Showing NP-Card for Pactamide D (NP0016523)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 01:28:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:22:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0016523 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Pactamide D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Pactamide D is found in Streptomyces. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0016523 (Pactamide D)Mrv1652306242104153D 74 78 0 0 0 0 999 V2000 -4.9424 3.0826 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5911 2.0294 -0.5816 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7847 0.7758 -0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2390 0.1789 -1.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5131 -1.0502 -1.2926 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1112 -1.0879 -1.8726 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2637 -1.1954 -0.6485 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1667 -0.9221 -0.7790 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9351 -2.1712 -0.3139 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8231 -2.6458 -1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 -3.6214 -1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4319 -3.7816 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5354 -4.9697 0.4764 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0616 -2.7636 0.7585 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1942 -1.3883 0.3557 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5868 -0.9026 0.1535 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4844 0.3123 -0.7752 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0387 1.5454 -0.0785 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9761 1.4739 1.3202 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7345 2.0211 1.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3918 2.1360 2.9453 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9634 2.4090 0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 2.9521 0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4921 3.8413 1.6546 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6979 2.6681 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4347 1.4617 -0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6480 0.2582 0.0333 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0650 0.3431 1.3914 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3114 -0.2609 1.5598 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0039 -0.2021 0.2546 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3469 -0.8769 0.2060 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4815 -0.0025 0.6277 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6684 -0.9013 0.9250 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8309 -0.1792 1.1215 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7281 2.1039 -0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8392 2.0770 -1.8911 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9249 3.3231 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6221 3.9599 0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8370 2.7583 1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6185 1.8766 -0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6124 2.4343 -1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3588 0.6124 -2.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0828 -1.9704 -1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9925 -1.9457 -2.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9606 -0.1720 -2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4822 -2.2039 -0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4707 -0.6902 -1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4213 -2.0342 0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2067 -3.0220 -0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 -2.1782 -2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8209 -4.3220 -2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4795 -3.0050 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6630 -0.7984 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6306 -1.1912 -0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1208 -1.6816 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1530 -0.6908 1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7612 -0.0070 -1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4750 0.4092 -1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8402 2.3322 -0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7020 1.0925 1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4575 3.5430 2.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0277 3.4657 -0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 1.4057 -1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7612 0.1333 0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 1.3694 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7365 -0.2407 2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2320 -1.3204 1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9026 0.2563 2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0913 0.7835 -0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3024 -1.8366 0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2591 0.6910 1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4391 -1.6018 1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8289 -1.5359 0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5851 -0.7453 0.8505 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 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 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 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 22 35 1 0 0 0 0 35 36 2 0 0 0 0 32 3 1 0 0 0 0 31 5 1 0 0 0 0 30 7 1 0 0 0 0 27 8 1 0 0 0 0 35 18 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 4 42 1 0 0 0 0 5 43 1 1 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 1 0 0 0 8 47 1 6 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 11 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 59 1 1 0 0 0 19 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 1 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 6 0 0 0 31 70 1 1 0 0 0 32 71 1 1 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 M END 3D MOL for NP0016523 (Pactamide D)RDKit 3D 74 78 0 0 0 0 0 0 0 0999 V2000 -4.9424 3.0826 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5911 2.0294 -0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7847 0.7758 -0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2390 0.1789 -1.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5131 -1.0502 -1.2926 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1112 -1.0879 -1.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2637 -1.1954 -0.6485 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1667 -0.9221 -0.7790 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9351 -2.1712 -0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8231 -2.6458 -1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 -3.6214 -1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4319 -3.7816 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5354 -4.9697 0.4764 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0616 -2.7636 0.7585 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1942 -1.3883 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5868 -0.9026 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4844 0.3123 -0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0387 1.5454 -0.0785 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9761 1.4739 1.3202 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7345 2.0211 1.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3918 2.1360 2.9453 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9634 2.4090 0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 2.9521 0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4921 3.8413 1.6546 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6979 2.6681 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4347 1.4617 -0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6480 0.2582 0.0333 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0650 0.3431 1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3114 -0.2609 1.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0039 -0.2021 0.2546 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3469 -0.8769 0.2060 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4815 -0.0025 0.6277 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6684 -0.9013 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8309 -0.1792 1.1215 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7281 2.1039 -0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8392 2.0770 -1.8911 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9249 3.3231 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6221 3.9599 0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8370 2.7583 1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6185 1.8766 -0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6124 2.4343 -1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3588 0.6124 -2.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0828 -1.9704 -1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9925 -1.9457 -2.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9606 -0.1720 -2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4822 -2.2039 -0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4707 -0.6902 -1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4213 -2.0342 0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2067 -3.0220 -0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 -2.1782 -2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8209 -4.3220 -2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4795 -3.0050 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6630 -0.7984 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6306 -1.1912 -0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1208 -1.6816 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1530 -0.6908 1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7612 -0.0070 -1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4750 0.4092 -1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8402 2.3322 -0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7020 1.0925 1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4575 3.5430 2.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0277 3.4657 -0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 1.4057 -1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7612 0.1333 0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 1.3694 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7365 -0.2407 2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2320 -1.3204 1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9026 0.2563 2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0913 0.7835 -0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3024 -1.8366 0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2591 0.6910 1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4391 -1.6018 1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8289 -1.5359 0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5851 -0.7453 0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 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 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 22 35 1 0 35 36 2 0 32 3 1 0 31 5 1 0 30 7 1 0 27 8 1 0 35 18 1 0 1 37 1 0 1 38 1 0 1 39 1 0 2 40 1 0 2 41 1 0 4 42 1 0 5 43 1 1 6 44 1 0 6 45 1 0 7 46 1 1 8 47 1 6 9 48 1 0 9 49 1 0 10 50 1 0 11 51 1 0 14 52 1 0 15 53 1 0 15 54 1 0 16 55 1 0 16 56 1 0 17 57 1 0 17 58 1 0 18 59 1 1 19 60 1 0 24 61 1 0 25 62 1 0 26 63 1 0 27 64 1 1 28 65 1 0 28 66 1 0 29 67 1 0 29 68 1 0 30 69 1 6 31 70 1 1 32 71 1 1 33 72 1 0 33 73 1 0 34 74 1 0 M END 3D SDF for NP0016523 (Pactamide D)Mrv1652306242104153D 74 78 0 0 0 0 999 V2000 -4.9424 3.0826 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5911 2.0294 -0.5816 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7847 0.7758 -0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2390 0.1789 -1.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5131 -1.0502 -1.2926 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1112 -1.0879 -1.8726 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2637 -1.1954 -0.6485 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1667 -0.9221 -0.7790 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9351 -2.1712 -0.3139 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8231 -2.6458 -1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 -3.6214 -1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4319 -3.7816 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5354 -4.9697 0.4764 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0616 -2.7636 0.7585 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1942 -1.3883 0.3557 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5868 -0.9026 0.1535 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4844 0.3123 -0.7752 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0387 1.5454 -0.0785 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9761 1.4739 1.3202 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7345 2.0211 1.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3918 2.1360 2.9453 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9634 2.4090 0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 2.9521 0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4921 3.8413 1.6546 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6979 2.6681 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4347 1.4617 -0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6480 0.2582 0.0333 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0650 0.3431 1.3914 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3114 -0.2609 1.5598 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0039 -0.2021 0.2546 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3469 -0.8769 0.2060 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4815 -0.0025 0.6277 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6684 -0.9013 0.9250 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8309 -0.1792 1.1215 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7281 2.1039 -0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8392 2.0770 -1.8911 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9249 3.3231 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6221 3.9599 0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8370 2.7583 1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6185 1.8766 -0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6124 2.4343 -1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3588 0.6124 -2.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0828 -1.9704 -1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9925 -1.9457 -2.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9606 -0.1720 -2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4822 -2.2039 -0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4707 -0.6902 -1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4213 -2.0342 0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2067 -3.0220 -0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 -2.1782 -2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8209 -4.3220 -2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4795 -3.0050 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6630 -0.7984 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6306 -1.1912 -0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1208 -1.6816 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1530 -0.6908 1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7612 -0.0070 -1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4750 0.4092 -1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8402 2.3322 -0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7020 1.0925 1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4575 3.5430 2.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0277 3.4657 -0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 1.4057 -1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7612 0.1333 0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 1.3694 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7365 -0.2407 2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2320 -1.3204 1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9026 0.2563 2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0913 0.7835 -0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3024 -1.8366 0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2591 0.6910 1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4391 -1.6018 1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8289 -1.5359 0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5851 -0.7453 0.8505 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 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 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 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 22 35 1 0 0 0 0 35 36 2 0 0 0 0 32 3 1 0 0 0 0 31 5 1 0 0 0 0 30 7 1 0 0 0 0 27 8 1 0 0 0 0 35 18 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 4 42 1 0 0 0 0 5 43 1 1 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 1 0 0 0 8 47 1 6 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 11 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 59 1 1 0 0 0 19 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 1 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 6 0 0 0 31 70 1 1 0 0 0 32 71 1 1 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 M END > <DATABASE_ID> NP0016523 > <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])([H])[C@@]2([H])[C@]3([H])C([H])([H])[C@]4([H])C([H])=C(C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])O[H])[C@]4([H])[C@@]3([H])C([H])([H])C([H])([H])[C@]2([H])/C([H])=C\1/[H] > <INCHI_IDENTIFIER> InChI=1S/C29H38N2O5/c1-2-16-13-18-14-21-19-5-3-7-25(34)30-12-4-6-23-28(35)27(29(36)31-23)24(33)11-9-17(19)8-10-20(21)26(18)22(16)15-32/h3,7,9,11,13,17-23,26,32-33H,2,4-6,8,10,12,14-15H2,1H3,(H,30,34)(H,31,36)/b7-3-,11-9-,27-24-/t17-,18+,19-,20+,21+,22-,23+,26+/m1/s1 > <INCHI_KEY> ILERJFNLFYIAKP-BZDMAHOVSA-N > <FORMULA> C29H38N2O5 > <MOLECULAR_WEIGHT> 494.632 > <EXACT_MASS> 494.278072332 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 74 > <JCHEM_AVERAGE_POLARIZABILITY> 54.01787723345732 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3Z,5R,8S,9R,10S,13S,15S,16R,18Z,25S)-11-ethyl-2-hydroxy-10-(hydroxymethyl)-21,26-diazapentacyclo[23.2.1.0^{5,16}.0^{8,15}.0^{9,13}]octacosa-1,3,11,18-tetraene-20,27,28-trione > <ALOGPS_LOGP> 2.19 > <JCHEM_LOGP> 2.1093084229999985 > <ALOGPS_LOGS> -5.15 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.517999123033483 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.8405638509673725 > <JCHEM_PKA_STRONGEST_BASIC> -0.10323184176905975 > <JCHEM_POLAR_SURFACE_AREA> 115.73000000000002 > <JCHEM_REFRACTIVITY> 141.41879999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 3.46e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (3Z,5R,8S,9R,10S,13S,15S,16R,18Z,25S)-11-ethyl-2-hydroxy-10-(hydroxymethyl)-21,26-diazapentacyclo[23.2.1.0^{5,16}.0^{8,15}.0^{9,13}]octacosa-1,3,11,18-tetraene-20,27,28-trione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0016523 (Pactamide D)RDKit 3D 74 78 0 0 0 0 0 0 0 0999 V2000 -4.9424 3.0826 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5911 2.0294 -0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7847 0.7758 -0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2390 0.1789 -1.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5131 -1.0502 -1.2926 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1112 -1.0879 -1.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2637 -1.1954 -0.6485 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1667 -0.9221 -0.7790 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9351 -2.1712 -0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8231 -2.6458 -1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 -3.6214 -1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4319 -3.7816 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5354 -4.9697 0.4764 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0616 -2.7636 0.7585 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1942 -1.3883 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5868 -0.9026 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4844 0.3123 -0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0387 1.5454 -0.0785 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9761 1.4739 1.3202 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7345 2.0211 1.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3918 2.1360 2.9453 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9634 2.4090 0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 2.9521 0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4921 3.8413 1.6546 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6979 2.6681 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4347 1.4617 -0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6480 0.2582 0.0333 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0650 0.3431 1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3114 -0.2609 1.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0039 -0.2021 0.2546 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3469 -0.8769 0.2060 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4815 -0.0025 0.6277 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6684 -0.9013 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8309 -0.1792 1.1215 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7281 2.1039 -0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8392 2.0770 -1.8911 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9249 3.3231 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6221 3.9599 0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8370 2.7583 1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6185 1.8766 -0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6124 2.4343 -1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3588 0.6124 -2.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0828 -1.9704 -1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9925 -1.9457 -2.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9606 -0.1720 -2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4822 -2.2039 -0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4707 -0.6902 -1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4213 -2.0342 0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2067 -3.0220 -0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 -2.1782 -2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8209 -4.3220 -2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4795 -3.0050 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6630 -0.7984 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6306 -1.1912 -0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1208 -1.6816 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1530 -0.6908 1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7612 -0.0070 -1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4750 0.4092 -1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8402 2.3322 -0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7020 1.0925 1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4575 3.5430 2.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0277 3.4657 -0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 1.4057 -1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7612 0.1333 0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 1.3694 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7365 -0.2407 2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2320 -1.3204 1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9026 0.2563 2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0913 0.7835 -0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3024 -1.8366 0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2591 0.6910 1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4391 -1.6018 1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8289 -1.5359 0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5851 -0.7453 0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 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 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 22 35 1 0 35 36 2 0 32 3 1 0 31 5 1 0 30 7 1 0 27 8 1 0 35 18 1 0 1 37 1 0 1 38 1 0 1 39 1 0 2 40 1 0 2 41 1 0 4 42 1 0 5 43 1 1 6 44 1 0 6 45 1 0 7 46 1 1 8 47 1 6 9 48 1 0 9 49 1 0 10 50 1 0 11 51 1 0 14 52 1 0 15 53 1 0 15 54 1 0 16 55 1 0 16 56 1 0 17 57 1 0 17 58 1 0 18 59 1 1 19 60 1 0 24 61 1 0 25 62 1 0 26 63 1 0 27 64 1 1 28 65 1 0 28 66 1 0 29 67 1 0 29 68 1 0 30 69 1 6 31 70 1 1 32 71 1 1 33 72 1 0 33 73 1 0 34 74 1 0 M END PDB for NP0016523 (Pactamide D)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 -4.942 3.083 0.287 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.591 2.029 -0.582 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.785 0.776 -0.618 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.239 0.179 -1.673 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.513 -1.050 -1.293 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.111 -1.088 -1.873 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.264 -1.195 -0.649 0.00 0.00 C+0 HETATM 8 C UNK 0 0.167 -0.922 -0.779 0.00 0.00 C+0 HETATM 9 C UNK 0 0.935 -2.171 -0.314 0.00 0.00 C+0 HETATM 10 C UNK 0 1.823 -2.646 -1.410 0.00 0.00 C+0 HETATM 11 C UNK 0 2.690 -3.621 -1.219 0.00 0.00 C+0 HETATM 12 C UNK 0 3.432 -3.782 0.010 0.00 0.00 C+0 HETATM 13 O UNK 0 3.535 -4.970 0.476 0.00 0.00 O+0 HETATM 14 N UNK 0 4.062 -2.764 0.759 0.00 0.00 N+0 HETATM 15 C UNK 0 4.194 -1.388 0.356 0.00 0.00 C+0 HETATM 16 C UNK 0 5.587 -0.903 0.154 0.00 0.00 C+0 HETATM 17 C UNK 0 5.484 0.312 -0.775 0.00 0.00 C+0 HETATM 18 C UNK 0 5.039 1.545 -0.079 0.00 0.00 C+0 HETATM 19 N UNK 0 4.976 1.474 1.320 0.00 0.00 N+0 HETATM 20 C UNK 0 3.735 2.021 1.717 0.00 0.00 C+0 HETATM 21 O UNK 0 3.392 2.136 2.945 0.00 0.00 O+0 HETATM 22 C UNK 0 2.963 2.409 0.504 0.00 0.00 C+0 HETATM 23 C UNK 0 1.747 2.952 0.598 0.00 0.00 C+0 HETATM 24 O UNK 0 1.492 3.841 1.655 0.00 0.00 O+0 HETATM 25 C UNK 0 0.698 2.668 -0.330 0.00 0.00 C+0 HETATM 26 C UNK 0 0.435 1.462 -0.803 0.00 0.00 C+0 HETATM 27 C UNK 0 0.648 0.258 0.033 0.00 0.00 C+0 HETATM 28 C UNK 0 0.065 0.343 1.391 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.311 -0.261 1.560 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.004 -0.202 0.255 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.347 -0.877 0.206 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.481 -0.003 0.628 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.668 -0.901 0.925 0.00 0.00 C+0 HETATM 34 O UNK 0 -6.831 -0.179 1.121 0.00 0.00 O+0 HETATM 35 C UNK 0 3.728 2.104 -0.625 0.00 0.00 C+0 HETATM 36 O UNK 0 3.839 2.077 -1.891 0.00 0.00 O+0 HETATM 37 H UNK 0 -3.925 3.323 -0.070 0.00 0.00 H+0 HETATM 38 H UNK 0 -5.622 3.960 0.290 0.00 0.00 H+0 HETATM 39 H UNK 0 -4.837 2.758 1.343 0.00 0.00 H+0 HETATM 40 H UNK 0 -6.619 1.877 -0.246 0.00 0.00 H+0 HETATM 41 H UNK 0 -5.612 2.434 -1.611 0.00 0.00 H+0 HETATM 42 H UNK 0 -4.359 0.612 -2.681 0.00 0.00 H+0 HETATM 43 H UNK 0 -4.083 -1.970 -1.530 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.992 -1.946 -2.567 0.00 0.00 H+0 HETATM 45 H UNK 0 -1.961 -0.172 -2.446 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.482 -2.204 -0.189 0.00 0.00 H+0 HETATM 47 H UNK 0 0.471 -0.690 -1.845 0.00 0.00 H+0 HETATM 48 H UNK 0 1.421 -2.034 0.650 0.00 0.00 H+0 HETATM 49 H UNK 0 0.207 -3.022 -0.140 0.00 0.00 H+0 HETATM 50 H UNK 0 1.761 -2.178 -2.402 0.00 0.00 H+0 HETATM 51 H UNK 0 2.821 -4.322 -2.068 0.00 0.00 H+0 HETATM 52 H UNK 0 4.479 -3.005 1.698 0.00 0.00 H+0 HETATM 53 H UNK 0 3.663 -0.798 1.161 0.00 0.00 H+0 HETATM 54 H UNK 0 3.631 -1.191 -0.579 0.00 0.00 H+0 HETATM 55 H UNK 0 6.121 -1.682 -0.464 0.00 0.00 H+0 HETATM 56 H UNK 0 6.153 -0.691 1.059 0.00 0.00 H+0 HETATM 57 H UNK 0 4.761 -0.007 -1.571 0.00 0.00 H+0 HETATM 58 H UNK 0 6.475 0.409 -1.262 0.00 0.00 H+0 HETATM 59 H UNK 0 5.840 2.332 -0.280 0.00 0.00 H+0 HETATM 60 H UNK 0 5.702 1.093 1.941 0.00 0.00 H+0 HETATM 61 H UNK 0 1.458 3.543 2.603 0.00 0.00 H+0 HETATM 62 H UNK 0 0.028 3.466 -0.714 0.00 0.00 H+0 HETATM 63 H UNK 0 0.061 1.406 -1.820 0.00 0.00 H+0 HETATM 64 H UNK 0 1.761 0.133 0.093 0.00 0.00 H+0 HETATM 65 H UNK 0 0.006 1.369 1.799 0.00 0.00 H+0 HETATM 66 H UNK 0 0.737 -0.241 2.086 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.232 -1.320 1.876 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.903 0.256 2.339 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.091 0.784 -0.197 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.302 -1.837 0.736 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.259 0.691 1.439 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.439 -1.602 1.745 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.829 -1.536 0.016 0.00 0.00 H+0 HETATM 74 H UNK 0 -7.585 -0.745 0.851 0.00 0.00 H+0 CONECT 1 2 37 38 39 CONECT 2 1 3 40 41 CONECT 3 2 4 32 CONECT 4 3 5 42 CONECT 5 4 6 31 43 CONECT 6 5 7 44 45 CONECT 7 6 8 30 46 CONECT 8 7 9 27 47 CONECT 9 8 10 48 49 CONECT 10 9 11 50 CONECT 11 10 12 51 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 52 CONECT 15 14 16 53 54 CONECT 16 15 17 55 56 CONECT 17 16 18 57 58 CONECT 18 17 19 35 59 CONECT 19 18 20 60 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 35 CONECT 23 22 24 25 CONECT 24 23 61 CONECT 25 23 26 62 CONECT 26 25 27 63 CONECT 27 26 28 8 64 CONECT 28 27 29 65 66 CONECT 29 28 30 67 68 CONECT 30 29 31 7 69 CONECT 31 30 32 5 70 CONECT 32 31 33 3 71 CONECT 33 32 34 72 73 CONECT 34 33 74 CONECT 35 22 36 18 CONECT 36 35 CONECT 37 1 CONECT 38 1 CONECT 39 1 CONECT 40 2 CONECT 41 2 CONECT 42 4 CONECT 43 5 CONECT 44 6 CONECT 45 6 CONECT 46 7 CONECT 47 8 CONECT 48 9 CONECT 49 9 CONECT 50 10 CONECT 51 11 CONECT 52 14 CONECT 53 15 CONECT 54 15 CONECT 55 16 CONECT 56 16 CONECT 57 17 CONECT 58 17 CONECT 59 18 CONECT 60 19 CONECT 61 24 CONECT 62 25 CONECT 63 26 CONECT 64 27 CONECT 65 28 CONECT 66 28 CONECT 67 29 CONECT 68 29 CONECT 69 30 CONECT 70 31 CONECT 71 32 CONECT 72 33 CONECT 73 33 CONECT 74 34 MASTER 0 0 0 0 0 0 0 0 74 0 156 0 END SMILES for NP0016523 (Pactamide D)[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])([H])[C@@]2([H])[C@]3([H])C([H])([H])[C@]4([H])C([H])=C(C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])O[H])[C@]4([H])[C@@]3([H])C([H])([H])C([H])([H])[C@]2([H])/C([H])=C\1/[H] INCHI for NP0016523 (Pactamide D)InChI=1S/C29H38N2O5/c1-2-16-13-18-14-21-19-5-3-7-25(34)30-12-4-6-23-28(35)27(29(36)31-23)24(33)11-9-17(19)8-10-20(21)26(18)22(16)15-32/h3,7,9,11,13,17-23,26,32-33H,2,4-6,8,10,12,14-15H2,1H3,(H,30,34)(H,31,36)/b7-3-,11-9-,27-24-/t17-,18+,19-,20+,21+,22-,23+,26+/m1/s1 3D Structure for NP0016523 (Pactamide D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C29H38N2O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 494.6320 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 494.27807 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3Z,5R,8S,9R,10S,13S,15S,16R,18Z,25S)-11-ethyl-2-hydroxy-10-(hydroxymethyl)-21,26-diazapentacyclo[23.2.1.0^{5,16}.0^{8,15}.0^{9,13}]octacosa-1,3,11,18-tetraene-20,27,28-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3Z,5R,8S,9R,10S,13S,15S,16R,18Z,25S)-11-ethyl-2-hydroxy-10-(hydroxymethyl)-21,26-diazapentacyclo[23.2.1.0^{5,16}.0^{8,15}.0^{9,13}]octacosa-1,3,11,18-tetraene-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])([H])[C@@]2([H])[C@]3([H])C([H])([H])[C@]4([H])C([H])=C(C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])O[H])[C@]4([H])[C@@]3([H])C([H])([H])C([H])([H])[C@]2([H])/C([H])=C\1/[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C29H38N2O5/c1-2-16-13-18-14-21-19-5-3-7-25(34)30-12-4-6-23-28(35)27(29(36)31-23)24(33)11-9-17(19)8-10-20(21)26(18)22(16)15-32/h3,7,9,11,13,17-23,26,32-33H,2,4-6,8,10,12,14-15H2,1H3,(H,30,34)(H,31,36)/b7-3-,11-9-,27-24-/t17-,18+,19-,20+,21+,22-,23+,26+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ILERJFNLFYIAKP-BZDMAHOVSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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General References |