Showing NP-Card for Aeruginosin NOL3 (NP0012119)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 21:35:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:10:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0012119 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Aeruginosin NOL3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Aeruginosin NOL3 is found in Nodularia spumigena AV1. Based on a literature review very few articles have been published on Aeruginosin NOL3. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0012119 (Aeruginosin NOL3)Mrv1652307012121583D 90 92 0 0 0 0 999 V2000 6.3235 6.7223 -1.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6839 5.4386 -2.3487 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1520 4.6014 -1.2300 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5372 3.3434 -1.8287 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9779 2.4637 -0.7419 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3604 1.2280 -1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4067 0.9935 -2.4901 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7117 0.2910 -0.4190 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0913 -0.9295 -0.9088 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7901 -2.1250 -0.3462 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7945 -2.1851 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7996 -2.7377 1.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8196 -2.8023 3.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9019 -2.2852 3.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9414 -2.3412 5.3763 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9137 -1.7248 3.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8774 -1.6683 1.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6575 -0.8252 -0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2551 0.2194 -0.2540 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3437 -1.7013 -1.3511 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7566 -1.4495 -1.1686 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1365 -1.1335 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3174 -1.2289 1.1387 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4696 -0.7206 0.4715 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9316 -0.3793 1.8230 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9656 -1.3575 2.2944 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4077 -1.0994 3.5780 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3958 1.0308 1.7428 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9242 1.6531 2.9845 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3374 3.1103 2.7123 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1212 3.8048 2.2625 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2069 4.8401 1.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0224 5.4938 1.0991 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5077 5.3157 1.1305 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5129 -2.6157 -1.7080 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6245 -2.9719 -2.8606 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8325 -4.3770 -3.3763 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5038 -5.0580 -3.7050 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3959 -5.1983 -2.5163 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2708 -6.4777 -1.9978 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1041 -4.1889 -1.4671 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2498 -2.8840 -2.1454 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6464 7.5861 -1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6818 6.5644 -0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2185 6.9532 -2.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4325 4.8526 -2.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8453 5.7197 -3.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0049 4.3226 -0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4330 5.1358 -0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3038 2.8584 -2.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6767 3.6886 -2.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 3.0315 -0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7780 2.1508 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 0.5337 0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 -0.9462 -2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8902 -2.0785 -0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4921 -3.0928 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9333 -3.1483 1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0260 -3.2431 3.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3726 -3.1732 5.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7509 -1.3262 3.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6736 -1.2283 1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9749 -0.5823 -1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1442 -0.6516 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0680 -0.4542 2.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6385 -2.4025 2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8951 -1.3173 1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4545 -1.9485 4.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2100 1.1124 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5611 1.6355 1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0909 1.7146 3.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7484 1.1150 3.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0320 3.1706 1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7317 3.5534 3.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1221 6.2672 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1168 5.1853 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1201 5.6800 1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7471 5.2623 0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6590 -3.4278 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5140 -2.2392 -2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7259 -2.1924 -3.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3479 -4.2773 -4.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4722 -4.9872 -2.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7494 -6.0189 -4.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 -4.4443 -4.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4237 -4.9378 -2.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4834 -6.4326 -1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4643 -4.2504 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1138 -4.6205 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4263 -2.7566 -3.0308 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 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 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 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 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 2 3 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 21 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 17 11 1 0 0 0 0 42 20 1 0 0 0 0 42 36 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 4 50 1 0 0 0 0 4 51 1 0 0 0 0 5 52 1 0 0 0 0 5 53 1 0 0 0 0 8 54 1 0 0 0 0 9 55 1 6 0 0 0 10 56 1 0 0 0 0 10 57 1 0 0 0 0 12 58 1 0 0 0 0 13 59 1 0 0 0 0 15 60 1 0 0 0 0 16 61 1 0 0 0 0 17 62 1 0 0 0 0 21 63 1 6 0 0 0 24 64 1 0 0 0 0 25 65 1 1 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 36 81 1 6 0 0 0 37 82 1 0 0 0 0 37 83 1 0 0 0 0 38 84 1 0 0 0 0 38 85 1 0 0 0 0 39 86 1 6 0 0 0 40 87 1 0 0 0 0 41 88 1 0 0 0 0 41 89 1 0 0 0 0 42 90 1 6 0 0 0 M END 3D MOL for NP0012119 (Aeruginosin NOL3)RDKit 3D 90 92 0 0 0 0 0 0 0 0999 V2000 6.3235 6.7223 -1.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6839 5.4386 -2.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1520 4.6014 -1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5372 3.3434 -1.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9779 2.4637 -0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3604 1.2280 -1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4067 0.9935 -2.4901 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7117 0.2910 -0.4190 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0913 -0.9295 -0.9088 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7901 -2.1250 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7945 -2.1851 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7996 -2.7377 1.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8196 -2.8023 3.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9019 -2.2852 3.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9414 -2.3412 5.3763 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9137 -1.7248 3.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8774 -1.6683 1.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6575 -0.8252 -0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2551 0.2194 -0.2540 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3437 -1.7013 -1.3511 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7566 -1.4495 -1.1686 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1365 -1.1335 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3174 -1.2289 1.1387 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4696 -0.7206 0.4715 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9316 -0.3793 1.8230 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9656 -1.3575 2.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4077 -1.0994 3.5780 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3958 1.0308 1.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9242 1.6531 2.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3374 3.1103 2.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1212 3.8048 2.2625 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2069 4.8401 1.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0224 5.4938 1.0991 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5077 5.3157 1.1305 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5129 -2.6157 -1.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6245 -2.9719 -2.8606 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8325 -4.3770 -3.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5038 -5.0580 -3.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3959 -5.1983 -2.5163 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2708 -6.4777 -1.9978 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1041 -4.1889 -1.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2498 -2.8840 -2.1454 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6464 7.5861 -1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6818 6.5644 -0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2185 6.9532 -2.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4325 4.8526 -2.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8453 5.7197 -3.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0049 4.3226 -0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4330 5.1358 -0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3038 2.8584 -2.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6767 3.6886 -2.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 3.0315 -0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7780 2.1508 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 0.5337 0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 -0.9462 -2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8902 -2.0785 -0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4921 -3.0928 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9333 -3.1483 1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0260 -3.2431 3.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3726 -3.1732 5.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7509 -1.3262 3.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6736 -1.2283 1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9749 -0.5823 -1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1442 -0.6516 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0680 -0.4542 2.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6385 -2.4025 2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8951 -1.3173 1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4545 -1.9485 4.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2100 1.1124 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5611 1.6355 1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0909 1.7146 3.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7484 1.1150 3.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0320 3.1706 1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7317 3.5534 3.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1221 6.2672 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1168 5.1853 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1201 5.6800 1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7471 5.2623 0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6590 -3.4278 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5140 -2.2392 -2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7259 -2.1924 -3.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3479 -4.2773 -4.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4722 -4.9872 -2.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7494 -6.0189 -4.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 -4.4443 -4.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4237 -4.9378 -2.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4834 -6.4326 -1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4643 -4.2504 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1138 -4.6205 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4263 -2.7566 -3.0308 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 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 25 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 3 32 33 1 0 32 34 1 0 21 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 17 11 1 0 42 20 1 0 42 36 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 46 1 0 2 47 1 0 3 48 1 0 3 49 1 0 4 50 1 0 4 51 1 0 5 52 1 0 5 53 1 0 8 54 1 0 9 55 1 6 10 56 1 0 10 57 1 0 12 58 1 0 13 59 1 0 15 60 1 0 16 61 1 0 17 62 1 0 21 63 1 6 24 64 1 0 25 65 1 1 26 66 1 0 26 67 1 0 27 68 1 0 28 69 1 0 28 70 1 0 29 71 1 0 29 72 1 0 30 73 1 0 30 74 1 0 33 75 1 0 33 76 1 0 34 77 1 0 34 78 1 0 35 79 1 0 35 80 1 0 36 81 1 6 37 82 1 0 37 83 1 0 38 84 1 0 38 85 1 0 39 86 1 6 40 87 1 0 41 88 1 0 41 89 1 0 42 90 1 6 M END 3D SDF for NP0012119 (Aeruginosin NOL3)Mrv1652307012121583D 90 92 0 0 0 0 999 V2000 6.3235 6.7223 -1.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6839 5.4386 -2.3487 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1520 4.6014 -1.2300 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5372 3.3434 -1.8287 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9779 2.4637 -0.7419 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3604 1.2280 -1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4067 0.9935 -2.4901 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7117 0.2910 -0.4190 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0913 -0.9295 -0.9088 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7901 -2.1250 -0.3462 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7945 -2.1851 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7996 -2.7377 1.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8196 -2.8023 3.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9019 -2.2852 3.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9414 -2.3412 5.3763 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9137 -1.7248 3.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8774 -1.6683 1.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6575 -0.8252 -0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2551 0.2194 -0.2540 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3437 -1.7013 -1.3511 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7566 -1.4495 -1.1686 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1365 -1.1335 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3174 -1.2289 1.1387 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4696 -0.7206 0.4715 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9316 -0.3793 1.8230 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9656 -1.3575 2.2944 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4077 -1.0994 3.5780 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3958 1.0308 1.7428 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9242 1.6531 2.9845 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3374 3.1103 2.7123 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1212 3.8048 2.2625 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2069 4.8401 1.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0224 5.4938 1.0991 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5077 5.3157 1.1305 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5129 -2.6157 -1.7080 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6245 -2.9719 -2.8606 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8325 -4.3770 -3.3763 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5038 -5.0580 -3.7050 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3959 -5.1983 -2.5163 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2708 -6.4777 -1.9978 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1041 -4.1889 -1.4671 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2498 -2.8840 -2.1454 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6464 7.5861 -1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6818 6.5644 -0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2185 6.9532 -2.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4325 4.8526 -2.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8453 5.7197 -3.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0049 4.3226 -0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4330 5.1358 -0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3038 2.8584 -2.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6767 3.6886 -2.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 3.0315 -0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7780 2.1508 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 0.5337 0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 -0.9462 -2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8902 -2.0785 -0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4921 -3.0928 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9333 -3.1483 1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0260 -3.2431 3.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3726 -3.1732 5.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7509 -1.3262 3.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6736 -1.2283 1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9749 -0.5823 -1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1442 -0.6516 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0680 -0.4542 2.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6385 -2.4025 2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8951 -1.3173 1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4545 -1.9485 4.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2100 1.1124 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5611 1.6355 1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0909 1.7146 3.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7484 1.1150 3.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0320 3.1706 1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7317 3.5534 3.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1221 6.2672 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1168 5.1853 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1201 5.6800 1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7471 5.2623 0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6590 -3.4278 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5140 -2.2392 -2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7259 -2.1924 -3.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3479 -4.2773 -4.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4722 -4.9872 -2.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7494 -6.0189 -4.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 -4.4443 -4.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4237 -4.9378 -2.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4834 -6.4326 -1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4643 -4.2504 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1138 -4.6205 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4263 -2.7566 -3.0308 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 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 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 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 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 2 3 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 21 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 17 11 1 0 0 0 0 42 20 1 0 0 0 0 42 36 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 4 50 1 0 0 0 0 4 51 1 0 0 0 0 5 52 1 0 0 0 0 5 53 1 0 0 0 0 8 54 1 0 0 0 0 9 55 1 6 0 0 0 10 56 1 0 0 0 0 10 57 1 0 0 0 0 12 58 1 0 0 0 0 13 59 1 0 0 0 0 15 60 1 0 0 0 0 16 61 1 0 0 0 0 17 62 1 0 0 0 0 21 63 1 6 0 0 0 24 64 1 0 0 0 0 25 65 1 1 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 36 81 1 6 0 0 0 37 82 1 0 0 0 0 37 83 1 0 0 0 0 38 84 1 0 0 0 0 38 85 1 0 0 0 0 39 86 1 6 0 0 0 40 87 1 0 0 0 0 41 88 1 0 0 0 0 41 89 1 0 0 0 0 42 90 1 6 0 0 0 M END > <DATABASE_ID> NP0012119 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)N1[C@]([H])(C(=O)N([H])[C@]([H])(C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]12[H] > <INCHI_IDENTIFIER> InChI=1S/C30H48N6O6/c1-2-3-4-7-27(40)35-24(15-19-8-11-22(38)12-9-19)29(42)36-25-17-23(39)13-10-20(25)16-26(36)28(41)34-21(18-37)6-5-14-33-30(31)32/h8-9,11-12,20-21,23-26,37-39H,2-7,10,13-18H2,1H3,(H,34,41)(H,35,40)(H4,31,32,33)/t20-,21-,23-,24-,25-,26-/m0/s1 > <INCHI_KEY> KVEGLZCDCVSBQX-ZHYXHTNASA-N > <FORMULA> C30H48N6O6 > <MOLECULAR_WEIGHT> 588.75 > <EXACT_MASS> 588.36353329 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 90 > <JCHEM_AVERAGE_POLARIZABILITY> 65.63910203071083 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3aS,6S,7aS)-N-[(2S)-5-[(diaminomethylidene)amino]-1-hydroxypentan-2-yl]-1-[(2S)-2-hexanamido-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-octahydro-1H-indole-2-carboxamide > <ALOGPS_LOGP> 1.03 > <JCHEM_LOGP> -0.10993275442130009 > <ALOGPS_LOGS> -3.65 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 12.828628245992721 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.496297440054574 > <JCHEM_PKA_STRONGEST_BASIC> 11.26700865335169 > <JCHEM_POLAR_SURFACE_AREA> 203.60000000000002 > <JCHEM_REFRACTIVITY> 158.35949999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 15 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.31e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3aS,6S,7aS)-N-[(2S)-5-[(diaminomethylidene)amino]-1-hydroxypentan-2-yl]-1-[(2S)-2-hexanamido-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-octahydroindole-2-carboxamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0012119 (Aeruginosin NOL3)RDKit 3D 90 92 0 0 0 0 0 0 0 0999 V2000 6.3235 6.7223 -1.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6839 5.4386 -2.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1520 4.6014 -1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5372 3.3434 -1.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9779 2.4637 -0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3604 1.2280 -1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4067 0.9935 -2.4901 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7117 0.2910 -0.4190 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0913 -0.9295 -0.9088 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7901 -2.1250 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7945 -2.1851 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7996 -2.7377 1.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8196 -2.8023 3.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9019 -2.2852 3.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9414 -2.3412 5.3763 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9137 -1.7248 3.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8774 -1.6683 1.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6575 -0.8252 -0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2551 0.2194 -0.2540 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3437 -1.7013 -1.3511 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7566 -1.4495 -1.1686 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1365 -1.1335 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3174 -1.2289 1.1387 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4696 -0.7206 0.4715 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9316 -0.3793 1.8230 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9656 -1.3575 2.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4077 -1.0994 3.5780 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3958 1.0308 1.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9242 1.6531 2.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3374 3.1103 2.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1212 3.8048 2.2625 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2069 4.8401 1.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0224 5.4938 1.0991 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5077 5.3157 1.1305 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5129 -2.6157 -1.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6245 -2.9719 -2.8606 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8325 -4.3770 -3.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5038 -5.0580 -3.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3959 -5.1983 -2.5163 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2708 -6.4777 -1.9978 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1041 -4.1889 -1.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2498 -2.8840 -2.1454 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6464 7.5861 -1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6818 6.5644 -0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2185 6.9532 -2.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4325 4.8526 -2.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8453 5.7197 -3.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0049 4.3226 -0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4330 5.1358 -0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3038 2.8584 -2.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6767 3.6886 -2.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 3.0315 -0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7780 2.1508 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 0.5337 0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 -0.9462 -2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8902 -2.0785 -0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4921 -3.0928 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9333 -3.1483 1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0260 -3.2431 3.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3726 -3.1732 5.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7509 -1.3262 3.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6736 -1.2283 1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9749 -0.5823 -1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1442 -0.6516 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0680 -0.4542 2.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6385 -2.4025 2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8951 -1.3173 1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4545 -1.9485 4.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2100 1.1124 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5611 1.6355 1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0909 1.7146 3.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7484 1.1150 3.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0320 3.1706 1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7317 3.5534 3.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1221 6.2672 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1168 5.1853 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1201 5.6800 1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7471 5.2623 0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6590 -3.4278 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5140 -2.2392 -2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7259 -2.1924 -3.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3479 -4.2773 -4.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4722 -4.9872 -2.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7494 -6.0189 -4.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 -4.4443 -4.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4237 -4.9378 -2.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4834 -6.4326 -1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4643 -4.2504 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1138 -4.6205 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4263 -2.7566 -3.0308 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 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 25 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 3 32 33 1 0 32 34 1 0 21 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 17 11 1 0 42 20 1 0 42 36 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 46 1 0 2 47 1 0 3 48 1 0 3 49 1 0 4 50 1 0 4 51 1 0 5 52 1 0 5 53 1 0 8 54 1 0 9 55 1 6 10 56 1 0 10 57 1 0 12 58 1 0 13 59 1 0 15 60 1 0 16 61 1 0 17 62 1 0 21 63 1 6 24 64 1 0 25 65 1 1 26 66 1 0 26 67 1 0 27 68 1 0 28 69 1 0 28 70 1 0 29 71 1 0 29 72 1 0 30 73 1 0 30 74 1 0 33 75 1 0 33 76 1 0 34 77 1 0 34 78 1 0 35 79 1 0 35 80 1 0 36 81 1 6 37 82 1 0 37 83 1 0 38 84 1 0 38 85 1 0 39 86 1 6 40 87 1 0 41 88 1 0 41 89 1 0 42 90 1 6 M END PDB for NP0012119 (Aeruginosin NOL3)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 6.324 6.722 -1.847 0.00 0.00 C+0 HETATM 2 C UNK 0 5.684 5.439 -2.349 0.00 0.00 C+0 HETATM 3 C UNK 0 5.152 4.601 -1.230 0.00 0.00 C+0 HETATM 4 C UNK 0 4.537 3.343 -1.829 0.00 0.00 C+0 HETATM 5 C UNK 0 3.978 2.464 -0.742 0.00 0.00 C+0 HETATM 6 C UNK 0 3.360 1.228 -1.261 0.00 0.00 C+0 HETATM 7 O UNK 0 3.407 0.994 -2.490 0.00 0.00 O+0 HETATM 8 N UNK 0 2.712 0.291 -0.419 0.00 0.00 N+0 HETATM 9 C UNK 0 2.091 -0.930 -0.909 0.00 0.00 C+0 HETATM 10 C UNK 0 2.790 -2.125 -0.346 0.00 0.00 C+0 HETATM 11 C UNK 0 2.795 -2.185 1.140 0.00 0.00 C+0 HETATM 12 C UNK 0 1.800 -2.738 1.908 0.00 0.00 C+0 HETATM 13 C UNK 0 1.820 -2.802 3.276 0.00 0.00 C+0 HETATM 14 C UNK 0 2.902 -2.285 3.985 0.00 0.00 C+0 HETATM 15 O UNK 0 2.941 -2.341 5.376 0.00 0.00 O+0 HETATM 16 C UNK 0 3.914 -1.725 3.243 0.00 0.00 C+0 HETATM 17 C UNK 0 3.877 -1.668 1.872 0.00 0.00 C+0 HETATM 18 C UNK 0 0.658 -0.825 -0.848 0.00 0.00 C+0 HETATM 19 O UNK 0 0.255 0.219 -0.254 0.00 0.00 O+0 HETATM 20 N UNK 0 -0.344 -1.701 -1.351 0.00 0.00 N+0 HETATM 21 C UNK 0 -1.757 -1.450 -1.169 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.136 -1.133 0.229 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.317 -1.229 1.139 0.00 0.00 O+0 HETATM 24 N UNK 0 -3.470 -0.721 0.472 0.00 0.00 N+0 HETATM 25 C UNK 0 -3.932 -0.379 1.823 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.966 -1.357 2.294 0.00 0.00 C+0 HETATM 27 O UNK 0 -5.408 -1.099 3.578 0.00 0.00 O+0 HETATM 28 C UNK 0 -4.396 1.031 1.743 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.924 1.653 2.985 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.337 3.110 2.712 0.00 0.00 C+0 HETATM 31 N UNK 0 -4.121 3.805 2.263 0.00 0.00 N+0 HETATM 32 C UNK 0 -4.207 4.840 1.521 0.00 0.00 C+0 HETATM 33 N UNK 0 -3.022 5.494 1.099 0.00 0.00 N+0 HETATM 34 N UNK 0 -5.508 5.316 1.131 0.00 0.00 N+0 HETATM 35 C UNK 0 -2.513 -2.616 -1.708 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.625 -2.972 -2.861 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.833 -4.377 -3.376 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.504 -5.058 -3.705 0.00 0.00 C+0 HETATM 39 C UNK 0 0.396 -5.198 -2.516 0.00 0.00 C+0 HETATM 40 O UNK 0 0.271 -6.478 -1.998 0.00 0.00 O+0 HETATM 41 C UNK 0 -0.104 -4.189 -1.467 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.250 -2.884 -2.145 0.00 0.00 C+0 HETATM 43 H UNK 0 5.646 7.586 -1.862 0.00 0.00 H+0 HETATM 44 H UNK 0 6.682 6.564 -0.803 0.00 0.00 H+0 HETATM 45 H UNK 0 7.218 6.953 -2.452 0.00 0.00 H+0 HETATM 46 H UNK 0 6.433 4.853 -2.910 0.00 0.00 H+0 HETATM 47 H UNK 0 4.845 5.720 -3.015 0.00 0.00 H+0 HETATM 48 H UNK 0 6.005 4.323 -0.573 0.00 0.00 H+0 HETATM 49 H UNK 0 4.433 5.136 -0.586 0.00 0.00 H+0 HETATM 50 H UNK 0 5.304 2.858 -2.433 0.00 0.00 H+0 HETATM 51 H UNK 0 3.677 3.689 -2.452 0.00 0.00 H+0 HETATM 52 H UNK 0 3.244 3.031 -0.135 0.00 0.00 H+0 HETATM 53 H UNK 0 4.778 2.151 -0.035 0.00 0.00 H+0 HETATM 54 H UNK 0 2.703 0.534 0.610 0.00 0.00 H+0 HETATM 55 H UNK 0 2.355 -0.946 -2.018 0.00 0.00 H+0 HETATM 56 H UNK 0 3.890 -2.079 -0.630 0.00 0.00 H+0 HETATM 57 H UNK 0 2.492 -3.093 -0.722 0.00 0.00 H+0 HETATM 58 H UNK 0 0.933 -3.148 1.423 0.00 0.00 H+0 HETATM 59 H UNK 0 1.026 -3.243 3.874 0.00 0.00 H+0 HETATM 60 H UNK 0 3.373 -3.173 5.792 0.00 0.00 H+0 HETATM 61 H UNK 0 4.751 -1.326 3.803 0.00 0.00 H+0 HETATM 62 H UNK 0 4.674 -1.228 1.293 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.975 -0.582 -1.846 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.144 -0.652 -0.306 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.068 -0.454 2.507 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.638 -2.402 2.232 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.895 -1.317 1.652 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.455 -1.948 4.072 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.210 1.112 0.958 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.561 1.636 1.298 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.091 1.715 3.713 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.748 1.115 3.468 0.00 0.00 H+0 HETATM 73 H UNK 0 -6.032 3.171 1.865 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.732 3.553 3.643 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.122 6.267 0.402 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.117 5.185 1.491 0.00 0.00 H+0 HETATM 77 H UNK 0 -6.120 5.680 1.877 0.00 0.00 H+0 HETATM 78 H UNK 0 -5.747 5.262 0.131 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.659 -3.428 -0.962 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.514 -2.239 -2.057 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.726 -2.192 -3.630 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.348 -4.277 -4.355 0.00 0.00 H+0 HETATM 83 H UNK 0 -2.472 -4.987 -2.732 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.749 -6.019 -4.180 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.012 -4.444 -4.490 0.00 0.00 H+0 HETATM 86 H UNK 0 1.424 -4.938 -2.804 0.00 0.00 H+0 HETATM 87 H UNK 0 0.483 -6.433 -1.032 0.00 0.00 H+0 HETATM 88 H UNK 0 0.464 -4.250 -0.553 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.114 -4.620 -1.187 0.00 0.00 H+0 HETATM 90 H UNK 0 0.426 -2.757 -3.031 0.00 0.00 H+0 CONECT 1 2 43 44 45 CONECT 2 1 3 46 47 CONECT 3 2 4 48 49 CONECT 4 3 5 50 51 CONECT 5 4 6 52 53 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 54 CONECT 9 8 10 18 55 CONECT 10 9 11 56 57 CONECT 11 10 12 17 CONECT 12 11 13 58 CONECT 13 12 14 59 CONECT 14 13 15 16 CONECT 15 14 60 CONECT 16 14 17 61 CONECT 17 16 11 62 CONECT 18 9 19 20 CONECT 19 18 CONECT 20 18 21 42 CONECT 21 20 22 35 63 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 64 CONECT 25 24 26 28 65 CONECT 26 25 27 66 67 CONECT 27 26 68 CONECT 28 25 29 69 70 CONECT 29 28 30 71 72 CONECT 30 29 31 73 74 CONECT 31 30 32 CONECT 32 31 33 34 CONECT 33 32 75 76 CONECT 34 32 77 78 CONECT 35 21 36 79 80 CONECT 36 35 37 42 81 CONECT 37 36 38 82 83 CONECT 38 37 39 84 85 CONECT 39 38 40 41 86 CONECT 40 39 87 CONECT 41 39 42 88 89 CONECT 42 41 20 36 90 CONECT 43 1 CONECT 44 1 CONECT 45 1 CONECT 46 2 CONECT 47 2 CONECT 48 3 CONECT 49 3 CONECT 50 4 CONECT 51 4 CONECT 52 5 CONECT 53 5 CONECT 54 8 CONECT 55 9 CONECT 56 10 CONECT 57 10 CONECT 58 12 CONECT 59 13 CONECT 60 15 CONECT 61 16 CONECT 62 17 CONECT 63 21 CONECT 64 24 CONECT 65 25 CONECT 66 26 CONECT 67 26 CONECT 68 27 CONECT 69 28 CONECT 70 28 CONECT 71 29 CONECT 72 29 CONECT 73 30 CONECT 74 30 CONECT 75 33 CONECT 76 33 CONECT 77 34 CONECT 78 34 CONECT 79 35 CONECT 80 35 CONECT 81 36 CONECT 82 37 CONECT 83 37 CONECT 84 38 CONECT 85 38 CONECT 86 39 CONECT 87 40 CONECT 88 41 CONECT 89 41 CONECT 90 42 MASTER 0 0 0 0 0 0 0 0 90 0 184 0 END SMILES for NP0012119 (Aeruginosin NOL3)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)N1[C@]([H])(C(=O)N([H])[C@]([H])(C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]12[H] INCHI for NP0012119 (Aeruginosin NOL3)InChI=1S/C30H48N6O6/c1-2-3-4-7-27(40)35-24(15-19-8-11-22(38)12-9-19)29(42)36-25-17-23(39)13-10-20(25)16-26(36)28(41)34-21(18-37)6-5-14-33-30(31)32/h8-9,11-12,20-21,23-26,37-39H,2-7,10,13-18H2,1H3,(H,34,41)(H,35,40)(H4,31,32,33)/t20-,21-,23-,24-,25-,26-/m0/s1 3D Structure for NP0012119 (Aeruginosin NOL3) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C30H48N6O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 588.7500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 588.36353 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3aS,6S,7aS)-N-[(2S)-5-[(diaminomethylidene)amino]-1-hydroxypentan-2-yl]-1-[(2S)-2-hexanamido-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-octahydro-1H-indole-2-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3aS,6S,7aS)-N-[(2S)-5-[(diaminomethylidene)amino]-1-hydroxypentan-2-yl]-1-[(2S)-2-hexanamido-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-octahydroindole-2-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1[C@H]2CC(O)CC[C@H]2C[C@H]1C(=O)NC(CO)CCCN=C(N)N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H48N6O6/c1-2-3-4-7-27(40)35-24(15-19-8-11-22(38)12-9-19)29(42)36-25-17-23(39)13-10-20(25)16-26(36)28(41)34-21(18-37)6-5-14-33-30(31)32/h8-9,11-12,20-21,23-26,37-39H,2-7,10,13-18H2,1H3,(H,34,41)(H,35,40)(H4,31,32,33)/t20-,21?,23?,24-,25-,26-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | KVEGLZCDCVSBQX-ZHYXHTNASA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA027420 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 146683747 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |