Showing NP-Card for Pactamide E (NP0016524)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 01:28:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:22:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0016524 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Pactamide E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Pactamide E is found in Streptomyces. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0016524 (Pactamide E)Mrv1652306242104153D 71 73 0 0 0 0 999 V2000 2.5720 0.2558 3.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8033 0.4902 2.5205 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6068 0.4070 1.0431 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0924 -0.9809 0.6110 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6412 -0.7272 -0.7657 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6545 -1.6427 -1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4703 -1.8997 -0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3393 -2.3838 0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -3.5942 0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3476 -4.8163 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8952 -5.0921 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -4.6747 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9200 -5.6580 0.8010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7603 -3.4348 0.6377 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9106 -2.2962 -0.2332 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2518 -1.6605 -0.3162 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2454 -0.2172 -0.7688 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1508 0.5782 -0.2698 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9009 0.5157 1.1635 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8651 1.4778 1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9486 1.4572 2.1712 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0560 2.5146 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2891 3.5831 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4098 3.9615 1.0335 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2676 4.3785 -1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7677 4.0712 -2.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3948 3.3639 -2.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6339 2.0879 -3.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 1.0312 -2.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7527 0.7084 -1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2234 0.7531 -0.8202 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5669 1.3321 0.5128 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1145 2.7538 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2311 2.0897 -0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2318 2.3254 -1.1792 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3227 1.1513 3.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7552 -0.5635 4.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6822 -0.0029 2.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1948 1.4853 2.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6034 -0.2350 2.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5835 0.6209 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3832 -1.3103 1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 -1.6321 0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5449 -0.7878 -1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8583 -2.1667 -2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 -1.7049 -1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0897 -1.7621 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1431 -3.6404 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 -5.5023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8782 -5.7559 -1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2186 -3.2078 1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6238 -2.6297 -1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2247 -1.4589 0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7457 -1.6790 0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9369 -2.2354 -0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2607 0.1878 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2911 -0.2561 -1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1974 0.2177 -0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3879 -0.0876 1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 3.4607 1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7489 5.4446 -1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4543 4.5353 -3.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 3.9493 -3.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1694 1.7744 -4.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6443 0.3555 -2.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0971 0.3984 -0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7584 1.3101 -1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6904 1.4473 1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 3.2782 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1771 3.2737 1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0578 2.6696 -0.2218 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 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 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 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 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 22 34 1 0 0 0 0 34 35 2 0 0 0 0 32 3 1 0 0 0 0 31 5 1 0 0 0 0 34 18 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 41 1 6 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 44 1 6 0 0 0 6 45 1 0 0 0 0 7 46 1 0 0 0 0 8 47 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 6 0 0 0 19 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 31 67 1 6 0 0 0 32 68 1 1 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 M END 3D MOL for NP0016524 (Pactamide E)RDKit 3D 71 73 0 0 0 0 0 0 0 0999 V2000 2.5720 0.2558 3.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8033 0.4902 2.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6068 0.4070 1.0431 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0924 -0.9809 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6412 -0.7272 -0.7657 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6545 -1.6427 -1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4703 -1.8997 -0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3393 -2.3838 0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -3.5942 0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3476 -4.8163 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8952 -5.0921 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -4.6747 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9200 -5.6580 0.8010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7603 -3.4348 0.6377 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9106 -2.2962 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2518 -1.6605 -0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2454 -0.2172 -0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1508 0.5782 -0.2698 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9009 0.5157 1.1635 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8651 1.4778 1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9486 1.4572 2.1712 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0560 2.5146 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2891 3.5831 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4098 3.9615 1.0335 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2676 4.3785 -1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7677 4.0712 -2.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3948 3.3639 -2.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6339 2.0879 -3.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 1.0312 -2.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7527 0.7084 -1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2234 0.7531 -0.8202 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5669 1.3321 0.5128 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1145 2.7538 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2311 2.0897 -0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2318 2.3254 -1.1792 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3227 1.1513 3.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7552 -0.5635 4.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6822 -0.0029 2.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1948 1.4853 2.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6034 -0.2350 2.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5835 0.6209 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3832 -1.3103 1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 -1.6321 0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5449 -0.7878 -1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8583 -2.1667 -2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 -1.7049 -1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0897 -1.7621 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1431 -3.6404 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 -5.5023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8782 -5.7559 -1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2186 -3.2078 1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6238 -2.6297 -1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2247 -1.4589 0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7457 -1.6790 0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9369 -2.2354 -0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2607 0.1878 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2911 -0.2561 -1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1974 0.2177 -0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3879 -0.0876 1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 3.4607 1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7489 5.4446 -1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4543 4.5353 -3.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 3.9493 -3.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1694 1.7744 -4.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6443 0.3555 -2.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0971 0.3984 -0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7584 1.3101 -1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6904 1.4473 1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 3.2782 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1771 3.2737 1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0578 2.6696 -0.2218 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 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 1 0 22 34 1 0 34 35 2 0 32 3 1 0 31 5 1 0 34 18 1 0 1 36 1 0 1 37 1 0 1 38 1 0 2 39 1 0 2 40 1 0 3 41 1 6 4 42 1 0 4 43 1 0 5 44 1 6 6 45 1 0 7 46 1 0 8 47 1 0 9 48 1 0 10 49 1 0 11 50 1 0 14 51 1 0 15 52 1 0 15 53 1 0 16 54 1 0 16 55 1 0 17 56 1 0 17 57 1 0 18 58 1 6 19 59 1 0 24 60 1 0 25 61 1 0 26 62 1 0 27 63 1 0 28 64 1 0 29 65 1 0 30 66 1 0 31 67 1 6 32 68 1 1 33 69 1 0 33 70 1 0 33 71 1 0 M END 3D SDF for NP0016524 (Pactamide E)Mrv1652306242104153D 71 73 0 0 0 0 999 V2000 2.5720 0.2558 3.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8033 0.4902 2.5205 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6068 0.4070 1.0431 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0924 -0.9809 0.6110 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6412 -0.7272 -0.7657 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6545 -1.6427 -1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4703 -1.8997 -0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3393 -2.3838 0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -3.5942 0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3476 -4.8163 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8952 -5.0921 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -4.6747 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9200 -5.6580 0.8010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7603 -3.4348 0.6377 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9106 -2.2962 -0.2332 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2518 -1.6605 -0.3162 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2454 -0.2172 -0.7688 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1508 0.5782 -0.2698 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9009 0.5157 1.1635 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8651 1.4778 1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9486 1.4572 2.1712 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0560 2.5146 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2891 3.5831 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4098 3.9615 1.0335 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2676 4.3785 -1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7677 4.0712 -2.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3948 3.3639 -2.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6339 2.0879 -3.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 1.0312 -2.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7527 0.7084 -1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2234 0.7531 -0.8202 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5669 1.3321 0.5128 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1145 2.7538 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2311 2.0897 -0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2318 2.3254 -1.1792 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3227 1.1513 3.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7552 -0.5635 4.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6822 -0.0029 2.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1948 1.4853 2.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6034 -0.2350 2.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5835 0.6209 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3832 -1.3103 1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 -1.6321 0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5449 -0.7878 -1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8583 -2.1667 -2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 -1.7049 -1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0897 -1.7621 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1431 -3.6404 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 -5.5023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8782 -5.7559 -1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2186 -3.2078 1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6238 -2.6297 -1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2247 -1.4589 0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7457 -1.6790 0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9369 -2.2354 -0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2607 0.1878 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2911 -0.2561 -1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1974 0.2177 -0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3879 -0.0876 1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 3.4607 1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7489 5.4446 -1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4543 4.5353 -3.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 3.9493 -3.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1694 1.7744 -4.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6443 0.3555 -2.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0971 0.3984 -0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7584 1.3101 -1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6904 1.4473 1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 3.2782 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1771 3.2737 1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0578 2.6696 -0.2218 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 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 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 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 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 22 34 1 0 0 0 0 34 35 2 0 0 0 0 32 3 1 0 0 0 0 31 5 1 0 0 0 0 34 18 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 41 1 6 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 44 1 6 0 0 0 6 45 1 0 0 0 0 7 46 1 0 0 0 0 8 47 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 6 0 0 0 19 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 31 67 1 6 0 0 0 32 68 1 1 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 M END > <DATABASE_ID> NP0016524 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O/C1=C2\C(=O)N([H])[C@]([H])(C2=O)C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/[C@]2([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]2([H])/C([H])=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C\1/[H] > <INCHI_IDENTIFIER> InChI=1S/C29H36N2O4/c1-3-21-19-22-13-8-4-7-11-17-26(33)30-18-12-15-24-28(34)27(29(35)31-24)25(32)16-10-6-5-9-14-23(22)20(21)2/h4-11,13-14,16-17,20-24,32H,3,12,15,18-19H2,1-2H3,(H,30,33)(H,31,35)/b6-5-,7-4-,13-8-,14-9-,16-10-,17-11-,27-25-/t20-,21+,22-,23+,24+/m1/s1 > <INCHI_KEY> NOJRAQWMMMFKJA-UKCQMSJPSA-N > <FORMULA> C29H36N2O4 > <MOLECULAR_WEIGHT> 476.617 > <EXACT_MASS> 476.267507647 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 71 > <JCHEM_AVERAGE_POLARIZABILITY> 51.94194281171117 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3Z,5Z,7Z,9S,10R,11S,13S,14Z,16Z,18Z,25S)-11-ethyl-2-hydroxy-10-methyl-21,26-diazatricyclo[23.2.1.0^{9,13}]octacosa-1,3,5,7,14,16,18-heptaene-20,27,28-trione > <ALOGPS_LOGP> 4.68 > <JCHEM_LOGP> 3.9835762443333342 > <ALOGPS_LOGS> -6.00 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.51898373133748 > <JCHEM_PKA_STRONGEST_ACIDIC> 5.316431422018424 > <JCHEM_PKA_STRONGEST_BASIC> -0.17019233070390827 > <JCHEM_POLAR_SURFACE_AREA> 95.5 > <JCHEM_REFRACTIVITY> 146.9975 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 4.72e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (3Z,5Z,7Z,9S,10R,11S,13S,14Z,16Z,18Z,25S)-11-ethyl-2-hydroxy-10-methyl-21,26-diazatricyclo[23.2.1.0^{9,13}]octacosa-1,3,5,7,14,16,18-heptaene-20,27,28-trione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0016524 (Pactamide E)RDKit 3D 71 73 0 0 0 0 0 0 0 0999 V2000 2.5720 0.2558 3.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8033 0.4902 2.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6068 0.4070 1.0431 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0924 -0.9809 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6412 -0.7272 -0.7657 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6545 -1.6427 -1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4703 -1.8997 -0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3393 -2.3838 0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -3.5942 0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3476 -4.8163 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8952 -5.0921 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -4.6747 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9200 -5.6580 0.8010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7603 -3.4348 0.6377 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9106 -2.2962 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2518 -1.6605 -0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2454 -0.2172 -0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1508 0.5782 -0.2698 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9009 0.5157 1.1635 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8651 1.4778 1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9486 1.4572 2.1712 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0560 2.5146 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2891 3.5831 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4098 3.9615 1.0335 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2676 4.3785 -1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7677 4.0712 -2.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3948 3.3639 -2.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6339 2.0879 -3.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 1.0312 -2.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7527 0.7084 -1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2234 0.7531 -0.8202 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5669 1.3321 0.5128 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1145 2.7538 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2311 2.0897 -0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2318 2.3254 -1.1792 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3227 1.1513 3.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7552 -0.5635 4.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6822 -0.0029 2.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1948 1.4853 2.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6034 -0.2350 2.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5835 0.6209 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3832 -1.3103 1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 -1.6321 0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5449 -0.7878 -1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8583 -2.1667 -2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 -1.7049 -1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0897 -1.7621 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1431 -3.6404 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 -5.5023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8782 -5.7559 -1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2186 -3.2078 1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6238 -2.6297 -1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2247 -1.4589 0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7457 -1.6790 0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9369 -2.2354 -0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2607 0.1878 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2911 -0.2561 -1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1974 0.2177 -0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3879 -0.0876 1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 3.4607 1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7489 5.4446 -1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4543 4.5353 -3.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 3.9493 -3.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1694 1.7744 -4.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6443 0.3555 -2.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0971 0.3984 -0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7584 1.3101 -1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6904 1.4473 1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 3.2782 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1771 3.2737 1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0578 2.6696 -0.2218 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 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 1 0 22 34 1 0 34 35 2 0 32 3 1 0 31 5 1 0 34 18 1 0 1 36 1 0 1 37 1 0 1 38 1 0 2 39 1 0 2 40 1 0 3 41 1 6 4 42 1 0 4 43 1 0 5 44 1 6 6 45 1 0 7 46 1 0 8 47 1 0 9 48 1 0 10 49 1 0 11 50 1 0 14 51 1 0 15 52 1 0 15 53 1 0 16 54 1 0 16 55 1 0 17 56 1 0 17 57 1 0 18 58 1 6 19 59 1 0 24 60 1 0 25 61 1 0 26 62 1 0 27 63 1 0 28 64 1 0 29 65 1 0 30 66 1 0 31 67 1 6 32 68 1 1 33 69 1 0 33 70 1 0 33 71 1 0 M END PDB for NP0016524 (Pactamide E)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 2.572 0.256 3.330 0.00 0.00 C+0 HETATM 2 C UNK 0 3.803 0.490 2.521 0.00 0.00 C+0 HETATM 3 C UNK 0 3.607 0.407 1.043 0.00 0.00 C+0 HETATM 4 C UNK 0 3.092 -0.981 0.611 0.00 0.00 C+0 HETATM 5 C UNK 0 2.641 -0.727 -0.766 0.00 0.00 C+0 HETATM 6 C UNK 0 1.655 -1.643 -1.363 0.00 0.00 C+0 HETATM 7 C UNK 0 0.470 -1.900 -0.833 0.00 0.00 C+0 HETATM 8 C UNK 0 0.339 -2.384 0.515 0.00 0.00 C+0 HETATM 9 C UNK 0 0.641 -3.594 0.951 0.00 0.00 C+0 HETATM 10 C UNK 0 0.348 -4.816 0.218 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.895 -5.092 -0.171 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.145 -4.675 0.399 0.00 0.00 C+0 HETATM 13 O UNK 0 -2.920 -5.658 0.801 0.00 0.00 O+0 HETATM 14 N UNK 0 -2.760 -3.435 0.638 0.00 0.00 N+0 HETATM 15 C UNK 0 -2.911 -2.296 -0.233 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.252 -1.661 -0.316 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.245 -0.217 -0.769 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.151 0.578 -0.270 0.00 0.00 C+0 HETATM 19 N UNK 0 -2.901 0.516 1.163 0.00 0.00 N+0 HETATM 20 C UNK 0 -1.865 1.478 1.294 0.00 0.00 C+0 HETATM 21 O UNK 0 -0.949 1.457 2.171 0.00 0.00 O+0 HETATM 22 C UNK 0 -2.056 2.515 0.213 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.289 3.583 -0.023 0.00 0.00 C+0 HETATM 24 O UNK 0 -0.410 3.962 1.034 0.00 0.00 O+0 HETATM 25 C UNK 0 -1.268 4.378 -1.203 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.768 4.071 -2.382 0.00 0.00 C+0 HETATM 27 C UNK 0 0.395 3.364 -2.809 0.00 0.00 C+0 HETATM 28 C UNK 0 0.634 2.088 -3.075 0.00 0.00 C+0 HETATM 29 C UNK 0 0.200 1.031 -2.211 0.00 0.00 C+0 HETATM 30 C UNK 0 0.753 0.708 -1.059 0.00 0.00 C+0 HETATM 31 C UNK 0 2.223 0.753 -0.820 0.00 0.00 C+0 HETATM 32 C UNK 0 2.567 1.332 0.513 0.00 0.00 C+0 HETATM 33 C UNK 0 3.115 2.754 0.326 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.231 2.090 -0.502 0.00 0.00 C+0 HETATM 35 O UNK 0 -4.232 2.325 -1.179 0.00 0.00 O+0 HETATM 36 H UNK 0 2.323 1.151 3.963 0.00 0.00 H+0 HETATM 37 H UNK 0 2.755 -0.564 4.041 0.00 0.00 H+0 HETATM 38 H UNK 0 1.682 -0.003 2.746 0.00 0.00 H+0 HETATM 39 H UNK 0 4.195 1.485 2.755 0.00 0.00 H+0 HETATM 40 H UNK 0 4.603 -0.235 2.794 0.00 0.00 H+0 HETATM 41 H UNK 0 4.583 0.621 0.562 0.00 0.00 H+0 HETATM 42 H UNK 0 2.383 -1.310 1.350 0.00 0.00 H+0 HETATM 43 H UNK 0 3.992 -1.632 0.674 0.00 0.00 H+0 HETATM 44 H UNK 0 3.545 -0.788 -1.405 0.00 0.00 H+0 HETATM 45 H UNK 0 1.858 -2.167 -2.321 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.429 -1.705 -1.474 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.090 -1.762 1.316 0.00 0.00 H+0 HETATM 48 H UNK 0 1.143 -3.640 1.902 0.00 0.00 H+0 HETATM 49 H UNK 0 1.208 -5.502 0.000 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.878 -5.756 -1.075 0.00 0.00 H+0 HETATM 51 H UNK 0 -3.219 -3.208 1.590 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.624 -2.630 -1.250 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.225 -1.459 0.115 0.00 0.00 H+0 HETATM 54 H UNK 0 -4.746 -1.679 0.679 0.00 0.00 H+0 HETATM 55 H UNK 0 -4.937 -2.235 -0.996 0.00 0.00 H+0 HETATM 56 H UNK 0 -5.261 0.188 -0.476 0.00 0.00 H+0 HETATM 57 H UNK 0 -4.291 -0.256 -1.883 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.197 0.218 -0.723 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.388 -0.088 1.812 0.00 0.00 H+0 HETATM 60 H UNK 0 0.411 3.461 1.268 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.749 5.445 -1.099 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.454 4.535 -3.170 0.00 0.00 H+0 HETATM 63 H UNK 0 1.340 3.949 -3.023 0.00 0.00 H+0 HETATM 64 H UNK 0 1.169 1.774 -4.032 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.644 0.356 -2.469 0.00 0.00 H+0 HETATM 66 H UNK 0 0.097 0.398 -0.274 0.00 0.00 H+0 HETATM 67 H UNK 0 2.758 1.310 -1.592 0.00 0.00 H+0 HETATM 68 H UNK 0 1.690 1.447 1.183 0.00 0.00 H+0 HETATM 69 H UNK 0 2.351 3.278 -0.312 0.00 0.00 H+0 HETATM 70 H UNK 0 3.177 3.274 1.287 0.00 0.00 H+0 HETATM 71 H UNK 0 4.058 2.670 -0.222 0.00 0.00 H+0 CONECT 1 2 36 37 38 CONECT 2 1 3 39 40 CONECT 3 2 4 32 41 CONECT 4 3 5 42 43 CONECT 5 4 6 31 44 CONECT 6 5 7 45 CONECT 7 6 8 46 CONECT 8 7 9 47 CONECT 9 8 10 48 CONECT 10 9 11 49 CONECT 11 10 12 50 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 51 CONECT 15 14 16 52 53 CONECT 16 15 17 54 55 CONECT 17 16 18 56 57 CONECT 18 17 19 34 58 CONECT 19 18 20 59 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 34 CONECT 23 22 24 25 CONECT 24 23 60 CONECT 25 23 26 61 CONECT 26 25 27 62 CONECT 27 26 28 63 CONECT 28 27 29 64 CONECT 29 28 30 65 CONECT 30 29 31 66 CONECT 31 30 32 5 67 CONECT 32 31 33 3 68 CONECT 33 32 69 70 71 CONECT 34 22 35 18 CONECT 35 34 CONECT 36 1 CONECT 37 1 CONECT 38 1 CONECT 39 2 CONECT 40 2 CONECT 41 3 CONECT 42 4 CONECT 43 4 CONECT 44 5 CONECT 45 6 CONECT 46 7 CONECT 47 8 CONECT 48 9 CONECT 49 10 CONECT 50 11 CONECT 51 14 CONECT 52 15 CONECT 53 15 CONECT 54 16 CONECT 55 16 CONECT 56 17 CONECT 57 17 CONECT 58 18 CONECT 59 19 CONECT 60 24 CONECT 61 25 CONECT 62 26 CONECT 63 27 CONECT 64 28 CONECT 65 29 CONECT 66 30 CONECT 67 31 CONECT 68 32 CONECT 69 33 CONECT 70 33 CONECT 71 33 MASTER 0 0 0 0 0 0 0 0 71 0 146 0 END SMILES for NP0016524 (Pactamide E)[H]O/C1=C2\C(=O)N([H])[C@]([H])(C2=O)C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/[C@]2([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]2([H])/C([H])=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C\1/[H] INCHI for NP0016524 (Pactamide E)InChI=1S/C29H36N2O4/c1-3-21-19-22-13-8-4-7-11-17-26(33)30-18-12-15-24-28(34)27(29(35)31-24)25(32)16-10-6-5-9-14-23(22)20(21)2/h4-11,13-14,16-17,20-24,32H,3,12,15,18-19H2,1-2H3,(H,30,33)(H,31,35)/b6-5-,7-4-,13-8-,14-9-,16-10-,17-11-,27-25-/t20-,21+,22-,23+,24+/m1/s1 3D Structure for NP0016524 (Pactamide E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C29H36N2O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 476.6170 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 476.26751 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3Z,5Z,7Z,9S,10R,11S,13S,14Z,16Z,18Z,25S)-11-ethyl-2-hydroxy-10-methyl-21,26-diazatricyclo[23.2.1.0^{9,13}]octacosa-1,3,5,7,14,16,18-heptaene-20,27,28-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3Z,5Z,7Z,9S,10R,11S,13S,14Z,16Z,18Z,25S)-11-ethyl-2-hydroxy-10-methyl-21,26-diazatricyclo[23.2.1.0^{9,13}]octacosa-1,3,5,7,14,16,18-heptaene-20,27,28-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O/C1=C2\C(=O)N([H])[C@]([H])(C2=O)C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/[C@]2([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]2([H])/C([H])=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C\1/[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C29H36N2O4/c1-3-21-19-22-13-8-4-7-11-17-26(33)30-18-12-15-24-28(34)27(29(35)31-24)25(32)16-10-6-5-9-14-23(22)20(21)2/h4-11,13-14,16-17,20-24,32H,3,12,15,18-19H2,1-2H3,(H,30,33)(H,31,35)/b6-5-,7-4-,13-8-,14-9-,16-10-,17-11-,27-25-/t20-,21+,22-,23+,24+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NOJRAQWMMMFKJA-UKCQMSJPSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |