Showing NP-Card for Pamamycin-621C (NP0022210)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 07:25:47 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:38:26 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0022210 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Pamamycin-621C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Pamamycin-621C is found in Streptomyces and Streptomyces alboniger. It was first documented in 1995 (PMID: 7490225). Based on a literature review very few articles have been published on Pamamycin 621C. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0022210 (Pamamycin-621C)Mrv1652307042108043D 107110 0 0 0 0 999 V2000 6.8118 1.8445 1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2782 0.8193 0.2326 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0782 -0.5246 0.9026 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5288 -1.5630 -0.0754 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3913 -2.8318 0.7472 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1284 -2.9139 1.5046 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1072 -3.8763 0.9653 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8000 -3.1109 1.2285 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3244 -2.1359 2.2938 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4463 -1.6783 1.6578 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3405 -1.1828 2.8027 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0437 -1.7098 2.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 0.2464 2.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5925 0.7545 2.9561 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 0.9210 1.6480 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4931 1.0360 0.2459 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9098 0.7573 -0.0444 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3368 0.8131 -1.5141 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5925 -0.2034 -2.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0188 1.2379 0.7773 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2645 2.6949 0.9540 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7443 2.7960 1.3476 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2068 1.3879 1.0867 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5531 1.4366 0.4321 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0950 0.0594 0.1279 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2622 -0.7974 1.3386 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8062 -2.1353 0.8851 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0059 -3.0757 2.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3034 0.0725 -0.6269 N 0 0 1 0 0 0 0 0 0 0 0 0 -8.4127 0.7019 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1628 0.4911 -1.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2747 0.9111 0.1687 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2708 2.1730 -0.2246 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6610 3.5242 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2671 1.9974 -1.3387 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8232 2.4064 -2.6951 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6294 1.4513 -3.5901 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6493 0.9037 -2.5878 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8658 0.7748 -1.4180 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0938 -0.4998 -2.9419 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5488 -0.5290 -3.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7581 -1.4551 -1.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9959 -2.4159 -2.1625 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2901 -1.2217 -0.6021 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5701 2.8631 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4008 1.7415 2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9387 1.8181 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3693 1.1454 -0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0682 0.6947 -0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4051 -0.4343 1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0673 -0.8316 1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 -1.7475 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4513 -3.6708 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2623 -2.8797 1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3504 -3.2388 2.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0458 -4.8238 1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -4.1747 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 -2.5315 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0237 -3.7862 1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7016 -2.8359 3.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 -1.2719 3.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1315 -2.1213 1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2339 -2.5673 3.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7484 -0.9255 2.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0586 0.1277 -0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 -0.3986 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4021 0.4178 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3152 1.7979 -1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4904 -0.1780 -2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7713 -0.0326 -3.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -1.2393 -2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1320 0.6861 1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0593 3.3129 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6835 3.0692 1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2246 3.4464 0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8935 3.1561 2.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1980 0.7839 2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3124 1.9586 1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4726 2.0115 -0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3227 -0.4457 -0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9524 -0.3591 2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2549 -1.0081 1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0539 -2.5671 0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7536 -2.0533 0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8976 -2.7637 2.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0874 -3.1723 2.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2252 -4.0838 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3077 0.8188 1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7012 1.6696 -0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3057 0.0346 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9881 1.5774 -2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3441 -0.1052 -2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0857 0.2364 -2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0171 2.3585 0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 3.6956 -1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3243 3.9122 0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5261 4.2290 -0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1470 2.7122 -1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0772 3.4630 -2.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7777 2.2270 -2.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0041 0.6540 -4.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2003 2.0364 -4.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4734 1.6060 -2.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5363 -0.7549 -3.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9048 -1.5868 -3.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6462 -0.1839 -4.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1636 0.1598 -2.7196 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 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 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 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 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 25 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 23 32 1 0 0 0 0 16 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 4 1 0 0 0 0 10 6 1 0 0 0 0 32 20 1 0 0 0 0 39 35 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 2 48 1 0 0 0 0 2 49 1 0 0 0 0 3 50 1 0 0 0 0 3 51 1 0 0 0 0 4 52 1 6 0 0 0 5 53 1 0 0 0 0 5 54 1 0 0 0 0 6 55 1 1 0 0 0 7 56 1 0 0 0 0 7 57 1 0 0 0 0 8 58 1 0 0 0 0 8 59 1 0 0 0 0 9 60 1 1 0 0 0 11 61 1 1 0 0 0 12 62 1 0 0 0 0 12 63 1 0 0 0 0 12 64 1 0 0 0 0 16 65 1 6 0 0 0 17 66 1 1 0 0 0 18 67 1 0 0 0 0 18 68 1 0 0 0 0 19 69 1 0 0 0 0 19 70 1 0 0 0 0 19 71 1 0 0 0 0 20 72 1 1 0 0 0 21 73 1 0 0 0 0 21 74 1 0 0 0 0 22 75 1 0 0 0 0 22 76 1 0 0 0 0 23 77 1 1 0 0 0 24 78 1 0 0 0 0 24 79 1 0 0 0 0 25 80 1 6 0 0 0 26 81 1 0 0 0 0 26 82 1 0 0 0 0 27 83 1 0 0 0 0 27 84 1 0 0 0 0 28 85 1 0 0 0 0 28 86 1 0 0 0 0 28 87 1 0 0 0 0 30 88 1 0 0 0 0 30 89 1 0 0 0 0 30 90 1 0 0 0 0 31 91 1 0 0 0 0 31 92 1 0 0 0 0 31 93 1 0 0 0 0 33 94 1 1 0 0 0 34 95 1 0 0 0 0 34 96 1 0 0 0 0 34 97 1 0 0 0 0 35 98 1 1 0 0 0 36 99 1 0 0 0 0 36100 1 0 0 0 0 37101 1 0 0 0 0 37102 1 0 0 0 0 38103 1 1 0 0 0 40104 1 6 0 0 0 41105 1 0 0 0 0 41106 1 0 0 0 0 41107 1 0 0 0 0 M END 3D MOL for NP0022210 (Pamamycin-621C)RDKit 3D 107110 0 0 0 0 0 0 0 0999 V2000 6.8118 1.8445 1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2782 0.8193 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0782 -0.5246 0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5288 -1.5630 -0.0754 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3913 -2.8318 0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1284 -2.9139 1.5046 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1072 -3.8763 0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -3.1109 1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3244 -2.1359 2.2938 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4463 -1.6783 1.6578 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3405 -1.1828 2.8027 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0437 -1.7098 2.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 0.2464 2.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5925 0.7545 2.9561 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 0.9210 1.6480 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4931 1.0360 0.2459 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9098 0.7573 -0.0444 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3368 0.8131 -1.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5925 -0.2034 -2.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0188 1.2379 0.7773 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2645 2.6949 0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7443 2.7960 1.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2068 1.3879 1.0867 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5531 1.4366 0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0950 0.0594 0.1279 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2622 -0.7974 1.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8062 -2.1353 0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0059 -3.0757 2.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3034 0.0725 -0.6269 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4127 0.7019 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1628 0.4911 -1.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2747 0.9111 0.1687 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2708 2.1730 -0.2246 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6610 3.5242 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2671 1.9974 -1.3387 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8232 2.4064 -2.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6294 1.4513 -3.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6493 0.9037 -2.5878 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8658 0.7748 -1.4180 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0938 -0.4998 -2.9419 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5488 -0.5290 -3.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7581 -1.4551 -1.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9959 -2.4159 -2.1625 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2901 -1.2217 -0.6021 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5701 2.8631 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4008 1.7415 2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9387 1.8181 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3693 1.1454 -0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0682 0.6947 -0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4051 -0.4343 1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0673 -0.8316 1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 -1.7475 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4513 -3.6708 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2623 -2.8797 1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3504 -3.2388 2.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0458 -4.8238 1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -4.1747 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 -2.5315 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0237 -3.7862 1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7016 -2.8359 3.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 -1.2719 3.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1315 -2.1213 1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2339 -2.5673 3.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7484 -0.9255 2.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0586 0.1277 -0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 -0.3986 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4021 0.4178 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3152 1.7979 -1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4904 -0.1780 -2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7713 -0.0326 -3.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -1.2393 -2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1320 0.6861 1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0593 3.3129 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6835 3.0692 1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2246 3.4464 0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8935 3.1561 2.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1980 0.7839 2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3124 1.9586 1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4726 2.0115 -0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3227 -0.4457 -0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9524 -0.3591 2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2549 -1.0081 1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0539 -2.5671 0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7536 -2.0533 0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8976 -2.7637 2.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0874 -3.1723 2.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2252 -4.0838 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3077 0.8188 1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7012 1.6696 -0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3057 0.0346 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9881 1.5774 -2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3441 -0.1052 -2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0857 0.2364 -2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0171 2.3585 0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 3.6956 -1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3243 3.9122 0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5261 4.2290 -0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1470 2.7122 -1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0772 3.4630 -2.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7777 2.2270 -2.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0041 0.6540 -4.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2003 2.0364 -4.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4734 1.6060 -2.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5363 -0.7549 -3.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9048 -1.5868 -3.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6462 -0.1839 -4.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1636 0.1598 -2.7196 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 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 17 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 25 29 1 0 29 30 1 0 29 31 1 0 23 32 1 0 16 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 40 42 1 0 42 43 2 0 42 44 1 0 44 4 1 0 10 6 1 0 32 20 1 0 39 35 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 0 2 49 1 0 3 50 1 0 3 51 1 0 4 52 1 6 5 53 1 0 5 54 1 0 6 55 1 1 7 56 1 0 7 57 1 0 8 58 1 0 8 59 1 0 9 60 1 1 11 61 1 1 12 62 1 0 12 63 1 0 12 64 1 0 16 65 1 6 17 66 1 1 18 67 1 0 18 68 1 0 19 69 1 0 19 70 1 0 19 71 1 0 20 72 1 1 21 73 1 0 21 74 1 0 22 75 1 0 22 76 1 0 23 77 1 1 24 78 1 0 24 79 1 0 25 80 1 6 26 81 1 0 26 82 1 0 27 83 1 0 27 84 1 0 28 85 1 0 28 86 1 0 28 87 1 0 30 88 1 0 30 89 1 0 30 90 1 0 31 91 1 0 31 92 1 0 31 93 1 0 33 94 1 1 34 95 1 0 34 96 1 0 34 97 1 0 35 98 1 1 36 99 1 0 36100 1 0 37101 1 0 37102 1 0 38103 1 1 40104 1 6 41105 1 0 41106 1 0 41107 1 0 M END 3D SDF for NP0022210 (Pamamycin-621C)Mrv1652307042108043D 107110 0 0 0 0 999 V2000 6.8118 1.8445 1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2782 0.8193 0.2326 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0782 -0.5246 0.9026 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5288 -1.5630 -0.0754 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3913 -2.8318 0.7472 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1284 -2.9139 1.5046 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1072 -3.8763 0.9653 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8000 -3.1109 1.2285 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3244 -2.1359 2.2938 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4463 -1.6783 1.6578 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3405 -1.1828 2.8027 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0437 -1.7098 2.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 0.2464 2.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5925 0.7545 2.9561 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 0.9210 1.6480 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4931 1.0360 0.2459 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9098 0.7573 -0.0444 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3368 0.8131 -1.5141 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5925 -0.2034 -2.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0188 1.2379 0.7773 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2645 2.6949 0.9540 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7443 2.7960 1.3476 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2068 1.3879 1.0867 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5531 1.4366 0.4321 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0950 0.0594 0.1279 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2622 -0.7974 1.3386 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8062 -2.1353 0.8851 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0059 -3.0757 2.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3034 0.0725 -0.6269 N 0 0 1 0 0 0 0 0 0 0 0 0 -8.4127 0.7019 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1628 0.4911 -1.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2747 0.9111 0.1687 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2708 2.1730 -0.2246 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6610 3.5242 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2671 1.9974 -1.3387 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8232 2.4064 -2.6951 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6294 1.4513 -3.5901 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6493 0.9037 -2.5878 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8658 0.7748 -1.4180 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0938 -0.4998 -2.9419 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5488 -0.5290 -3.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7581 -1.4551 -1.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9959 -2.4159 -2.1625 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2901 -1.2217 -0.6021 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5701 2.8631 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4008 1.7415 2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9387 1.8181 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3693 1.1454 -0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0682 0.6947 -0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4051 -0.4343 1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0673 -0.8316 1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 -1.7475 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4513 -3.6708 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2623 -2.8797 1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3504 -3.2388 2.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0458 -4.8238 1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -4.1747 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 -2.5315 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0237 -3.7862 1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7016 -2.8359 3.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 -1.2719 3.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1315 -2.1213 1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2339 -2.5673 3.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7484 -0.9255 2.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0586 0.1277 -0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 -0.3986 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4021 0.4178 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3152 1.7979 -1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4904 -0.1780 -2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7713 -0.0326 -3.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -1.2393 -2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1320 0.6861 1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0593 3.3129 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6835 3.0692 1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2246 3.4464 0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8935 3.1561 2.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1980 0.7839 2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3124 1.9586 1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4726 2.0115 -0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3227 -0.4457 -0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9524 -0.3591 2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2549 -1.0081 1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0539 -2.5671 0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7536 -2.0533 0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8976 -2.7637 2.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0874 -3.1723 2.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2252 -4.0838 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3077 0.8188 1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7012 1.6696 -0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3057 0.0346 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9881 1.5774 -2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3441 -0.1052 -2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0857 0.2364 -2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0171 2.3585 0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 3.6956 -1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3243 3.9122 0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5261 4.2290 -0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1470 2.7122 -1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0772 3.4630 -2.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7777 2.2270 -2.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0041 0.6540 -4.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2003 2.0364 -4.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4734 1.6060 -2.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5363 -0.7549 -3.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9048 -1.5868 -3.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6462 -0.1839 -4.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1636 0.1598 -2.7196 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 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 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 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 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 25 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 23 32 1 0 0 0 0 16 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 4 1 0 0 0 0 10 6 1 0 0 0 0 32 20 1 0 0 0 0 39 35 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 2 48 1 0 0 0 0 2 49 1 0 0 0 0 3 50 1 0 0 0 0 3 51 1 0 0 0 0 4 52 1 6 0 0 0 5 53 1 0 0 0 0 5 54 1 0 0 0 0 6 55 1 1 0 0 0 7 56 1 0 0 0 0 7 57 1 0 0 0 0 8 58 1 0 0 0 0 8 59 1 0 0 0 0 9 60 1 1 0 0 0 11 61 1 1 0 0 0 12 62 1 0 0 0 0 12 63 1 0 0 0 0 12 64 1 0 0 0 0 16 65 1 6 0 0 0 17 66 1 1 0 0 0 18 67 1 0 0 0 0 18 68 1 0 0 0 0 19 69 1 0 0 0 0 19 70 1 0 0 0 0 19 71 1 0 0 0 0 20 72 1 1 0 0 0 21 73 1 0 0 0 0 21 74 1 0 0 0 0 22 75 1 0 0 0 0 22 76 1 0 0 0 0 23 77 1 1 0 0 0 24 78 1 0 0 0 0 24 79 1 0 0 0 0 25 80 1 6 0 0 0 26 81 1 0 0 0 0 26 82 1 0 0 0 0 27 83 1 0 0 0 0 27 84 1 0 0 0 0 28 85 1 0 0 0 0 28 86 1 0 0 0 0 28 87 1 0 0 0 0 30 88 1 0 0 0 0 30 89 1 0 0 0 0 30 90 1 0 0 0 0 31 91 1 0 0 0 0 31 92 1 0 0 0 0 31 93 1 0 0 0 0 33 94 1 1 0 0 0 34 95 1 0 0 0 0 34 96 1 0 0 0 0 34 97 1 0 0 0 0 35 98 1 1 0 0 0 36 99 1 0 0 0 0 36100 1 0 0 0 0 37101 1 0 0 0 0 37102 1 0 0 0 0 38103 1 1 0 0 0 40104 1 6 0 0 0 41105 1 0 0 0 0 41106 1 0 0 0 0 41107 1 0 0 0 0 M END > <DATABASE_ID> NP0022210 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C([H])([H])N(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]1([H])O[C@]([H])(C([H])([H])C1([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]1([H])OC(=O)[C@@]([H])(C([H])([H])[H])[C@]2([H])O[C@@]([H])(C([H])([H])C2([H])[H])C([H])([H])[C@@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])[C@]2([H])O[C@@]([H])(C([H])([H])C2([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C36H63NO7/c1-9-12-25(37(7)8)20-27-15-17-33(41-27)29(11-3)34-22(4)30-18-19-32(43-30)24(6)35(38)42-26(13-10-2)21-28-14-16-31(40-28)23(5)36(39)44-34/h22-34H,9-21H2,1-8H3/t22-,23+,24-,25-,26+,27+,28+,29-,30+,31-,32-,33-,34-/m1/s1 > <INCHI_KEY> FRHDXFWFRFEISX-AGUGKVCZSA-N > <FORMULA> C36H63NO7 > <MOLECULAR_WEIGHT> 621.9 > <EXACT_MASS> 621.460453373 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 107 > <JCHEM_AVERAGE_POLARIZABILITY> 72.3728772862834 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2S,5R,6R,7S,10R,11R,14S,16S)-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]propyl]-2,6,11-trimethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.1^{7,10}]icosane-3,12-dione > <ALOGPS_LOGP> 6.07 > <JCHEM_LOGP> 6.731619554333333 > <ALOGPS_LOGS> -6.13 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA_STRONGEST_BASIC> 10.0009104038788 > <JCHEM_POLAR_SURFACE_AREA> 83.53000000000002 > <JCHEM_REFRACTIVITY> 171.70219999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.66e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2S,5R,6R,7S,10R,11R,14S,16S)-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]propyl]-2,6,11-trimethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.1^{7,10}]icosane-3,12-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0022210 (Pamamycin-621C)RDKit 3D 107110 0 0 0 0 0 0 0 0999 V2000 6.8118 1.8445 1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2782 0.8193 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0782 -0.5246 0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5288 -1.5630 -0.0754 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3913 -2.8318 0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1284 -2.9139 1.5046 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1072 -3.8763 0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -3.1109 1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3244 -2.1359 2.2938 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4463 -1.6783 1.6578 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3405 -1.1828 2.8027 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0437 -1.7098 2.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 0.2464 2.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5925 0.7545 2.9561 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 0.9210 1.6480 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4931 1.0360 0.2459 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9098 0.7573 -0.0444 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3368 0.8131 -1.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5925 -0.2034 -2.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0188 1.2379 0.7773 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2645 2.6949 0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7443 2.7960 1.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2068 1.3879 1.0867 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5531 1.4366 0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0950 0.0594 0.1279 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2622 -0.7974 1.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8062 -2.1353 0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0059 -3.0757 2.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3034 0.0725 -0.6269 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4127 0.7019 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1628 0.4911 -1.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2747 0.9111 0.1687 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2708 2.1730 -0.2246 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6610 3.5242 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2671 1.9974 -1.3387 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8232 2.4064 -2.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6294 1.4513 -3.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6493 0.9037 -2.5878 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8658 0.7748 -1.4180 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0938 -0.4998 -2.9419 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5488 -0.5290 -3.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7581 -1.4551 -1.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9959 -2.4159 -2.1625 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2901 -1.2217 -0.6021 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5701 2.8631 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4008 1.7415 2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9387 1.8181 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3693 1.1454 -0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0682 0.6947 -0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4051 -0.4343 1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0673 -0.8316 1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 -1.7475 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4513 -3.6708 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2623 -2.8797 1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3504 -3.2388 2.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0458 -4.8238 1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -4.1747 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 -2.5315 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0237 -3.7862 1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7016 -2.8359 3.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 -1.2719 3.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1315 -2.1213 1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2339 -2.5673 3.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7484 -0.9255 2.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0586 0.1277 -0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 -0.3986 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4021 0.4178 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3152 1.7979 -1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4904 -0.1780 -2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7713 -0.0326 -3.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -1.2393 -2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1320 0.6861 1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0593 3.3129 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6835 3.0692 1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2246 3.4464 0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8935 3.1561 2.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1980 0.7839 2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3124 1.9586 1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4726 2.0115 -0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3227 -0.4457 -0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9524 -0.3591 2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2549 -1.0081 1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0539 -2.5671 0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7536 -2.0533 0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8976 -2.7637 2.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0874 -3.1723 2.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2252 -4.0838 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3077 0.8188 1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7012 1.6696 -0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3057 0.0346 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9881 1.5774 -2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3441 -0.1052 -2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0857 0.2364 -2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0171 2.3585 0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 3.6956 -1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3243 3.9122 0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5261 4.2290 -0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1470 2.7122 -1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0772 3.4630 -2.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7777 2.2270 -2.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0041 0.6540 -4.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2003 2.0364 -4.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4734 1.6060 -2.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5363 -0.7549 -3.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9048 -1.5868 -3.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6462 -0.1839 -4.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1636 0.1598 -2.7196 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 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 17 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 25 29 1 0 29 30 1 0 29 31 1 0 23 32 1 0 16 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 40 42 1 0 42 43 2 0 42 44 1 0 44 4 1 0 10 6 1 0 32 20 1 0 39 35 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 0 2 49 1 0 3 50 1 0 3 51 1 0 4 52 1 6 5 53 1 0 5 54 1 0 6 55 1 1 7 56 1 0 7 57 1 0 8 58 1 0 8 59 1 0 9 60 1 1 11 61 1 1 12 62 1 0 12 63 1 0 12 64 1 0 16 65 1 6 17 66 1 1 18 67 1 0 18 68 1 0 19 69 1 0 19 70 1 0 19 71 1 0 20 72 1 1 21 73 1 0 21 74 1 0 22 75 1 0 22 76 1 0 23 77 1 1 24 78 1 0 24 79 1 0 25 80 1 6 26 81 1 0 26 82 1 0 27 83 1 0 27 84 1 0 28 85 1 0 28 86 1 0 28 87 1 0 30 88 1 0 30 89 1 0 30 90 1 0 31 91 1 0 31 92 1 0 31 93 1 0 33 94 1 1 34 95 1 0 34 96 1 0 34 97 1 0 35 98 1 1 36 99 1 0 36100 1 0 37101 1 0 37102 1 0 38103 1 1 40104 1 6 41105 1 0 41106 1 0 41107 1 0 M END PDB for NP0022210 (Pamamycin-621C)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 6.812 1.845 1.178 0.00 0.00 C+0 HETATM 2 C UNK 0 6.278 0.819 0.233 0.00 0.00 C+0 HETATM 3 C UNK 0 6.078 -0.525 0.903 0.00 0.00 C+0 HETATM 4 C UNK 0 5.529 -1.563 -0.075 0.00 0.00 C+0 HETATM 5 C UNK 0 5.391 -2.832 0.747 0.00 0.00 C+0 HETATM 6 C UNK 0 4.128 -2.914 1.505 0.00 0.00 C+0 HETATM 7 C UNK 0 3.107 -3.876 0.965 0.00 0.00 C+0 HETATM 8 C UNK 0 1.800 -3.111 1.228 0.00 0.00 C+0 HETATM 9 C UNK 0 2.324 -2.136 2.294 0.00 0.00 C+0 HETATM 10 O UNK 0 3.446 -1.678 1.658 0.00 0.00 O+0 HETATM 11 C UNK 0 1.341 -1.183 2.803 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.044 -1.710 2.489 0.00 0.00 C+0 HETATM 13 C UNK 0 1.525 0.246 2.431 0.00 0.00 C+0 HETATM 14 O UNK 0 2.592 0.755 2.956 0.00 0.00 O+0 HETATM 15 O UNK 0 0.677 0.921 1.648 0.00 0.00 O+0 HETATM 16 C UNK 0 0.493 1.036 0.246 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.910 0.757 -0.044 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.337 0.813 -1.514 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.593 -0.203 -2.350 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.019 1.238 0.777 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.264 2.695 0.954 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.744 2.796 1.348 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.207 1.388 1.087 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.553 1.437 0.432 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.095 0.059 0.128 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.262 -0.797 1.339 0.00 0.00 C+0 HETATM 27 C UNK 0 -6.806 -2.135 0.885 0.00 0.00 C+0 HETATM 28 C UNK 0 -7.006 -3.076 2.054 0.00 0.00 C+0 HETATM 29 N UNK 0 -7.303 0.073 -0.627 0.00 0.00 N+0 HETATM 30 C UNK 0 -8.413 0.702 0.020 0.00 0.00 C+0 HETATM 31 C UNK 0 -7.163 0.491 -1.990 0.00 0.00 C+0 HETATM 32 O UNK 0 -3.275 0.911 0.169 0.00 0.00 O+0 HETATM 33 C UNK 0 1.271 2.173 -0.225 0.00 0.00 C+0 HETATM 34 C UNK 0 0.661 3.524 -0.336 0.00 0.00 C+0 HETATM 35 C UNK 0 2.267 1.997 -1.339 0.00 0.00 C+0 HETATM 36 C UNK 0 1.823 2.406 -2.695 0.00 0.00 C+0 HETATM 37 C UNK 0 2.629 1.451 -3.590 0.00 0.00 C+0 HETATM 38 C UNK 0 3.649 0.904 -2.588 0.00 0.00 C+0 HETATM 39 O UNK 0 2.866 0.775 -1.418 0.00 0.00 O+0 HETATM 40 C UNK 0 4.094 -0.500 -2.942 0.00 0.00 C+0 HETATM 41 C UNK 0 5.549 -0.529 -3.306 0.00 0.00 C+0 HETATM 42 C UNK 0 3.758 -1.455 -1.845 0.00 0.00 C+0 HETATM 43 O UNK 0 2.996 -2.416 -2.163 0.00 0.00 O+0 HETATM 44 O UNK 0 4.290 -1.222 -0.602 0.00 0.00 O+0 HETATM 45 H UNK 0 6.570 2.863 0.816 0.00 0.00 H+0 HETATM 46 H UNK 0 6.401 1.742 2.207 0.00 0.00 H+0 HETATM 47 H UNK 0 7.939 1.818 1.238 0.00 0.00 H+0 HETATM 48 H UNK 0 5.369 1.145 -0.275 0.00 0.00 H+0 HETATM 49 H UNK 0 7.068 0.695 -0.568 0.00 0.00 H+0 HETATM 50 H UNK 0 5.405 -0.434 1.754 0.00 0.00 H+0 HETATM 51 H UNK 0 7.067 -0.832 1.288 0.00 0.00 H+0 HETATM 52 H UNK 0 6.329 -1.748 -0.818 0.00 0.00 H+0 HETATM 53 H UNK 0 5.451 -3.671 0.043 0.00 0.00 H+0 HETATM 54 H UNK 0 6.262 -2.880 1.427 0.00 0.00 H+0 HETATM 55 H UNK 0 4.350 -3.239 2.551 0.00 0.00 H+0 HETATM 56 H UNK 0 3.046 -4.824 1.562 0.00 0.00 H+0 HETATM 57 H UNK 0 3.232 -4.175 -0.069 0.00 0.00 H+0 HETATM 58 H UNK 0 1.525 -2.531 0.348 0.00 0.00 H+0 HETATM 59 H UNK 0 1.024 -3.786 1.624 0.00 0.00 H+0 HETATM 60 H UNK 0 2.702 -2.836 3.106 0.00 0.00 H+0 HETATM 61 H UNK 0 1.381 -1.272 3.948 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.132 -2.121 1.471 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.234 -2.567 3.176 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.748 -0.926 2.756 0.00 0.00 H+0 HETATM 65 H UNK 0 1.059 0.128 -0.176 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.993 -0.399 0.085 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.402 0.418 -1.487 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.315 1.798 -1.947 0.00 0.00 H+0 HETATM 69 H UNK 0 0.490 -0.178 -2.215 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.771 -0.033 -3.441 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.958 -1.239 -2.159 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.132 0.686 1.758 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.059 3.313 0.081 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.684 3.069 1.810 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.225 3.446 0.583 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.894 3.156 2.365 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.198 0.784 2.017 0.00 0.00 H+0 HETATM 78 H UNK 0 -6.312 1.959 1.049 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.473 2.011 -0.519 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.323 -0.446 -0.523 0.00 0.00 H+0 HETATM 81 H UNK 0 -6.952 -0.359 2.090 0.00 0.00 H+0 HETATM 82 H UNK 0 -5.255 -1.008 1.796 0.00 0.00 H+0 HETATM 83 H UNK 0 -6.054 -2.567 0.177 0.00 0.00 H+0 HETATM 84 H UNK 0 -7.754 -2.053 0.341 0.00 0.00 H+0 HETATM 85 H UNK 0 -7.898 -2.764 2.615 0.00 0.00 H+0 HETATM 86 H UNK 0 -6.087 -3.172 2.665 0.00 0.00 H+0 HETATM 87 H UNK 0 -7.225 -4.084 1.620 0.00 0.00 H+0 HETATM 88 H UNK 0 -8.308 0.819 1.103 0.00 0.00 H+0 HETATM 89 H UNK 0 -8.701 1.670 -0.449 0.00 0.00 H+0 HETATM 90 H UNK 0 -9.306 0.035 -0.137 0.00 0.00 H+0 HETATM 91 H UNK 0 -6.988 1.577 -2.045 0.00 0.00 H+0 HETATM 92 H UNK 0 -6.344 -0.105 -2.448 0.00 0.00 H+0 HETATM 93 H UNK 0 -8.086 0.236 -2.541 0.00 0.00 H+0 HETATM 94 H UNK 0 2.017 2.358 0.655 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.043 3.696 -1.145 0.00 0.00 H+0 HETATM 96 H UNK 0 0.324 3.912 0.671 0.00 0.00 H+0 HETATM 97 H UNK 0 1.526 4.229 -0.560 0.00 0.00 H+0 HETATM 98 H UNK 0 3.147 2.712 -1.134 0.00 0.00 H+0 HETATM 99 H UNK 0 2.077 3.463 -2.946 0.00 0.00 H+0 HETATM 100 H UNK 0 0.778 2.227 -2.938 0.00 0.00 H+0 HETATM 101 H UNK 0 2.004 0.654 -4.000 0.00 0.00 H+0 HETATM 102 H UNK 0 3.200 2.036 -4.333 0.00 0.00 H+0 HETATM 103 H UNK 0 4.473 1.606 -2.450 0.00 0.00 H+0 HETATM 104 H UNK 0 3.536 -0.755 -3.891 0.00 0.00 H+0 HETATM 105 H UNK 0 5.905 -1.587 -3.309 0.00 0.00 H+0 HETATM 106 H UNK 0 5.646 -0.184 -4.378 0.00 0.00 H+0 HETATM 107 H UNK 0 6.164 0.160 -2.720 0.00 0.00 H+0 CONECT 1 2 45 46 47 CONECT 2 1 3 48 49 CONECT 3 2 4 50 51 CONECT 4 3 5 44 52 CONECT 5 4 6 53 54 CONECT 6 5 7 10 55 CONECT 7 6 8 56 57 CONECT 8 7 9 58 59 CONECT 9 8 10 11 60 CONECT 10 9 6 CONECT 11 9 12 13 61 CONECT 12 11 62 63 64 CONECT 13 11 14 15 CONECT 14 13 CONECT 15 13 16 CONECT 16 15 17 33 65 CONECT 17 16 18 20 66 CONECT 18 17 19 67 68 CONECT 19 18 69 70 71 CONECT 20 17 21 32 72 CONECT 21 20 22 73 74 CONECT 22 21 23 75 76 CONECT 23 22 24 32 77 CONECT 24 23 25 78 79 CONECT 25 24 26 29 80 CONECT 26 25 27 81 82 CONECT 27 26 28 83 84 CONECT 28 27 85 86 87 CONECT 29 25 30 31 CONECT 30 29 88 89 90 CONECT 31 29 91 92 93 CONECT 32 23 20 CONECT 33 16 34 35 94 CONECT 34 33 95 96 97 CONECT 35 33 36 39 98 CONECT 36 35 37 99 100 CONECT 37 36 38 101 102 CONECT 38 37 39 40 103 CONECT 39 38 35 CONECT 40 38 41 42 104 CONECT 41 40 105 106 107 CONECT 42 40 43 44 CONECT 43 42 CONECT 44 42 4 CONECT 45 1 CONECT 46 1 CONECT 47 1 CONECT 48 2 CONECT 49 2 CONECT 50 3 CONECT 51 3 CONECT 52 4 CONECT 53 5 CONECT 54 5 CONECT 55 6 CONECT 56 7 CONECT 57 7 CONECT 58 8 CONECT 59 8 CONECT 60 9 CONECT 61 11 CONECT 62 12 CONECT 63 12 CONECT 64 12 CONECT 65 16 CONECT 66 17 CONECT 67 18 CONECT 68 18 CONECT 69 19 CONECT 70 19 CONECT 71 19 CONECT 72 20 CONECT 73 21 CONECT 74 21 CONECT 75 22 CONECT 76 22 CONECT 77 23 CONECT 78 24 CONECT 79 24 CONECT 80 25 CONECT 81 26 CONECT 82 26 CONECT 83 27 CONECT 84 27 CONECT 85 28 CONECT 86 28 CONECT 87 28 CONECT 88 30 CONECT 89 30 CONECT 90 30 CONECT 91 31 CONECT 92 31 CONECT 93 31 CONECT 94 33 CONECT 95 34 CONECT 96 34 CONECT 97 34 CONECT 98 35 CONECT 99 36 CONECT 100 36 CONECT 101 37 CONECT 102 37 CONECT 103 38 CONECT 104 40 CONECT 105 41 CONECT 106 41 CONECT 107 41 MASTER 0 0 0 0 0 0 0 0 107 0 220 0 END SMILES for NP0022210 (Pamamycin-621C)[H]C([H])([H])N(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]1([H])O[C@]([H])(C([H])([H])C1([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]1([H])OC(=O)[C@@]([H])(C([H])([H])[H])[C@]2([H])O[C@@]([H])(C([H])([H])C2([H])[H])C([H])([H])[C@@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])[C@]2([H])O[C@@]([H])(C([H])([H])C2([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for NP0022210 (Pamamycin-621C)InChI=1S/C36H63NO7/c1-9-12-25(37(7)8)20-27-15-17-33(41-27)29(11-3)34-22(4)30-18-19-32(43-30)24(6)35(38)42-26(13-10-2)21-28-14-16-31(40-28)23(5)36(39)44-34/h22-34H,9-21H2,1-8H3/t22-,23+,24-,25-,26+,27+,28+,29-,30+,31-,32-,33-,34-/m1/s1 3D Structure for NP0022210 (Pamamycin-621C) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C36H63NO7 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 621.9000 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 621.46045 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2S,5R,6R,7S,10R,11R,14S,16S)-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]propyl]-2,6,11-trimethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.1^{7,10}]icosane-3,12-dione | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2S,5R,6R,7S,10R,11R,14S,16S)-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]propyl]-2,6,11-trimethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.1^{7,10}]icosane-3,12-dione | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC[C@H](C[C@@H]1CC[C@@H](O1)[C@@H](CC)[C@@H]1OC(=O)[C@@H](C)[C@H]2CC[C@@H](C[C@H](CCC)OC(=O)[C@H](C)[C@H]3CC[C@H](O3)[C@H]1C)O2)N(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C36H63NO7/c1-9-12-25(37(7)8)20-27-15-17-33(41-27)29(11-3)34-22(4)30-18-19-32(43-30)24(6)35(38)42-26(13-10-2)21-28-14-16-31(40-28)23(5)36(39)44-34/h22-34H,9-21H2,1-8H3/t22-,23+,24-,25-,26+,27+,28+,29-,30+,31-,32-,33-,34-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | FRHDXFWFRFEISX-AGUGKVCZSA-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 | NPA011119 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8755142 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10579760 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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