1 0 0 0 0
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46137 1 0 0 0 0
49138 1 1 0 0 0
50139 1 0 0 0 0
50140 1 0 0 0 0
51141 1 0 0 0 0
51142 1 0 0 0 0
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52144 1 0 0 0 0
53145 1 0 0 0 0
56146 1 1 0 0 0
57147 1 6 0 0 0
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58149 1 0 0 0 0
58150 1 0 0 0 0
59151 1 0 0 0 0
60152 1 0 0 0 0
63153 1 6 0 0 0
64154 1 0 0 0 0
64155 1 0 0 0 0
66156 1 0 0 0 0
67157 1 0 0 0 0
68158 1 0 0 0 0
69159 1 0 0 0 0
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75164 1 0 0 0 0
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78169 1 0 0 0 0
81170 1 1 0 0 0
82171 1 0 0 0 0
82172 1 0 0 0 0
82173 1 0 0 0 0
83174 1 0 0 0 0
M END
3D MOL for NP0008574 (Polymyxin S1)
RDKit 3D
174175 0 0 0 0 0 0 0 0999 V2000
17.1680 0.6358 1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8771 -0.1749 1.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1607 -1.6263 1.0933 C 0 0 2 0 0 0 0 0 0 0 0 0
16.7379 -1.7741 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9383 -2.4505 1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8654 -1.9744 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6590 -2.8327 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5407 -2.4980 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9829 -1.1124 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4900 -0.4307 0.6431 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9528 -0.6915 -1.1130 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3149 0.5685 -1.1270 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2347 1.6623 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4675 1.8277 -1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0393 2.2285 -2.7553 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0425 0.5894 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6628 -0.4061 0.2930 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2110 1.7422 -0.4074 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9781 1.7526 0.3359 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8305 1.3606 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0880 1.0383 -1.7427 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4911 1.3320 -0.1080 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.6269 3.1965 -1.0667 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2532 0.4835 -0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
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83174 1 0
M END
3D SDF for NP0008574 (Polymyxin S1)
Mrv1652307012119563D
174175 0 0 0 0 999 V2000
17.1680 0.6358 1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8771 -0.1749 1.4073 C 0 0 2 0 0 0 0 0 0 0 0 0
16.1607 -1.6263 1.0933 C 0 0 2 0 0 0 0 0 0 0 0 0
16.7379 -1.7741 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9383 -2.4505 1.2338 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8654 -1.9744 0.2719 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6590 -2.8327 0.4580 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5407 -2.4980 -0.4410 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9829 -1.1124 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.9528 -0.6915 -1.1130 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3149 0.5685 -1.1270 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2347 1.6623 -0.5753 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4675 1.8277 -1.4003 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0393 2.2285 -2.7553 N 0 0 2 0 0 0 0 0 0 0 0 0
8.0425 0.5894 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6628 -0.4061 0.2930 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2110 1.7422 -0.4074 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9781 1.7526 0.3359 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8305 1.3606 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0880 1.0383 -1.7427 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4911 1.3320 -0.1080 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4175 0.9284 -1.0119 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0532 2.1580 -1.8659 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6269 3.1965 -1.0667 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2532 0.4835 -0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3290 0.4282 1.0326 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.7855 3.1004 0.9474 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.6137 3.1803 1.7046 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0201 -0.0567 1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2977 1.0268 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1310 1.4401 2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2192 0.2416 0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4563 -0.0665 2.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9467 -2.0158 1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3304 -0.9409 -0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
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16.4248 -2.7330 -0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1689 -3.5121 0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5326 -2.3622 2.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2394 -2.0494 -0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6377 -0.9326 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3263 -2.6991 1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9726 -3.8939 0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6854 -3.2215 -0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8685 -2.5860 -1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6159 -1.4060 -1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1526 0.8863 -2.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6517 2.6294 -0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3805 1.5102 0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1371 2.6232 -1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9764 0.8732 -1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8510 2.6729 -3.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2124 2.8473 -2.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5392 2.5561 -0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9788 0.9643 1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2200 1.5914 0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8368 0.1796 -1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0129 2.4693 -2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3054 1.9271 -2.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2796 3.9362 -1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0698 0.1211 -1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6933 -0.5462 0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2928 1.5892 0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7865 1.5552 -0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5422 1.6886 1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3024 -0.0491 1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6698 -0.0990 -0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1849 3.3126 0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7533 3.7484 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0541 6.1377 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8113 5.4011 0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0923 6.0003 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8720 3.8362 -1.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0691 4.8289 -2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1536 3.0302 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6266 3.7843 -0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4166 4.3010 -1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1703 6.1180 -0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7865 5.3404 0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5643 6.4549 -0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8444 6.4881 -2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2864 1.2265 -1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9023 1.5408 0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4476 2.6506 -1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9411 1.0313 -1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4187 2.0555 1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0337 0.5382 0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4843 3.1952 -0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5924 2.3162 0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5079 -0.7038 0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4024 -2.5526 1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1526 0.4702 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5301 -1.5543 3.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5851 0.2234 3.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5492 -0.5895 2.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7709 -0.0784 3.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9642 -0.4590 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5490 -3.7368 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0226 -4.9334 1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5694 -4.1348 2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6449 -6.5286 0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6153 -8.2250 -1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0205 -8.1799 -1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4045 -6.3894 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4479 -4.6671 0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9232 -1.6197 1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0930 -2.7420 1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6593 -5.2242 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9368 -4.8628 0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5368 -4.7635 2.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2519 -5.0985 3.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1011 -7.1586 2.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6873 -6.8982 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4602 -3.2826 -1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6671 3.3262 1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8766 3.6848 -1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5117 4.9586 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7382 4.6696 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8240 2.8899 2.6447 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
23 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
35 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
42 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
49 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
56 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
63 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
19 81 1 0 0 0 0
81 82 1 0 0 0 0
81 83 1 0 0 0 0
79 29 1 0 0 0 0
70 65 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
11101 1 0 0 0 0
12102 1 6 0 0 0
13103 1 0 0 0 0
13104 1 0 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
18109 1 0 0 0 0
19110 1 1 0 0 0
22111 1 0 0 0 0
23112 1 6 0 0 0
24113 1 0 0 0 0
24114 1 0 0 0 0
25115 1 0 0 0 0
28116 1 0 0 0 0
29117 1 1 0 0 0
30118 1 0 0 0 0
30119 1 0 0 0 0
31120 1 0 0 0 0
31121 1 0 0 0 0
32122 1 0 0 0 0
35123 1 1 0 0 0
36124 1 1 0 0 0
37125 1 0 0 0 0
37126 1 0 0 0 0
37127 1 0 0 0 0
38128 1 0 0 0 0
39129 1 0 0 0 0
42130 1 1 0 0 0
43131 1 0 0 0 0
43132 1 0 0 0 0
44133 1 0 0 0 0
44134 1 0 0 0 0
45135 1 0 0 0 0
45136 1 0 0 0 0
46137 1 0 0 0 0
49138 1 1 0 0 0
50139 1 0 0 0 0
50140 1 0 0 0 0
51141 1 0 0 0 0
51142 1 0 0 0 0
52143 1 0 0 0 0
52144 1 0 0 0 0
53145 1 0 0 0 0
56146 1 1 0 0 0
57147 1 6 0 0 0
58148 1 0 0 0 0
58149 1 0 0 0 0
58150 1 0 0 0 0
59151 1 0 0 0 0
60152 1 0 0 0 0
63153 1 6 0 0 0
64154 1 0 0 0 0
64155 1 0 0 0 0
66156 1 0 0 0 0
67157 1 0 0 0 0
68158 1 0 0 0 0
69159 1 0 0 0 0
70160 1 0 0 0 0
71161 1 0 0 0 0
74162 1 1 0 0 0
75163 1 0 0 0 0
75164 1 0 0 0 0
76165 1 0 0 0 0
76166 1 0 0 0 0
77167 1 0 0 0 0
77168 1 0 0 0 0
78169 1 0 0 0 0
81170 1 1 0 0 0
82171 1 0 0 0 0
82172 1 0 0 0 0
82173 1 0 0 0 0
83174 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008574
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]([H])(N([H])C(=O)[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@]([H])(O[H])C([H])([H])[H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C([H])([H])C1([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])N([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H91N15O15/c1-6-28(2)12-10-11-15-40(73)59-33(16-21-54)47(77)67-43(31(5)72)53(83)65-39(27-69)50(80)62-37-20-25-58-51(81)41(29(3)70)66-48(78)36(19-24-57)61-44(74)35(18-23-56)63-52(82)42(30(4)71)68-49(79)38(26-32-13-8-7-9-14-32)64-45(75)34(17-22-55)60-46(37)76/h7-9,13-14,28-31,33-39,41-43,69-72H,6,10-12,15-27,54-57H2,1-5H3,(H,58,81)(H,59,73)(H,60,76)(H,61,74)(H,62,80)(H,63,82)(H,64,75)(H,65,83)(H,66,78)(H,67,77)(H,68,79)/t28-,29-,30+,31+,33+,34+,35+,36+,37-,38-,39+,41+,42-,43-/m0/s1
> <INCHI_KEY>
QKTORMYLLAWGLE-BOZMKJNLSA-N
> <FORMULA>
C53H91N15O15
> <MOLECULAR_WEIGHT>
1178.401
> <EXACT_MASS>
1177.68190729
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
174
> <JCHEM_AVERAGE_POLARIZABILITY>
125.65193730988506
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(6S)-N-[(1R)-3-amino-1-{[(1S,2R)-2-hydroxy-1-{[(1R)-2-hydroxy-1-{[(3R,6R,9R,12S,15S,18R,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(1S)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}ethyl]carbamoyl}propyl]carbamoyl}propyl]-6-methyloctanamide
> <ALOGPS_LOGP>
-1.50
> <JCHEM_LOGP>
-9.086693648666667
> <ALOGPS_LOGS>
-3.64
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
4
> <JCHEM_PKA>
11.772235298659487
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.329656506451586
> <JCHEM_PKA_STRONGEST_BASIC>
10.127102921506818
> <JCHEM_POLAR_SURFACE_AREA>
505.0999999999998
> <JCHEM_REFRACTIVITY>
298.98150000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
27
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.68e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(6S)-N-[(1R)-3-amino-1-{[(1S,2R)-2-hydroxy-1-{[(1R)-2-hydroxy-1-{[(3R,6R,9R,12S,15S,18R,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(1S)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}ethyl]carbamoyl}propyl]carbamoyl}propyl]-6-methyloctanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008574 (Polymyxin S1)
RDKit 3D
174175 0 0 0 0 0 0 0 0999 V2000
17.1680 0.6358 1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8771 -0.1749 1.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1607 -1.6263 1.0933 C 0 0 2 0 0 0 0 0 0 0 0 0
16.7379 -1.7741 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9383 -2.4505 1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8654 -1.9744 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6590 -2.8327 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5407 -2.4980 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9829 -1.1124 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4900 -0.4307 0.6431 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9528 -0.6915 -1.1130 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3149 0.5685 -1.1270 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2347 1.6623 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4675 1.8277 -1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0393 2.2285 -2.7553 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0425 0.5894 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6628 -0.4061 0.2930 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2110 1.7422 -0.4074 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9781 1.7526 0.3359 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8305 1.3606 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0880 1.0383 -1.7427 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4911 1.3320 -0.1080 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4175 0.9284 -1.0119 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0532 2.1580 -1.8659 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6269 3.1965 -1.0667 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2532 0.4835 -0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3290 0.4282 1.0326 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0389 0.1153 -0.8401 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0888 -0.2894 0.0176 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8421 1.0402 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2564 0.8558 0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1727 0.7947 -0.4731 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4093 1.9069 -1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3983 1.7143 -2.5832 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6704 3.2908 -0.8486 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3980 4.0955 -0.6606 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8624 5.4928 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7741 4.1957 -1.8968 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4721 4.0286 -1.7996 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8307 3.7404 -2.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3853 3.9815 -3.1378 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7383 3.1308 -0.9861 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8731 4.0896 -0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2976 5.4415 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3840 5.9606 -1.3329 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1127 1.8053 -1.3977 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3476 1.1805 -1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7850 0.7106 -2.5013 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2676 0.9666 -0.2411 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.5721 1.6347 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6523 1.5545 0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8115 2.2588 -0.2186 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.4825 -0.4296 0.0378 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5753 -1.4686 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7603 -2.5184 -0.5940 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3554 -1.5694 0.9867 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3605 -0.5574 2.1056 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5954 -0.6472 2.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2843 -0.8519 2.9396 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1463 -1.4711 0.2118 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2265 -2.4608 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2037 -2.6983 -1.4445 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3040 -3.2517 0.6310 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8930 -4.4420 1.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4860 -5.4523 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7142 -6.4704 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2402 -7.4408 -0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5710 -7.4185 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3549 -6.4089 -0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8087 -5.4282 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5065 -2.5007 1.5472 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1874 -2.8438 1.9059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8994 -2.8887 3.1652 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0687 -3.1627 1.0026 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8010 -4.6663 0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4465 -5.2173 2.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1981 -6.6510 2.1826 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1542 -2.6147 -0.3193 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8622 -1.2935 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3391 -0.8974 -1.8351 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7855 3.1004 0.9474 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7547 4.1885 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6137 3.1803 1.7046 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0201 -0.0567 1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2977 1.0268 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1310 1.4401 2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0008574 (Polymyxin S1)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 17.168 0.636 1.346 0.00 0.00 C+0 HETATM 2 C UNK 0 15.877 -0.175 1.407 0.00 0.00 C+0 HETATM 3 C UNK 0 16.161 -1.626 1.093 0.00 0.00 C+0 HETATM 4 C UNK 0 16.738 -1.774 -0.297 0.00 0.00 C+0 HETATM 5 C UNK 0 14.938 -2.450 1.234 0.00 0.00 C+0 HETATM 6 C UNK 0 13.865 -1.974 0.272 0.00 0.00 C+0 HETATM 7 C UNK 0 12.659 -2.833 0.458 0.00 0.00 C+0 HETATM 8 C UNK 0 11.541 -2.498 -0.441 0.00 0.00 C+0 HETATM 9 C UNK 0 10.983 -1.112 -0.264 0.00 0.00 C+0 HETATM 10 O UNK 0 11.490 -0.431 0.643 0.00 0.00 O+0 HETATM 11 N UNK 0 9.953 -0.692 -1.113 0.00 0.00 N+0 HETATM 12 C UNK 0 9.315 0.569 -1.127 0.00 0.00 C+0 HETATM 13 C UNK 0 10.235 1.662 -0.575 0.00 0.00 C+0 HETATM 14 C UNK 0 11.467 1.828 -1.400 0.00 0.00 C+0 HETATM 15 N UNK 0 11.039 2.228 -2.755 0.00 0.00 N+0 HETATM 16 C UNK 0 8.043 0.589 -0.381 0.00 0.00 C+0 HETATM 17 O UNK 0 7.663 -0.406 0.293 0.00 0.00 O+0 HETATM 18 N UNK 0 7.211 1.742 -0.407 0.00 0.00 N+0 HETATM 19 C UNK 0 5.978 1.753 0.336 0.00 0.00 C+0 HETATM 20 C UNK 0 4.830 1.361 -0.541 0.00 0.00 C+0 HETATM 21 O UNK 0 5.088 1.038 -1.743 0.00 0.00 O+0 HETATM 22 N UNK 0 3.491 1.332 -0.108 0.00 0.00 N+0 HETATM 23 C UNK 0 2.418 0.928 -1.012 0.00 0.00 C+0 HETATM 24 C UNK 0 2.053 2.158 -1.866 0.00 0.00 C+0 HETATM 25 O UNK 0 1.627 3.196 -1.067 0.00 0.00 O+0 HETATM 26 C UNK 0 1.253 0.484 -0.241 0.00 0.00 C+0 HETATM 27 O UNK 0 1.329 0.428 1.033 0.00 0.00 O+0 HETATM 28 N UNK 0 0.039 0.115 -0.840 0.00 0.00 N+0 HETATM 29 C UNK 0 -1.089 -0.289 0.018 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.842 1.040 0.209 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.256 0.856 0.667 0.00 0.00 C+0 HETATM 32 N UNK 0 -4.173 0.795 -0.473 0.00 0.00 N+0 HETATM 33 C UNK 0 -4.409 1.907 -1.320 0.00 0.00 C+0 HETATM 34 O UNK 0 -4.398 1.714 -2.583 0.00 0.00 O+0 HETATM 35 C UNK 0 -4.670 3.291 -0.849 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.398 4.096 -0.661 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.862 5.493 -0.245 0.00 0.00 C+0 HETATM 38 O UNK 0 -2.774 4.196 -1.897 0.00 0.00 O+0 HETATM 39 N UNK 0 -5.472 4.029 -1.800 0.00 0.00 N+0 HETATM 40 C UNK 0 -6.831 3.740 -2.024 0.00 0.00 C+0 HETATM 41 O UNK 0 -7.385 3.982 -3.138 0.00 0.00 O+0 HETATM 42 C UNK 0 -7.738 3.131 -0.986 0.00 0.00 C+0 HETATM 43 C UNK 0 -8.873 4.090 -0.819 0.00 0.00 C+0 HETATM 44 C UNK 0 -8.298 5.441 -0.365 0.00 0.00 C+0 HETATM 45 N UNK 0 -7.384 5.961 -1.333 0.00 0.00 N+0 HETATM 46 N UNK 0 -8.113 1.805 -1.398 0.00 0.00 N+0 HETATM 47 C UNK 0 -9.348 1.181 -1.387 0.00 0.00 C+0 HETATM 48 O UNK 0 -9.785 0.711 -2.501 0.00 0.00 O+0 HETATM 49 C UNK 0 -10.268 0.967 -0.241 0.00 0.00 C+0 HETATM 50 C UNK 0 -11.572 1.635 -0.656 0.00 0.00 C+0 HETATM 51 C UNK 0 -12.652 1.555 0.369 0.00 0.00 C+0 HETATM 52 N UNK 0 -13.812 2.259 -0.219 0.00 0.00 N+0 HETATM 53 N UNK 0 -10.482 -0.430 0.038 0.00 0.00 N+0 HETATM 54 C UNK 0 -9.575 -1.469 0.133 0.00 0.00 C+0 HETATM 55 O UNK 0 -9.760 -2.518 -0.594 0.00 0.00 O+0 HETATM 56 C UNK 0 -8.355 -1.569 0.987 0.00 0.00 C+0 HETATM 57 C UNK 0 -8.361 -0.557 2.106 0.00 0.00 C+0 HETATM 58 C UNK 0 -9.595 -0.647 2.954 0.00 0.00 C+0 HETATM 59 O UNK 0 -7.284 -0.852 2.940 0.00 0.00 O+0 HETATM 60 N UNK 0 -7.146 -1.471 0.212 0.00 0.00 N+0 HETATM 61 C UNK 0 -6.226 -2.461 -0.172 0.00 0.00 C+0 HETATM 62 O UNK 0 -6.204 -2.698 -1.444 0.00 0.00 O+0 HETATM 63 C UNK 0 -5.304 -3.252 0.631 0.00 0.00 C+0 HETATM 64 C UNK 0 -5.893 -4.442 1.350 0.00 0.00 C+0 HETATM 65 C UNK 0 -6.486 -5.452 0.466 0.00 0.00 C+0 HETATM 66 C UNK 0 -5.714 -6.470 -0.040 0.00 0.00 C+0 HETATM 67 C UNK 0 -6.240 -7.441 -0.864 0.00 0.00 C+0 HETATM 68 C UNK 0 -7.571 -7.418 -1.209 0.00 0.00 C+0 HETATM 69 C UNK 0 -8.355 -6.409 -0.712 0.00 0.00 C+0 HETATM 70 C UNK 0 -7.809 -5.428 0.125 0.00 0.00 C+0 HETATM 71 N UNK 0 -4.506 -2.501 1.547 0.00 0.00 N+0 HETATM 72 C UNK 0 -3.187 -2.844 1.906 0.00 0.00 C+0 HETATM 73 O UNK 0 -2.899 -2.889 3.165 0.00 0.00 O+0 HETATM 74 C UNK 0 -2.069 -3.163 1.003 0.00 0.00 C+0 HETATM 75 C UNK 0 -1.801 -4.666 0.958 0.00 0.00 C+0 HETATM 76 C UNK 0 -1.446 -5.217 2.300 0.00 0.00 C+0 HETATM 77 N UNK 0 -1.198 -6.651 2.183 0.00 0.00 N+0 HETATM 78 N UNK 0 -2.154 -2.615 -0.319 0.00 0.00 N+0 HETATM 79 C UNK 0 -1.862 -1.294 -0.697 0.00 0.00 C+0 HETATM 80 O UNK 0 -2.339 -0.897 -1.835 0.00 0.00 O+0 HETATM 81 C UNK 0 5.785 3.100 0.947 0.00 0.00 C+0 HETATM 82 C UNK 0 5.755 4.189 -0.141 0.00 0.00 C+0 HETATM 83 O UNK 0 4.614 3.180 1.705 0.00 0.00 O+0 HETATM 84 H UNK 0 18.020 -0.057 1.579 0.00 0.00 H+0 HETATM 85 H UNK 0 17.298 1.027 0.321 0.00 0.00 H+0 HETATM 86 H UNK 0 17.131 1.440 2.102 0.00 0.00 H+0 HETATM 87 H UNK 0 15.219 0.242 0.615 0.00 0.00 H+0 HETATM 88 H UNK 0 15.456 -0.067 2.415 0.00 0.00 H+0 HETATM 89 H UNK 0 16.947 -2.016 1.814 0.00 0.00 H+0 HETATM 90 H UNK 0 16.330 -0.941 -0.918 0.00 0.00 H+0 HETATM 91 H UNK 0 17.845 -1.741 -0.297 0.00 0.00 H+0 HETATM 92 H UNK 0 16.425 -2.733 -0.743 0.00 0.00 H+0 HETATM 93 H UNK 0 15.169 -3.512 0.975 0.00 0.00 H+0 HETATM 94 H UNK 0 14.533 -2.362 2.271 0.00 0.00 H+0 HETATM 95 H UNK 0 14.239 -2.049 -0.776 0.00 0.00 H+0 HETATM 96 H UNK 0 13.638 -0.933 0.458 0.00 0.00 H+0 HETATM 97 H UNK 0 12.326 -2.699 1.530 0.00 0.00 H+0 HETATM 98 H UNK 0 12.973 -3.894 0.342 0.00 0.00 H+0 HETATM 99 H UNK 0 10.685 -3.221 -0.379 0.00 0.00 H+0 HETATM 100 H UNK 0 11.868 -2.586 -1.521 0.00 0.00 H+0 HETATM 101 H UNK 0 9.616 -1.406 -1.836 0.00 0.00 H+0 HETATM 102 H UNK 0 9.153 0.886 -2.214 0.00 0.00 H+0 HETATM 103 H UNK 0 9.652 2.629 -0.671 0.00 0.00 H+0 HETATM 104 H UNK 0 10.380 1.510 0.484 0.00 0.00 H+0 HETATM 105 H UNK 0 12.137 2.623 -1.020 0.00 0.00 H+0 HETATM 106 H UNK 0 11.976 0.873 -1.549 0.00 0.00 H+0 HETATM 107 H UNK 0 11.851 2.673 -3.225 0.00 0.00 H+0 HETATM 108 H UNK 0 10.212 2.847 -2.633 0.00 0.00 H+0 HETATM 109 H UNK 0 7.539 2.556 -0.979 0.00 0.00 H+0 HETATM 110 H UNK 0 5.979 0.964 1.141 0.00 0.00 H+0 HETATM 111 H UNK 0 3.220 1.591 0.863 0.00 0.00 H+0 HETATM 112 H UNK 0 2.837 0.180 -1.701 0.00 0.00 H+0 HETATM 113 H UNK 0 3.013 2.469 -2.361 0.00 0.00 H+0 HETATM 114 H UNK 0 1.305 1.927 -2.623 0.00 0.00 H+0 HETATM 115 H UNK 0 2.280 3.936 -1.060 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.070 0.121 -1.867 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.693 -0.546 0.996 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.293 1.589 0.999 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.787 1.555 -0.774 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.542 1.689 1.352 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.302 -0.049 1.251 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.670 -0.099 -0.673 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.185 3.313 0.125 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.753 3.748 0.144 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.054 6.138 -1.121 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.811 5.401 0.323 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.092 6.000 0.355 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.872 3.836 -1.832 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.069 4.829 -2.383 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.154 3.030 -0.062 0.00 0.00 H+0 HETATM 131 H UNK 0 -9.627 3.784 -0.069 0.00 0.00 H+0 HETATM 132 H UNK 0 -9.417 4.301 -1.759 0.00 0.00 H+0 HETATM 133 H UNK 0 -9.170 6.118 -0.286 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.787 5.340 0.618 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.564 6.455 -0.925 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.844 6.488 -2.095 0.00 0.00 H+0 HETATM 137 H UNK 0 -7.286 1.226 -1.779 0.00 0.00 H+0 HETATM 138 H UNK 0 -9.902 1.541 0.604 0.00 0.00 H+0 HETATM 139 H UNK 0 -11.448 2.651 -1.040 0.00 0.00 H+0 HETATM 140 H UNK 0 -11.941 1.031 -1.540 0.00 0.00 H+0 HETATM 141 H UNK 0 -12.419 2.055 1.321 0.00 0.00 H+0 HETATM 142 H UNK 0 -13.034 0.538 0.572 0.00 0.00 H+0 HETATM 143 H UNK 0 -13.484 3.195 -0.532 0.00 0.00 H+0 HETATM 144 H UNK 0 -14.592 2.316 0.472 0.00 0.00 H+0 HETATM 145 H UNK 0 -11.508 -0.704 0.195 0.00 0.00 H+0 HETATM 146 H UNK 0 -8.402 -2.553 1.546 0.00 0.00 H+0 HETATM 147 H UNK 0 -8.153 0.470 1.738 0.00 0.00 H+0 HETATM 148 H UNK 0 -9.530 -1.554 3.589 0.00 0.00 H+0 HETATM 149 H UNK 0 -9.585 0.223 3.645 0.00 0.00 H+0 HETATM 150 H UNK 0 -10.549 -0.590 2.400 0.00 0.00 H+0 HETATM 151 H UNK 0 -6.771 -0.078 3.232 0.00 0.00 H+0 HETATM 152 H UNK 0 -6.964 -0.459 -0.121 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.549 -3.737 -0.071 0.00 0.00 H+0 HETATM 154 H UNK 0 -5.023 -4.933 1.867 0.00 0.00 H+0 HETATM 155 H UNK 0 -6.569 -4.135 2.178 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.645 -6.529 0.209 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.615 -8.225 -1.243 0.00 0.00 H+0 HETATM 158 H UNK 0 -8.021 -8.180 -1.865 0.00 0.00 H+0 HETATM 159 H UNK 0 -9.405 -6.389 -0.982 0.00 0.00 H+0 HETATM 160 H UNK 0 -8.448 -4.667 0.486 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.923 -1.620 1.994 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.093 -2.742 1.419 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.659 -5.224 0.535 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.937 -4.863 0.287 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.537 -4.763 2.736 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.252 -5.098 3.056 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.101 -7.159 2.320 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.687 -6.898 1.326 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.460 -3.283 -1.095 0.00 0.00 H+0 HETATM 170 H UNK 0 6.667 3.326 1.579 0.00 0.00 H+0 HETATM 171 H UNK 0 5.877 3.685 -1.110 0.00 0.00 H+0 HETATM 172 H UNK 0 6.512 4.959 0.040 0.00 0.00 H+0 HETATM 173 H UNK 0 4.738 4.670 -0.133 0.00 0.00 H+0 HETATM 174 H UNK 0 4.824 2.890 2.645 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 11 CONECT 10 9 CONECT 11 9 12 101 CONECT 12 11 13 16 102 CONECT 13 12 14 103 104 CONECT 14 13 15 105 106 CONECT 15 14 107 108 CONECT 16 12 17 18 CONECT 17 16 CONECT 18 16 19 109 CONECT 19 18 20 81 110 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 111 CONECT 23 22 24 26 112 CONECT 24 23 25 113 114 CONECT 25 24 115 CONECT 26 23 27 28 CONECT 27 26 CONECT 28 26 29 116 CONECT 29 28 30 79 117 CONECT 30 29 31 118 119 CONECT 31 30 32 120 121 CONECT 32 31 33 122 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 39 123 CONECT 36 35 37 38 124 CONECT 37 36 125 126 127 CONECT 38 36 128 CONECT 39 35 40 129 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 46 130 CONECT 43 42 44 131 132 CONECT 44 43 45 133 134 CONECT 45 44 135 136 CONECT 46 42 47 137 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 53 138 CONECT 50 49 51 139 140 CONECT 51 50 52 141 142 CONECT 52 51 143 144 CONECT 53 49 54 145 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 60 146 CONECT 57 56 58 59 147 CONECT 58 57 148 149 150 CONECT 59 57 151 CONECT 60 56 61 152 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 71 153 CONECT 64 63 65 154 155 CONECT 65 64 66 70 CONECT 66 65 67 156 CONECT 67 66 68 157 CONECT 68 67 69 158 CONECT 69 68 70 159 CONECT 70 69 65 160 CONECT 71 63 72 161 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 78 162 CONECT 75 74 76 163 164 CONECT 76 75 77 165 166 CONECT 77 76 167 168 CONECT 78 74 79 169 CONECT 79 78 80 29 CONECT 80 79 CONECT 81 19 82 83 170 CONECT 82 81 171 172 173 CONECT 83 81 174 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 11 CONECT 102 12 CONECT 103 13 CONECT 104 13 CONECT 105 14 CONECT 106 14 CONECT 107 15 CONECT 108 15 CONECT 109 18 CONECT 110 19 CONECT 111 22 CONECT 112 23 CONECT 113 24 CONECT 114 24 CONECT 115 25 CONECT 116 28 CONECT 117 29 CONECT 118 30 CONECT 119 30 CONECT 120 31 CONECT 121 31 CONECT 122 32 CONECT 123 35 CONECT 124 36 CONECT 125 37 CONECT 126 37 CONECT 127 37 CONECT 128 38 CONECT 129 39 CONECT 130 42 CONECT 131 43 CONECT 132 43 CONECT 133 44 CONECT 134 44 CONECT 135 45 CONECT 136 45 CONECT 137 46 CONECT 138 49 CONECT 139 50 CONECT 140 50 CONECT 141 51 CONECT 142 51 CONECT 143 52 CONECT 144 52 CONECT 145 53 CONECT 146 56 CONECT 147 57 CONECT 148 58 CONECT 149 58 CONECT 150 58 CONECT 151 59 CONECT 152 60 CONECT 153 63 CONECT 154 64 CONECT 155 64 CONECT 156 66 CONECT 157 67 CONECT 158 68 CONECT 159 69 CONECT 160 70 CONECT 161 71 CONECT 162 74 CONECT 163 75 CONECT 164 75 CONECT 165 76 CONECT 166 76 CONECT 167 77 CONECT 168 77 CONECT 169 78 CONECT 170 81 CONECT 171 82 CONECT 172 82 CONECT 173 82 CONECT 174 83 MASTER 0 0 0 0 0 0 0 0 174 0 350 0 END SMILES for NP0008574 (Polymyxin S1)[H]OC([H])([H])[C@@]([H])(N([H])C(=O)[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@]([H])(O[H])C([H])([H])[H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C([H])([H])C1([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])N([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])N([H])[H] INCHI for NP0008574 (Polymyxin S1)InChI=1S/C53H91N15O15/c1-6-28(2)12-10-11-15-40(73)59-33(16-21-54)47(77)67-43(31(5)72)53(83)65-39(27-69)50(80)62-37-20-25-58-51(81)41(29(3)70)66-48(78)36(19-24-57)61-44(74)35(18-23-56)63-52(82)42(30(4)71)68-49(79)38(26-32-13-8-7-9-14-32)64-45(75)34(17-22-55)60-46(37)76/h7-9,13-14,28-31,33-39,41-43,69-72H,6,10-12,15-27,54-57H2,1-5H3,(H,58,81)(H,59,73)(H,60,76)(H,61,74)(H,62,80)(H,63,82)(H,64,75)(H,65,83)(H,66,78)(H,67,77)(H,68,79)/t28-,29-,30+,31+,33+,34+,35+,36+,37-,38-,39+,41+,42-,43-/m0/s1 3D Structure for NP0008574 (Polymyxin S1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C53H91N15O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1178.4010 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1177.68191 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (6S)-N-[(1R)-3-amino-1-{[(1S,2R)-2-hydroxy-1-{[(1R)-2-hydroxy-1-{[(3R,6R,9R,12S,15S,18R,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(1S)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}ethyl]carbamoyl}propyl]carbamoyl}propyl]-6-methyloctanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (6S)-N-[(1R)-3-amino-1-{[(1S,2R)-2-hydroxy-1-{[(1R)-2-hydroxy-1-{[(3R,6R,9R,12S,15S,18R,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(1S)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}ethyl]carbamoyl}propyl]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](CO)C(=O)N[C@H]1CCNC(=O)[C@H](NC(=O)[C@@H](CCN)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CCN)NC1=O)[C@@H](C)O)[C@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H91N15O15/c1-6-28(2)12-10-11-15-40(73)59-33(16-21-54)47(77)67-43(31(5)72)53(83)65-39(27-69)50(80)62-37-20-25-58-51(81)41(29(3)70)66-48(78)36(19-24-57)61-44(74)35(18-23-56)63-52(82)42(30(4)71)68-49(79)38(26-32-13-8-7-9-14-32)64-45(75)34(17-22-55)60-46(37)76/h7-9,13-14,28-31,33-39,41-43,69-72H,6,10-12,15-27,54-57H2,1-5H3,(H,58,81)(H,59,73)(H,60,76)(H,61,74)(H,62,80)(H,63,82)(H,64,75)(H,65,83)(H,66,78)(H,67,77)(H,68,79)/t28-,29-,30+,31+,33+,34+,35+,36+,37-,38-,39+,41+,42-,43-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QKTORMYLLAWGLE-BOZMKJNLSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Species Where Detected |
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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 | NPA021130 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443141 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589158 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
