Showing NP-Card for Aeruginopeptin 917S-B (NP0003799)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:56:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:47:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003799 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Aeruginopeptin 917S-B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Aeruginopeptin 917S-B is found in Microcystis sp. It was first documented in 2001 (PMID: 11501278). Based on a literature review very few articles have been published on (2S)-N-[(2S,5S,8S,11R,12S)-8-(butan-2-yl)-6,13,16,21-tetrahydroxy-15-[(4-hydroxycyclohex-2-en-1-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}pentanediimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003799 (Aeruginopeptin 917S-B)Mrv1652307012117483D 153157 0 0 0 0 999 V2000 0.1426 -5.7620 1.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2770 -5.5501 0.4900 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0379 -4.1645 -0.0569 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4928 -4.0665 -1.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2521 -3.0500 0.8796 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4951 -2.8728 1.5266 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7091 -2.2370 1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7535 -1.0798 2.0844 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9927 -2.4512 0.7453 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4487 -3.9144 0.6754 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7505 -4.0749 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8460 -4.4380 -1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0904 -4.5604 -1.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2551 -4.3226 -1.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4928 -4.4522 -1.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1485 -3.9582 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9392 -3.8302 0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3186 -1.8138 -0.4808 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5822 -2.2564 -1.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3101 -0.8253 -0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0639 -1.1467 -1.7446 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5025 0.4105 0.0274 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7189 0.3619 0.9014 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0385 0.0871 0.3240 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1094 0.0700 1.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6070 1.0612 -0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2622 1.6683 -0.5989 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6939 2.8665 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0401 3.6842 0.8304 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3560 3.2238 -0.6827 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7754 3.4675 -2.1284 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2718 2.1931 -2.7676 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5608 1.7282 -2.0659 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5177 2.7033 -2.3652 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3695 2.2095 -0.5463 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0076 2.1739 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6439 1.4482 -1.8183 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1344 2.8317 -0.1147 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0705 4.2870 0.1300 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1314 4.9088 0.8297 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3744 4.7427 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2333 5.7100 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1598 7.1113 0.2998 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0538 7.9454 -0.8176 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0006 7.2269 1.2433 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8139 6.4218 0.8093 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4634 2.1863 1.1308 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 1.7302 1.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1252 2.2086 2.7505 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5484 0.7348 0.9498 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9068 1.0214 1.3330 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1033 0.7115 0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0637 0.0963 -0.4189 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3630 1.1191 1.2676 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9562 2.4288 0.8594 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3060 2.5419 -0.5865 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1399 2.4811 -1.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2497 1.9035 -2.7604 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0268 2.9216 -1.0947 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3623 0.0567 1.1382 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5440 -0.8169 2.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8210 -0.6738 3.2847 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5273 -1.8976 2.2575 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5612 -2.4659 3.5624 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2149 -3.0029 1.3074 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1498 -2.6170 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3319 -2.4869 -0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2643 -2.1540 -2.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0850 -1.9492 -2.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0593 -1.6150 -4.1700 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9144 -2.0879 -2.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9503 -2.4140 -0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1809 -0.6877 1.4173 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4538 -0.6403 2.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5361 -1.3367 0.3783 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2744 -1.7805 0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6443 -1.2033 -0.4570 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7737 -5.7181 2.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9562 -5.1226 2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5031 -6.8208 2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2178 -6.2952 -0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3822 -5.7555 0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1367 -4.1915 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3662 -4.7668 -1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8498 -3.0601 -1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2799 -4.3721 -2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5693 -3.2025 1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4616 -3.4351 2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8381 -2.0566 1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6467 -4.5550 0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5275 -4.2549 1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0076 -4.6735 -1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1581 -4.8470 -2.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8411 -3.5953 -2.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0696 -3.7704 0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8986 -3.5449 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3151 -2.2800 -2.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1893 -3.2622 -1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7880 -1.5910 -1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6696 0.2500 0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8140 1.2996 1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5786 -0.4129 1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0898 -0.9143 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6592 -0.3561 2.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3909 1.1368 1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0061 -0.4726 1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3134 2.1032 -0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7300 1.0090 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2677 0.8222 -1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9605 4.1810 -0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6320 4.1632 -2.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0121 3.8986 -2.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4838 1.4607 -2.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5589 2.4350 -3.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8511 0.8274 -2.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9021 2.4719 -3.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7943 1.2824 -0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0161 2.7761 -0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9730 4.4723 0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1756 4.8266 -0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2048 4.5751 1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6257 3.7746 -0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1257 5.4737 -0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1400 7.3250 0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1222 8.0189 -1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3223 6.9079 2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6822 8.2869 1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6426 6.6522 -0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0561 6.6773 1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3908 2.0607 1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4570 0.7669 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9969 1.5430 2.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1311 1.2320 2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9264 2.6086 1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3244 3.2970 1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8662 3.4851 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9890 1.6873 -0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1334 1.8889 -3.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4060 1.4716 -3.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9046 -0.0153 0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5683 -1.4915 2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6075 -2.5715 3.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2244 -3.4397 1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0056 -3.8045 1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2597 -2.6418 -0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2263 -2.0670 -2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0223 -2.3834 -4.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9659 -1.9339 -2.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9931 -2.5035 -0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1524 -1.2003 1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0509 -0.0015 3.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4606 -0.1618 2.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4427 -1.6337 3.2297 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 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 18 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 24 26 1 0 0 0 0 22 27 1 0 0 0 0 27 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 30 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 38 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 2 0 0 0 0 54 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 63 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 71 72 2 0 0 0 0 50 73 1 0 0 0 0 73 74 1 0 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 76 5 1 0 0 0 0 17 11 1 0 0 0 0 33 27 1 0 0 0 0 46 40 1 0 0 0 0 72 66 1 0 0 0 0 1 78 1 0 0 0 0 1 79 1 0 0 0 0 1 80 1 0 0 0 0 2 81 1 0 0 0 0 2 82 1 0 0 0 0 3 83 1 6 0 0 0 4 84 1 0 0 0 0 4 85 1 0 0 0 0 4 86 1 0 0 0 0 5 87 1 1 0 0 0 6 88 1 0 0 0 0 9 89 1 1 0 0 0 10 90 1 0 0 0 0 10 91 1 0 0 0 0 12 92 1 0 0 0 0 13 93 1 0 0 0 0 15 94 1 0 0 0 0 16 95 1 0 0 0 0 17 96 1 0 0 0 0 19 97 1 0 0 0 0 19 98 1 0 0 0 0 19 99 1 0 0 0 0 22100 1 1 0 0 0 23101 1 0 0 0 0 23102 1 0 0 0 0 24103 1 6 0 0 0 25104 1 0 0 0 0 25105 1 0 0 0 0 25106 1 0 0 0 0 26107 1 0 0 0 0 26108 1 0 0 0 0 26109 1 0 0 0 0 30110 1 1 0 0 0 31111 1 0 0 0 0 31112 1 0 0 0 0 32113 1 0 0 0 0 32114 1 0 0 0 0 33115 1 6 0 0 0 34116 1 0 0 0 0 35117 1 0 0 0 0 38118 1 6 0 0 0 39119 1 0 0 0 0 39120 1 0 0 0 0 40121 1 1 0 0 0 41122 1 0 0 0 0 42123 1 0 0 0 0 43124 1 1 0 0 0 44125 1 0 0 0 0 45126 1 0 0 0 0 45127 1 0 0 0 0 46128 1 0 0 0 0 46129 1 0 0 0 0 47130 1 0 0 0 0 50131 1 6 0 0 0 51132 1 0 0 0 0 54133 1 1 0 0 0 55134 1 0 0 0 0 55135 1 0 0 0 0 56136 1 0 0 0 0 56137 1 0 0 0 0 58138 1 0 0 0 0 58139 1 0 0 0 0 60140 1 0 0 0 0 63141 1 6 0 0 0 64142 1 0 0 0 0 65143 1 0 0 0 0 65144 1 0 0 0 0 67145 1 0 0 0 0 68146 1 0 0 0 0 70147 1 0 0 0 0 71148 1 0 0 0 0 72149 1 0 0 0 0 73150 1 1 0 0 0 74151 1 0 0 0 0 74152 1 0 0 0 0 74153 1 0 0 0 0 M END 3D MOL for NP0003799 (Aeruginopeptin 917S-B)RDKit 3D 153157 0 0 0 0 0 0 0 0999 V2000 0.1426 -5.7620 1.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2770 -5.5501 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0379 -4.1645 -0.0569 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4928 -4.0665 -1.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2521 -3.0500 0.8796 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4951 -2.8728 1.5266 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7091 -2.2370 1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7535 -1.0798 2.0844 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9927 -2.4512 0.7453 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4487 -3.9144 0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7505 -4.0749 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8460 -4.4380 -1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0904 -4.5604 -1.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2551 -4.3226 -1.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4928 -4.4522 -1.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1485 -3.9582 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9392 -3.8302 0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3186 -1.8138 -0.4808 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5822 -2.2564 -1.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3101 -0.8253 -0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0639 -1.1467 -1.7446 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5025 0.4105 0.0274 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7189 0.3619 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0385 0.0871 0.3240 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1094 0.0700 1.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6070 1.0612 -0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2622 1.6683 -0.5989 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6939 2.8665 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0401 3.6842 0.8304 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3560 3.2238 -0.6827 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7754 3.4675 -2.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2718 2.1931 -2.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5608 1.7282 -2.0659 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5177 2.7033 -2.3652 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3695 2.2095 -0.5463 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0076 2.1739 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6439 1.4482 -1.8183 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1344 2.8317 -0.1147 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0705 4.2870 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1314 4.9088 0.8297 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3744 4.7427 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2333 5.7100 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1598 7.1113 0.2998 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0538 7.9454 -0.8176 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0006 7.2269 1.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8139 6.4218 0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4634 2.1863 1.1308 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 1.7302 1.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1252 2.2086 2.7505 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5484 0.7348 0.9498 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9068 1.0214 1.3330 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1033 0.7115 0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0637 0.0963 -0.4189 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3630 1.1191 1.2676 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9562 2.4288 0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3060 2.5419 -0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1399 2.4811 -1.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2497 1.9035 -2.7604 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0268 2.9216 -1.0947 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3623 0.0567 1.1382 N 0 0 0 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H 0 0 0 0 0 0 0 0 0 0 0 0 1.2048 4.5751 1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6257 3.7746 -0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1257 5.4737 -0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1400 7.3250 0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1222 8.0189 -1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3223 6.9079 2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6822 8.2869 1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6426 6.6522 -0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0561 6.6773 1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3908 2.0607 1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4570 0.7669 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9969 1.5430 2.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1311 1.2320 2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9264 2.6086 1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3244 3.2970 1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8662 3.4851 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9890 1.6873 -0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1334 1.8889 -3.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4060 1.4716 -3.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9046 -0.0153 0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5683 -1.4915 2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6075 -2.5715 3.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2244 -3.4397 1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0056 -3.8045 1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2597 -2.6418 -0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2263 -2.0670 -2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0223 -2.3834 -4.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9659 -1.9339 -2.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9931 -2.5035 -0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1524 -1.2003 1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0509 -0.0015 3.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4606 -0.1618 2.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4427 -1.6337 3.2297 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 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 18 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 24 26 1 0 0 0 0 22 27 1 0 0 0 0 27 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 30 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 38 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 2 0 0 0 0 54 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 63 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 71 72 2 0 0 0 0 50 73 1 0 0 0 0 73 74 1 0 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 76 5 1 0 0 0 0 17 11 1 0 0 0 0 33 27 1 0 0 0 0 46 40 1 0 0 0 0 72 66 1 0 0 0 0 1 78 1 0 0 0 0 1 79 1 0 0 0 0 1 80 1 0 0 0 0 2 81 1 0 0 0 0 2 82 1 0 0 0 0 3 83 1 6 0 0 0 4 84 1 0 0 0 0 4 85 1 0 0 0 0 4 86 1 0 0 0 0 5 87 1 1 0 0 0 6 88 1 0 0 0 0 9 89 1 1 0 0 0 10 90 1 0 0 0 0 10 91 1 0 0 0 0 12 92 1 0 0 0 0 13 93 1 0 0 0 0 15 94 1 0 0 0 0 16 95 1 0 0 0 0 17 96 1 0 0 0 0 19 97 1 0 0 0 0 19 98 1 0 0 0 0 19 99 1 0 0 0 0 22100 1 1 0 0 0 23101 1 0 0 0 0 23102 1 0 0 0 0 24103 1 6 0 0 0 25104 1 0 0 0 0 25105 1 0 0 0 0 25106 1 0 0 0 0 26107 1 0 0 0 0 26108 1 0 0 0 0 26109 1 0 0 0 0 30110 1 1 0 0 0 31111 1 0 0 0 0 31112 1 0 0 0 0 32113 1 0 0 0 0 32114 1 0 0 0 0 33115 1 6 0 0 0 34116 1 0 0 0 0 35117 1 0 0 0 0 38118 1 6 0 0 0 39119 1 0 0 0 0 39120 1 0 0 0 0 40121 1 1 0 0 0 41122 1 0 0 0 0 42123 1 0 0 0 0 43124 1 1 0 0 0 44125 1 0 0 0 0 45126 1 0 0 0 0 45127 1 0 0 0 0 46128 1 0 0 0 0 46129 1 0 0 0 0 47130 1 0 0 0 0 50131 1 6 0 0 0 51132 1 0 0 0 0 54133 1 1 0 0 0 55134 1 0 0 0 0 55135 1 0 0 0 0 56136 1 0 0 0 0 56137 1 0 0 0 0 58138 1 0 0 0 0 58139 1 0 0 0 0 60140 1 0 0 0 0 63141 1 6 0 0 0 64142 1 0 0 0 0 65143 1 0 0 0 0 65144 1 0 0 0 0 67145 1 0 0 0 0 68146 1 0 0 0 0 70147 1 0 0 0 0 71148 1 0 0 0 0 72149 1 0 0 0 0 73150 1 1 0 0 0 74151 1 0 0 0 0 74152 1 0 0 0 0 74153 1 0 0 0 0 M END > <DATABASE_ID> NP0003799 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(O[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@]2([H])C(=O)N([C@@]([H])(O[H])C([H])([H])C2([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])=C([H])[C@@]([H])(O[H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C54H76N8O15/c1-7-29(4)45-54(76)77-30(5)46(60-47(69)37(20-22-43(55)67)56-50(72)42(66)27-33-12-18-36(65)19-13-33)51(73)58-39(25-31-8-14-34(63)15-9-31)48(70)57-38-21-23-44(68)62(52(38)74)41(24-28(2)3)53(75)61(6)40(49(71)59-45)26-32-10-16-35(64)17-11-32/h8,10-14,16-19,28-31,34,37-42,44-46,63-66,68H,7,9,15,20-27H2,1-6H3,(H2,55,67)(H,56,72)(H,57,70)(H,58,73)(H,59,71)(H,60,69)/t29-,30-,31+,34-,37+,38+,39-,40+,41+,42+,44+,45+,46+/m1/s1 > <INCHI_KEY> OZABBUPKYTXOSK-FAXLDAIESA-N > <FORMULA> C54H76N8O15 > <MOLECULAR_WEIGHT> 1077.243 > <EXACT_MASS> 1076.543013779 > <JCHEM_ACCEPTOR_COUNT> 14 > <JCHEM_ATOM_COUNT> 153 > <JCHEM_AVERAGE_POLARIZABILITY> 111.92401719954934 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 11 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-N-[(2S,5S,8S,11R,12S,15R,18S,21S)-8-[(2R)-butan-2-yl]-21-hydroxy-15-{[(1S,4S)-4-hydroxycyclohex-2-en-1-yl]methyl}-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]pentanediamide > <ALOGPS_LOGP> 1.35 > <JCHEM_LOGP> 0.37305026000000224 > <ALOGPS_LOGS> -4.16 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 9.796097052944145 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.199269228825164 > <JCHEM_PKA_STRONGEST_BASIC> -3.6282437993424432 > <JCHEM_POLAR_SURFACE_AREA> 356.66 > <JCHEM_REFRACTIVITY> 277.50710000000015 > <JCHEM_ROTATABLE_BOND_COUNT> 17 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.53e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-N-[(2S,5S,8S,11R,12S,15R,18S,21S)-8-[(2R)-butan-2-yl]-21-hydroxy-15-{[(1S,4S)-4-hydroxycyclohex-2-en-1-yl]methyl}-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]pentanediamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003799 (Aeruginopeptin 917S-B)RDKit 3D 153157 0 0 0 0 0 0 0 0999 V2000 0.1426 -5.7620 1.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2770 -5.5501 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0379 -4.1645 -0.0569 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4928 -4.0665 -1.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2521 -3.0500 0.8796 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4951 -2.8728 1.5266 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7091 -2.2370 1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7535 -1.0798 2.0844 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9927 -2.4512 0.7453 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4487 -3.9144 0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7505 -4.0749 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8460 -4.4380 -1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0904 -4.5604 -1.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2551 -4.3226 -1.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4928 -4.4522 -1.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1485 -3.9582 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9392 -3.8302 0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3186 -1.8138 -0.4808 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5822 -2.2564 -1.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3101 -0.8253 -0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0639 -1.1467 -1.7446 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5025 0.4105 0.0274 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7189 0.3619 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0385 0.0871 0.3240 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1094 0.0700 1.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6070 1.0612 -0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2622 1.6683 -0.5989 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6939 2.8665 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0401 3.6842 0.8304 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3560 3.2238 -0.6827 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7754 3.4675 -2.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2718 2.1931 -2.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5608 1.7282 -2.0659 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5177 2.7033 -2.3652 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3695 2.2095 -0.5463 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0076 2.1739 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6439 1.4482 -1.8183 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1344 2.8317 -0.1147 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0705 4.2870 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1314 4.9088 0.8297 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3744 4.7427 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2333 5.7100 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1598 7.1113 0.2998 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0538 7.9454 -0.8176 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0006 7.2269 1.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8139 6.4218 0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4634 2.1863 1.1308 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 1.7302 1.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1252 2.2086 2.7505 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5484 0.7348 0.9498 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9068 1.0214 1.3330 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1033 0.7115 0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0637 0.0963 -0.4189 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3630 1.1191 1.2676 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9562 2.4288 0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3060 2.5419 -0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1399 2.4811 -1.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2497 1.9035 -2.7604 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0268 2.9216 -1.0947 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3623 0.0567 1.1382 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5440 -0.8169 2.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8210 -0.6738 3.2847 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5273 -1.8976 2.2575 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5612 -2.4659 3.5624 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2149 -3.0029 1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1498 -2.6170 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3319 -2.4869 -0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2643 -2.1540 -2.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0850 -1.9492 -2.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0593 -1.6150 -4.1700 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9144 -2.0879 -2.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9503 -2.4140 -0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1809 -0.6877 1.4173 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4538 -0.6403 2.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5361 -1.3367 0.3783 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2744 -1.7805 0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6443 -1.2033 -0.4570 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7737 -5.7181 2.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9562 -5.1226 2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5031 -6.8208 2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2178 -6.2952 -0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3822 -5.7555 0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1367 -4.1915 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3662 -4.7668 -1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8498 -3.0601 -1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2799 -4.3721 -2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5693 -3.2025 1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4616 -3.4351 2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8381 -2.0566 1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6467 -4.5550 0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5275 -4.2549 1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0076 -4.6735 -1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1581 -4.8470 -2.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8411 -3.5953 -2.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0696 -3.7704 0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8986 -3.5449 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3151 -2.2800 -2.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1893 -3.2622 -1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7880 -1.5910 -1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6696 0.2500 0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8140 1.2996 1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5786 -0.4129 1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0898 -0.9143 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6592 -0.3561 2.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3909 1.1368 1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0061 -0.4726 1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3134 2.1032 -0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7300 1.0090 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2677 0.8222 -1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9605 4.1810 -0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6320 4.1632 -2.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0121 3.8986 -2.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4838 1.4607 -2.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5589 2.4350 -3.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8511 0.8274 -2.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9021 2.4719 -3.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7943 1.2824 -0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0161 2.7761 -0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9730 4.4723 0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1756 4.8266 -0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2048 4.5751 1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6257 3.7746 -0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1257 5.4737 -0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1400 7.3250 0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1222 8.0189 -1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3223 6.9079 2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6822 8.2869 1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6426 6.6522 -0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0561 6.6773 1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3908 2.0607 1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4570 0.7669 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9969 1.5430 2.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1311 1.2320 2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9264 2.6086 1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3244 3.2970 1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8662 3.4851 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9890 1.6873 -0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1334 1.8889 -3.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4060 1.4716 -3.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9046 -0.0153 0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5683 -1.4915 2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6075 -2.5715 3.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2244 -3.4397 1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0056 -3.8045 1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2597 -2.6418 -0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2263 -2.0670 -2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0223 -2.3834 -4.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9659 -1.9339 -2.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9931 -2.5035 -0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1524 -1.2003 1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0509 -0.0015 3.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4606 -0.1618 2.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4427 -1.6337 3.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 9 18 1 0 18 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 22 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 30 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 38 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 50 51 1 0 51 52 1 0 52 53 2 0 52 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 57 59 2 0 54 60 1 0 60 61 1 0 61 62 2 0 61 63 1 0 63 64 1 0 63 65 1 0 65 66 1 0 66 67 2 0 67 68 1 0 68 69 2 0 69 70 1 0 69 71 1 0 71 72 2 0 50 73 1 0 73 74 1 0 73 75 1 0 75 76 1 0 76 77 2 0 76 5 1 0 17 11 1 0 33 27 1 0 46 40 1 0 72 66 1 0 1 78 1 0 1 79 1 0 1 80 1 0 2 81 1 0 2 82 1 0 3 83 1 6 4 84 1 0 4 85 1 0 4 86 1 0 5 87 1 1 6 88 1 0 9 89 1 1 10 90 1 0 10 91 1 0 12 92 1 0 13 93 1 0 15 94 1 0 16 95 1 0 17 96 1 0 19 97 1 0 19 98 1 0 19 99 1 0 22100 1 1 23101 1 0 23102 1 0 24103 1 6 25104 1 0 25105 1 0 25106 1 0 26107 1 0 26108 1 0 26109 1 0 30110 1 1 31111 1 0 31112 1 0 32113 1 0 32114 1 0 33115 1 6 34116 1 0 35117 1 0 38118 1 6 39119 1 0 39120 1 0 40121 1 1 41122 1 0 42123 1 0 43124 1 1 44125 1 0 45126 1 0 45127 1 0 46128 1 0 46129 1 0 47130 1 0 50131 1 6 51132 1 0 54133 1 1 55134 1 0 55135 1 0 56136 1 0 56137 1 0 58138 1 0 58139 1 0 60140 1 0 63141 1 6 64142 1 0 65143 1 0 65144 1 0 67145 1 0 68146 1 0 70147 1 0 71148 1 0 72149 1 0 73150 1 1 74151 1 0 74152 1 0 74153 1 0 M END PDB for NP0003799 (Aeruginopeptin 917S-B)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 0.143 -5.762 1.896 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.277 -5.550 0.490 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.038 -4.165 -0.057 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.493 -4.066 -1.459 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.252 -3.050 0.880 0.00 0.00 C+0 HETATM 6 N UNK 0 -1.495 -2.873 1.527 0.00 0.00 N+0 HETATM 7 C UNK 0 -2.709 -2.237 1.402 0.00 0.00 C+0 HETATM 8 O UNK 0 -2.753 -1.080 2.084 0.00 0.00 O+0 HETATM 9 C UNK 0 -3.993 -2.451 0.745 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.449 -3.914 0.675 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.750 -4.075 0.035 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.846 -4.438 -1.281 0.00 0.00 C+0 HETATM 13 C UNK 0 -7.090 -4.560 -1.910 0.00 0.00 C+0 HETATM 14 C UNK 0 -8.255 -4.323 -1.226 0.00 0.00 C+0 HETATM 15 O UNK 0 -9.493 -4.452 -1.873 0.00 0.00 O+0 HETATM 16 C UNK 0 -8.149 -3.958 0.101 0.00 0.00 C+0 HETATM 17 C UNK 0 -6.939 -3.830 0.741 0.00 0.00 C+0 HETATM 18 N UNK 0 -4.319 -1.814 -0.481 0.00 0.00 N+0 HETATM 19 C UNK 0 -3.582 -2.256 -1.692 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.310 -0.825 -0.731 0.00 0.00 C+0 HETATM 21 O UNK 0 -6.064 -1.147 -1.745 0.00 0.00 O+0 HETATM 22 C UNK 0 -5.503 0.411 0.027 0.00 0.00 C+0 HETATM 23 C UNK 0 -6.719 0.362 0.901 0.00 0.00 C+0 HETATM 24 C UNK 0 -8.039 0.087 0.324 0.00 0.00 C+0 HETATM 25 C UNK 0 -9.109 0.070 1.461 0.00 0.00 C+0 HETATM 26 C UNK 0 -8.607 1.061 -0.665 0.00 0.00 C+0 HETATM 27 N UNK 0 -5.262 1.668 -0.599 0.00 0.00 N+0 HETATM 28 C UNK 0 -4.694 2.866 -0.046 0.00 0.00 C+0 HETATM 29 O UNK 0 -5.040 3.684 0.830 0.00 0.00 O+0 HETATM 30 C UNK 0 -3.356 3.224 -0.683 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.775 3.467 -2.128 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.272 2.193 -2.768 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.561 1.728 -2.066 0.00 0.00 C+0 HETATM 34 O UNK 0 -6.518 2.703 -2.365 0.00 0.00 O+0 HETATM 35 N UNK 0 -2.369 2.209 -0.546 0.00 0.00 N+0 HETATM 36 C UNK 0 -1.008 2.174 -0.805 0.00 0.00 C+0 HETATM 37 O UNK 0 -0.644 1.448 -1.818 0.00 0.00 O+0 HETATM 38 C UNK 0 0.134 2.832 -0.115 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.071 4.287 0.130 0.00 0.00 C+0 HETATM 40 C UNK 0 1.131 4.909 0.830 0.00 0.00 C+0 HETATM 41 C UNK 0 2.374 4.743 0.036 0.00 0.00 C+0 HETATM 42 C UNK 0 3.233 5.710 -0.179 0.00 0.00 C+0 HETATM 43 C UNK 0 3.160 7.111 0.300 0.00 0.00 C+0 HETATM 44 O UNK 0 3.054 7.945 -0.818 0.00 0.00 O+0 HETATM 45 C UNK 0 2.001 7.227 1.243 0.00 0.00 C+0 HETATM 46 C UNK 0 0.814 6.422 0.809 0.00 0.00 C+0 HETATM 47 N UNK 0 0.463 2.186 1.131 0.00 0.00 N+0 HETATM 48 C UNK 0 1.682 1.730 1.610 0.00 0.00 C+0 HETATM 49 O UNK 0 2.125 2.209 2.751 0.00 0.00 O+0 HETATM 50 C UNK 0 2.548 0.735 0.950 0.00 0.00 C+0 HETATM 51 N UNK 0 3.907 1.021 1.333 0.00 0.00 N+0 HETATM 52 C UNK 0 5.103 0.712 0.661 0.00 0.00 C+0 HETATM 53 O UNK 0 5.064 0.096 -0.419 0.00 0.00 O+0 HETATM 54 C UNK 0 6.363 1.119 1.268 0.00 0.00 C+0 HETATM 55 C UNK 0 6.956 2.429 0.859 0.00 0.00 C+0 HETATM 56 C UNK 0 7.306 2.542 -0.587 0.00 0.00 C+0 HETATM 57 C UNK 0 6.140 2.481 -1.450 0.00 0.00 C+0 HETATM 58 N UNK 0 6.250 1.904 -2.760 0.00 0.00 N+0 HETATM 59 O UNK 0 5.027 2.922 -1.095 0.00 0.00 O+0 HETATM 60 N UNK 0 7.362 0.057 1.138 0.00 0.00 N+0 HETATM 61 C UNK 0 7.544 -0.817 2.231 0.00 0.00 C+0 HETATM 62 O UNK 0 6.821 -0.674 3.285 0.00 0.00 O+0 HETATM 63 C UNK 0 8.527 -1.898 2.257 0.00 0.00 C+0 HETATM 64 O UNK 0 8.561 -2.466 3.562 0.00 0.00 O+0 HETATM 65 C UNK 0 8.215 -3.003 1.307 0.00 0.00 C+0 HETATM 66 C UNK 0 8.150 -2.617 -0.098 0.00 0.00 C+0 HETATM 67 C UNK 0 9.332 -2.487 -0.805 0.00 0.00 C+0 HETATM 68 C UNK 0 9.264 -2.154 -2.152 0.00 0.00 C+0 HETATM 69 C UNK 0 8.085 -1.949 -2.816 0.00 0.00 C+0 HETATM 70 O UNK 0 8.059 -1.615 -4.170 0.00 0.00 O+0 HETATM 71 C UNK 0 6.914 -2.088 -2.079 0.00 0.00 C+0 HETATM 72 C UNK 0 6.950 -2.414 -0.751 0.00 0.00 C+0 HETATM 73 C UNK 0 2.181 -0.688 1.417 0.00 0.00 C+0 HETATM 74 C UNK 0 1.454 -0.640 2.723 0.00 0.00 C+0 HETATM 75 O UNK 0 1.536 -1.337 0.378 0.00 0.00 O+0 HETATM 76 C UNK 0 0.274 -1.781 0.233 0.00 0.00 C+0 HETATM 77 O UNK 0 -0.644 -1.203 -0.457 0.00 0.00 O+0 HETATM 78 H UNK 0 -0.774 -5.718 2.547 0.00 0.00 H+0 HETATM 79 H UNK 0 0.956 -5.123 2.266 0.00 0.00 H+0 HETATM 80 H UNK 0 0.503 -6.821 2.042 0.00 0.00 H+0 HETATM 81 H UNK 0 0.218 -6.295 -0.161 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.382 -5.755 0.354 0.00 0.00 H+0 HETATM 83 H UNK 0 1.137 -4.191 -0.194 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.366 -4.767 -1.632 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.850 -3.060 -1.776 0.00 0.00 H+0 HETATM 86 H UNK 0 0.280 -4.372 -2.225 0.00 0.00 H+0 HETATM 87 H UNK 0 0.569 -3.203 1.674 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.462 -3.435 2.515 0.00 0.00 H+0 HETATM 89 H UNK 0 -4.838 -2.057 1.468 0.00 0.00 H+0 HETATM 90 H UNK 0 -3.647 -4.555 0.224 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.527 -4.255 1.742 0.00 0.00 H+0 HETATM 92 H UNK 0 -5.008 -4.673 -1.932 0.00 0.00 H+0 HETATM 93 H UNK 0 -7.158 -4.847 -2.957 0.00 0.00 H+0 HETATM 94 H UNK 0 -9.841 -3.595 -2.326 0.00 0.00 H+0 HETATM 95 H UNK 0 -9.070 -3.770 0.673 0.00 0.00 H+0 HETATM 96 H UNK 0 -6.899 -3.545 1.776 0.00 0.00 H+0 HETATM 97 H UNK 0 -4.315 -2.280 -2.549 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.189 -3.262 -1.511 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.788 -1.591 -1.979 0.00 0.00 H+0 HETATM 100 H UNK 0 -4.670 0.250 0.860 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.814 1.300 1.520 0.00 0.00 H+0 HETATM 102 H UNK 0 -6.579 -0.413 1.741 0.00 0.00 H+0 HETATM 103 H UNK 0 -8.090 -0.914 -0.156 0.00 0.00 H+0 HETATM 104 H UNK 0 -8.659 -0.356 2.372 0.00 0.00 H+0 HETATM 105 H UNK 0 -9.391 1.137 1.643 0.00 0.00 H+0 HETATM 106 H UNK 0 -10.006 -0.473 1.101 0.00 0.00 H+0 HETATM 107 H UNK 0 -8.313 2.103 -0.440 0.00 0.00 H+0 HETATM 108 H UNK 0 -9.730 1.009 -0.675 0.00 0.00 H+0 HETATM 109 H UNK 0 -8.268 0.822 -1.698 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.961 4.181 -0.335 0.00 0.00 H+0 HETATM 111 H UNK 0 -4.632 4.163 -2.075 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.012 3.899 -2.758 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.484 1.461 -2.777 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.559 2.435 -3.806 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.851 0.827 -2.528 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.902 2.472 -3.236 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.794 1.282 -0.181 0.00 0.00 H+0 HETATM 118 H UNK 0 1.016 2.776 -0.820 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.973 4.472 0.778 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.176 4.827 -0.829 0.00 0.00 H+0 HETATM 121 H UNK 0 1.205 4.575 1.874 0.00 0.00 H+0 HETATM 122 H UNK 0 2.626 3.775 -0.414 0.00 0.00 H+0 HETATM 123 H UNK 0 4.126 5.474 -0.788 0.00 0.00 H+0 HETATM 124 H UNK 0 4.140 7.325 0.789 0.00 0.00 H+0 HETATM 125 H UNK 0 2.122 8.019 -1.147 0.00 0.00 H+0 HETATM 126 H UNK 0 2.322 6.908 2.259 0.00 0.00 H+0 HETATM 127 H UNK 0 1.682 8.287 1.228 0.00 0.00 H+0 HETATM 128 H UNK 0 0.643 6.652 -0.273 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.056 6.677 1.409 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.391 2.061 1.777 0.00 0.00 H+0 HETATM 131 H UNK 0 2.457 0.767 -0.132 0.00 0.00 H+0 HETATM 132 H UNK 0 3.997 1.543 2.265 0.00 0.00 H+0 HETATM 133 H UNK 0 6.131 1.232 2.387 0.00 0.00 H+0 HETATM 134 H UNK 0 7.926 2.609 1.422 0.00 0.00 H+0 HETATM 135 H UNK 0 6.324 3.297 1.200 0.00 0.00 H+0 HETATM 136 H UNK 0 7.866 3.485 -0.805 0.00 0.00 H+0 HETATM 137 H UNK 0 7.989 1.687 -0.843 0.00 0.00 H+0 HETATM 138 H UNK 0 7.133 1.889 -3.279 0.00 0.00 H+0 HETATM 139 H UNK 0 5.406 1.472 -3.227 0.00 0.00 H+0 HETATM 140 H UNK 0 7.905 -0.015 0.286 0.00 0.00 H+0 HETATM 141 H UNK 0 9.568 -1.492 2.084 0.00 0.00 H+0 HETATM 142 H UNK 0 7.607 -2.571 3.855 0.00 0.00 H+0 HETATM 143 H UNK 0 7.224 -3.440 1.655 0.00 0.00 H+0 HETATM 144 H UNK 0 9.006 -3.805 1.452 0.00 0.00 H+0 HETATM 145 H UNK 0 10.260 -2.642 -0.304 0.00 0.00 H+0 HETATM 146 H UNK 0 10.226 -2.067 -2.665 0.00 0.00 H+0 HETATM 147 H UNK 0 8.022 -2.383 -4.829 0.00 0.00 H+0 HETATM 148 H UNK 0 5.966 -1.934 -2.572 0.00 0.00 H+0 HETATM 149 H UNK 0 5.993 -2.503 -0.222 0.00 0.00 H+0 HETATM 150 H UNK 0 3.152 -1.200 1.595 0.00 0.00 H+0 HETATM 151 H UNK 0 2.051 -0.002 3.443 0.00 0.00 H+0 HETATM 152 H UNK 0 0.461 -0.162 2.679 0.00 0.00 H+0 HETATM 153 H UNK 0 1.443 -1.634 3.230 0.00 0.00 H+0 CONECT 1 2 78 79 80 CONECT 2 1 3 81 82 CONECT 3 2 4 5 83 CONECT 4 3 84 85 86 CONECT 5 3 6 76 87 CONECT 6 5 7 88 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 18 89 CONECT 10 9 11 90 91 CONECT 11 10 12 17 CONECT 12 11 13 92 CONECT 13 12 14 93 CONECT 14 13 15 16 CONECT 15 14 94 CONECT 16 14 17 95 CONECT 17 16 11 96 CONECT 18 9 19 20 CONECT 19 18 97 98 99 CONECT 20 18 21 22 CONECT 21 20 CONECT 22 20 23 27 100 CONECT 23 22 24 101 102 CONECT 24 23 25 26 103 CONECT 25 24 104 105 106 CONECT 26 24 107 108 109 CONECT 27 22 28 33 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 35 110 CONECT 31 30 32 111 112 CONECT 32 31 33 113 114 CONECT 33 32 34 27 115 CONECT 34 33 116 CONECT 35 30 36 117 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 47 118 CONECT 39 38 40 119 120 CONECT 40 39 41 46 121 CONECT 41 40 42 122 CONECT 42 41 43 123 CONECT 43 42 44 45 124 CONECT 44 43 125 CONECT 45 43 46 126 127 CONECT 46 45 40 128 129 CONECT 47 38 48 130 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 73 131 CONECT 51 50 52 132 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 60 133 CONECT 55 54 56 134 135 CONECT 56 55 57 136 137 CONECT 57 56 58 59 CONECT 58 57 138 139 CONECT 59 57 CONECT 60 54 61 140 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 65 141 CONECT 64 63 142 CONECT 65 63 66 143 144 CONECT 66 65 67 72 CONECT 67 66 68 145 CONECT 68 67 69 146 CONECT 69 68 70 71 CONECT 70 69 147 CONECT 71 69 72 148 CONECT 72 71 66 149 CONECT 73 50 74 75 150 CONECT 74 73 151 152 153 CONECT 75 73 76 CONECT 76 75 77 5 CONECT 77 76 CONECT 78 1 CONECT 79 1 CONECT 80 1 CONECT 81 2 CONECT 82 2 CONECT 83 3 CONECT 84 4 CONECT 85 4 CONECT 86 4 CONECT 87 5 CONECT 88 6 CONECT 89 9 CONECT 90 10 CONECT 91 10 CONECT 92 12 CONECT 93 13 CONECT 94 15 CONECT 95 16 CONECT 96 17 CONECT 97 19 CONECT 98 19 CONECT 99 19 CONECT 100 22 CONECT 101 23 CONECT 102 23 CONECT 103 24 CONECT 104 25 CONECT 105 25 CONECT 106 25 CONECT 107 26 CONECT 108 26 CONECT 109 26 CONECT 110 30 CONECT 111 31 CONECT 112 31 CONECT 113 32 CONECT 114 32 CONECT 115 33 CONECT 116 34 CONECT 117 35 CONECT 118 38 CONECT 119 39 CONECT 120 39 CONECT 121 40 CONECT 122 41 CONECT 123 42 CONECT 124 43 CONECT 125 44 CONECT 126 45 CONECT 127 45 CONECT 128 46 CONECT 129 46 CONECT 130 47 CONECT 131 50 CONECT 132 51 CONECT 133 54 CONECT 134 55 CONECT 135 55 CONECT 136 56 CONECT 137 56 CONECT 138 58 CONECT 139 58 CONECT 140 60 CONECT 141 63 CONECT 142 64 CONECT 143 65 CONECT 144 65 CONECT 145 67 CONECT 146 68 CONECT 147 70 CONECT 148 71 CONECT 149 72 CONECT 150 73 CONECT 151 74 CONECT 152 74 CONECT 153 74 MASTER 0 0 0 0 0 0 0 0 153 0 314 0 END SMILES for NP0003799 (Aeruginopeptin 917S-B)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(O[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@]2([H])C(=O)N([C@@]([H])(O[H])C([H])([H])C2([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])=C([H])[C@@]([H])(O[H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H] INCHI for NP0003799 (Aeruginopeptin 917S-B)InChI=1S/C54H76N8O15/c1-7-29(4)45-54(76)77-30(5)46(60-47(69)37(20-22-43(55)67)56-50(72)42(66)27-33-12-18-36(65)19-13-33)51(73)58-39(25-31-8-14-34(63)15-9-31)48(70)57-38-21-23-44(68)62(52(38)74)41(24-28(2)3)53(75)61(6)40(49(71)59-45)26-32-10-16-35(64)17-11-32/h8,10-14,16-19,28-31,34,37-42,44-46,63-66,68H,7,9,15,20-27H2,1-6H3,(H2,55,67)(H,56,72)(H,57,70)(H,58,73)(H,59,71)(H,60,69)/t29-,30-,31+,34-,37+,38+,39-,40+,41+,42+,44+,45+,46+/m1/s1 3D Structure for NP0003799 (Aeruginopeptin 917S-B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C54H76N8O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1077.2430 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1076.54301 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-N-[(2S,5S,8S,11R,12S,15R,18S,21S)-8-[(2R)-butan-2-yl]-21-hydroxy-15-{[(1S,4S)-4-hydroxycyclohex-2-en-1-yl]methyl}-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]pentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-N-[(2S,5S,8S,11R,12S,15R,18S,21S)-8-[(2R)-butan-2-yl]-21-hydroxy-15-{[(1S,4S)-4-hydroxycyclohex-2-en-1-yl]methyl}-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]pentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC(C)[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CC(C)C)N2C(O)CCC(NC(=O)C(CC3CCC(O)C=C3)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)C(O)CC3=CC=C(O)C=C3)[C@@H](C)OC1=O)C2=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C54H76N8O15/c1-7-29(4)45-54(76)77-30(5)46(60-47(69)37(20-22-43(55)67)56-50(72)42(66)27-33-12-18-36(65)19-13-33)51(73)58-39(25-31-8-14-34(63)15-9-31)48(70)57-38-21-23-44(68)62(52(38)74)41(24-28(2)3)53(75)61(6)40(49(71)59-45)26-32-10-16-35(64)17-11-32/h8,10-14,16-19,28-31,34,37-42,44-46,63-66,68H,7,9,15,20-27H2,1-6H3,(H2,55,67)(H,56,72)(H,57,70)(H,58,73)(H,59,71)(H,60,69)/t29?,30-,31?,34?,37+,38?,39?,40+,41+,42?,44?,45+,46+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | OZABBUPKYTXOSK-FAXLDAIESA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA009923 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78445521 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139585841 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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