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Showing NP-Card for Phepropeptin D (NP0003989)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 01:31:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:47:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003989 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Phepropeptin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Phepropeptin D is found in Streptomyces sp. It was first documented in 2001 (PMID: 11827028). Based on a literature review very few articles have been published on (3S,6R,9S,12S,15R,20aR)-3,15-dibenzyl-9-(butan-2-yl)-1,4,7,10,13-pentahydroxy-6,12-bis(2-methylpropyl)-3H,6H,9H,12H,15H,16H,18H,19H,20H,20aH-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one (PMID: 33875435). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003989 (Phepropeptin D)Mrv1652307012117493D 111114 0 0 0 0 999 V2000 -1.7661 -5.1763 0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4353 -4.7240 1.5148 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4835 -4.2649 0.3708 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6736 -5.4208 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2522 -3.0894 -0.2892 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4623 -2.5274 -1.3953 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3956 -1.5069 -1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -0.5324 -2.2520 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6966 -1.4186 -0.6762 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5368 -2.6423 -0.9962 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7808 -2.7917 -0.2399 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5406 -4.0604 -0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7700 -1.6766 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4285 -0.2607 -1.2136 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1038 1.0918 -1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1579 1.7523 -2.2500 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7079 1.9051 0.0289 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8537 2.1280 1.0211 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9761 2.8786 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0061 4.2821 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0002 5.0432 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0399 4.4630 -0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0461 3.0874 -0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0233 2.3238 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5304 1.4888 0.7313 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 2.2638 1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4341 1.8474 2.7180 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0271 3.5140 1.1417 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9258 4.6833 1.2285 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8684 5.3533 -0.1124 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1767 4.4406 -1.0589 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5932 3.5367 -0.1770 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7337 2.8101 -0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4992 3.2387 -1.5046 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1648 1.5125 0.0229 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2499 1.8521 1.0102 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4229 2.5199 0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4392 3.9124 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5075 4.5951 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6033 3.9128 -0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6220 2.5338 -0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5350 1.8702 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5497 0.5742 -0.9991 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2712 -0.6119 -0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2080 -0.7451 -1.7914 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1128 -1.7364 0.0153 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3772 -1.9677 0.7902 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5833 -2.3077 -0.0293 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4097 -3.5610 -0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7408 -2.6410 0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9655 -1.5663 0.8844 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7052 -2.1535 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1640 -1.8300 1.6234 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5744 -4.4363 1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0857 -6.0943 1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6893 -5.4885 -0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5407 -3.9449 2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0818 -5.6329 1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4225 -3.9610 0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4263 -6.3620 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6769 -5.5793 -0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0412 -5.4215 -1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2009 -3.5967 -0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2138 -2.9838 -2.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5362 -1.4141 0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9580 -3.5864 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8116 -2.5042 -2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5469 -3.0541 0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0258 -4.9611 -0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5263 -3.9828 -0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7312 -4.0028 -1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3420 -0.7746 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2638 -1.4619 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6388 -1.9405 0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 -0.4989 -1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5194 2.9924 -0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1807 1.0870 1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5278 2.6772 1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2129 4.7729 1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9843 6.1267 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8176 5.0866 -1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8697 2.6359 -1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0911 1.2648 -0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2653 0.4666 0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8183 3.7630 1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9221 4.3792 1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5844 5.4695 1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9330 5.4585 -0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4670 6.3813 -0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8179 3.8948 -1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5268 5.0568 -1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3457 1.0384 0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8329 2.5406 1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5941 0.9731 1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5673 4.4739 0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4997 5.6734 -0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4688 4.4416 -1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5058 2.0276 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6022 0.7982 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2129 0.8535 -1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9904 -2.6726 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6833 -1.0769 1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2161 -2.7650 1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9714 -1.4842 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9939 -3.3690 -1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8857 -4.3491 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4407 -3.9808 -1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4961 -3.2117 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2205 -1.7190 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3670 -3.3045 1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 -0.9203 1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 17 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 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 2 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 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 35 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 46 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 5 1 0 0 0 0 24 19 1 0 0 0 0 32 28 1 0 0 0 0 42 37 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 1 56 1 0 0 0 0 2 57 1 0 0 0 0 2 58 1 0 0 0 0 3 59 1 1 0 0 0 4 60 1 0 0 0 0 4 61 1 0 0 0 0 4 62 1 0 0 0 0 5 63 1 6 0 0 0 6 64 1 0 0 0 0 9 65 1 1 0 0 0 10 66 1 0 0 0 0 10 67 1 0 0 0 0 11 68 1 1 0 0 0 12 69 1 0 0 0 0 12 70 1 0 0 0 0 12 71 1 0 0 0 0 13 72 1 0 0 0 0 13 73 1 0 0 0 0 13 74 1 0 0 0 0 14 75 1 0 0 0 0 17 76 1 6 0 0 0 18 77 1 0 0 0 0 18 78 1 0 0 0 0 20 79 1 0 0 0 0 21 80 1 0 0 0 0 22 81 1 0 0 0 0 23 82 1 0 0 0 0 24 83 1 0 0 0 0 25 84 1 0 0 0 0 28 85 1 1 0 0 0 29 86 1 0 0 0 0 29 87 1 0 0 0 0 30 88 1 0 0 0 0 30 89 1 0 0 0 0 31 90 1 0 0 0 0 31 91 1 0 0 0 0 35 92 1 1 0 0 0 36 93 1 0 0 0 0 36 94 1 0 0 0 0 38 95 1 0 0 0 0 39 96 1 0 0 0 0 40 97 1 0 0 0 0 41 98 1 0 0 0 0 42 99 1 0 0 0 0 43100 1 0 0 0 0 46101 1 6 0 0 0 47102 1 0 0 0 0 47103 1 0 0 0 0 48104 1 6 0 0 0 49105 1 0 0 0 0 49106 1 0 0 0 0 49107 1 0 0 0 0 50108 1 0 0 0 0 50109 1 0 0 0 0 50110 1 0 0 0 0 51111 1 0 0 0 0 M END 3D MOL for NP0003989 (Phepropeptin D)RDKit 3D 111114 0 0 0 0 0 0 0 0999 V2000 -1.7661 -5.1763 0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4353 -4.7240 1.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 -4.2649 0.3708 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6736 -5.4208 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2522 -3.0894 -0.2892 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4623 -2.5274 -1.3953 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3956 -1.5069 -1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -0.5324 -2.2520 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6966 -1.4186 -0.6762 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5368 -2.6423 -0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7808 -2.7917 -0.2399 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5406 -4.0604 -0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7700 -1.6766 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4285 -0.2607 -1.2136 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1038 1.0918 -1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1579 1.7523 -2.2500 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7079 1.9051 0.0289 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8537 2.1280 1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9761 2.8786 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0061 4.2821 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0002 5.0432 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0399 4.4630 -0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0461 3.0874 -0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0233 2.3238 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5304 1.4888 0.7313 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 2.2638 1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4341 1.8474 2.7180 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0271 3.5140 1.1417 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9258 4.6833 1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8684 5.3533 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1767 4.4406 -1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5932 3.5367 -0.1770 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7337 2.8101 -0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4992 3.2387 -1.5046 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1648 1.5125 0.0229 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2499 1.8521 1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4229 2.5199 0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4392 3.9124 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5075 4.5951 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6033 3.9128 -0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6220 2.5338 -0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5350 1.8702 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5497 0.5742 -0.9991 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2712 -0.6119 -0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2080 -0.7451 -1.7914 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1128 -1.7364 0.0153 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3772 -1.9677 0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5833 -2.3077 -0.0293 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4097 -3.5610 -0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7408 -2.6410 0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9655 -1.5663 0.8844 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7052 -2.1535 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1640 -1.8300 1.6234 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5744 -4.4363 1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0857 -6.0943 1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6893 -5.4885 -0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5407 -3.9449 2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0818 -5.6329 1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4225 -3.9610 0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4263 -6.3620 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6769 -5.5793 -0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0412 -5.4215 -1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2009 -3.5967 -0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2138 -2.9838 -2.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5362 -1.4141 0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9580 -3.5864 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8116 -2.5042 -2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5469 -3.0541 0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0258 -4.9611 -0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5263 -3.9828 -0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7312 -4.0028 -1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3420 -0.7746 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2638 -1.4619 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6388 -1.9405 0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 -0.4989 -1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5194 2.9924 -0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1807 1.0870 1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5278 2.6772 1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2129 4.7729 1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9843 6.1267 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8176 5.0866 -1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8697 2.6359 -1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0911 1.2648 -0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2653 0.4666 0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8183 3.7630 1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9221 4.3792 1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5844 5.4695 1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9330 5.4585 -0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4670 6.3813 -0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8179 3.8948 -1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5268 5.0568 -1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3457 1.0384 0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8329 2.5406 1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5941 0.9731 1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5673 4.4739 0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4997 5.6734 -0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4688 4.4416 -1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5058 2.0276 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6022 0.7982 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2129 0.8535 -1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9904 -2.6726 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6833 -1.0769 1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2161 -2.7650 1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9714 -1.4842 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9939 -3.3690 -1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8857 -4.3491 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4407 -3.9808 -1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4961 -3.2117 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2205 -1.7190 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3670 -3.3045 1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 -0.9203 1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 9 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 17 25 1 0 25 26 1 0 26 27 2 0 26 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 2 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 35 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 48 50 1 0 46 51 1 0 51 52 1 0 52 53 2 0 52 5 1 0 24 19 1 0 32 28 1 0 42 37 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 57 1 0 2 58 1 0 3 59 1 1 4 60 1 0 4 61 1 0 4 62 1 0 5 63 1 6 6 64 1 0 9 65 1 1 10 66 1 0 10 67 1 0 11 68 1 1 12 69 1 0 12 70 1 0 12 71 1 0 13 72 1 0 13 73 1 0 13 74 1 0 14 75 1 0 17 76 1 6 18 77 1 0 18 78 1 0 20 79 1 0 21 80 1 0 22 81 1 0 23 82 1 0 24 83 1 0 25 84 1 0 28 85 1 1 29 86 1 0 29 87 1 0 30 88 1 0 30 89 1 0 31 90 1 0 31 91 1 0 35 92 1 1 36 93 1 0 36 94 1 0 38 95 1 0 39 96 1 0 40 97 1 0 41 98 1 0 42 99 1 0 43100 1 0 46101 1 6 47102 1 0 47103 1 0 48104 1 6 49105 1 0 49106 1 0 49107 1 0 50108 1 0 50109 1 0 50110 1 0 51111 1 0 M END 3D SDF for NP0003989 (Phepropeptin D)Mrv1652307012117493D 111114 0 0 0 0 999 V2000 -1.7661 -5.1763 0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4353 -4.7240 1.5148 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4835 -4.2649 0.3708 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6736 -5.4208 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2522 -3.0894 -0.2892 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4623 -2.5274 -1.3953 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3956 -1.5069 -1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -0.5324 -2.2520 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6966 -1.4186 -0.6762 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5368 -2.6423 -0.9962 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7808 -2.7917 -0.2399 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5406 -4.0604 -0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7700 -1.6766 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4285 -0.2607 -1.2136 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1038 1.0918 -1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1579 1.7523 -2.2500 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7079 1.9051 0.0289 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8537 2.1280 1.0211 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9761 2.8786 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0061 4.2821 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0002 5.0432 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0399 4.4630 -0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0461 3.0874 -0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0233 2.3238 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5304 1.4888 0.7313 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 2.2638 1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4341 1.8474 2.7180 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0271 3.5140 1.1417 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9258 4.6833 1.2285 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8684 5.3533 -0.1124 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1767 4.4406 -1.0589 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5932 3.5367 -0.1770 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7337 2.8101 -0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4992 3.2387 -1.5046 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1648 1.5125 0.0229 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2499 1.8521 1.0102 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4229 2.5199 0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4392 3.9124 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5075 4.5951 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6033 3.9128 -0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6220 2.5338 -0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5350 1.8702 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5497 0.5742 -0.9991 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2712 -0.6119 -0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2080 -0.7451 -1.7914 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1128 -1.7364 0.0153 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3772 -1.9677 0.7902 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5833 -2.3077 -0.0293 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4097 -3.5610 -0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7408 -2.6410 0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9655 -1.5663 0.8844 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7052 -2.1535 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1640 -1.8300 1.6234 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5744 -4.4363 1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0857 -6.0943 1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6893 -5.4885 -0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5407 -3.9449 2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0818 -5.6329 1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4225 -3.9610 0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4263 -6.3620 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6769 -5.5793 -0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0412 -5.4215 -1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2009 -3.5967 -0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2138 -2.9838 -2.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5362 -1.4141 0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9580 -3.5864 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8116 -2.5042 -2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5469 -3.0541 0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0258 -4.9611 -0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5263 -3.9828 -0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7312 -4.0028 -1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3420 -0.7746 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2638 -1.4619 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6388 -1.9405 0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 -0.4989 -1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5194 2.9924 -0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1807 1.0870 1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5278 2.6772 1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2129 4.7729 1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9843 6.1267 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8176 5.0866 -1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8697 2.6359 -1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0911 1.2648 -0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2653 0.4666 0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8183 3.7630 1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9221 4.3792 1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5844 5.4695 1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9330 5.4585 -0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4670 6.3813 -0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8179 3.8948 -1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5268 5.0568 -1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3457 1.0384 0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8329 2.5406 1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5941 0.9731 1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5673 4.4739 0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4997 5.6734 -0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4688 4.4416 -1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5058 2.0276 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6022 0.7982 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2129 0.8535 -1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9904 -2.6726 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6833 -1.0769 1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2161 -2.7650 1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9714 -1.4842 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9939 -3.3690 -1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8857 -4.3491 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4407 -3.9808 -1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4961 -3.2117 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2205 -1.7190 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3670 -3.3045 1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 -0.9203 1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 17 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 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 2 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 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 35 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 46 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 5 1 0 0 0 0 24 19 1 0 0 0 0 32 28 1 0 0 0 0 42 37 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 1 56 1 0 0 0 0 2 57 1 0 0 0 0 2 58 1 0 0 0 0 3 59 1 1 0 0 0 4 60 1 0 0 0 0 4 61 1 0 0 0 0 4 62 1 0 0 0 0 5 63 1 6 0 0 0 6 64 1 0 0 0 0 9 65 1 1 0 0 0 10 66 1 0 0 0 0 10 67 1 0 0 0 0 11 68 1 1 0 0 0 12 69 1 0 0 0 0 12 70 1 0 0 0 0 12 71 1 0 0 0 0 13 72 1 0 0 0 0 13 73 1 0 0 0 0 13 74 1 0 0 0 0 14 75 1 0 0 0 0 17 76 1 6 0 0 0 18 77 1 0 0 0 0 18 78 1 0 0 0 0 20 79 1 0 0 0 0 21 80 1 0 0 0 0 22 81 1 0 0 0 0 23 82 1 0 0 0 0 24 83 1 0 0 0 0 25 84 1 0 0 0 0 28 85 1 1 0 0 0 29 86 1 0 0 0 0 29 87 1 0 0 0 0 30 88 1 0 0 0 0 30 89 1 0 0 0 0 31 90 1 0 0 0 0 31 91 1 0 0 0 0 35 92 1 1 0 0 0 36 93 1 0 0 0 0 36 94 1 0 0 0 0 38 95 1 0 0 0 0 39 96 1 0 0 0 0 40 97 1 0 0 0 0 41 98 1 0 0 0 0 42 99 1 0 0 0 0 43100 1 0 0 0 0 46101 1 6 0 0 0 47102 1 0 0 0 0 47103 1 0 0 0 0 48104 1 6 0 0 0 49105 1 0 0 0 0 49106 1 0 0 0 0 49107 1 0 0 0 0 50108 1 0 0 0 0 50109 1 0 0 0 0 50110 1 0 0 0 0 51111 1 0 0 0 0 M END > <DATABASE_ID> NP0003989 > <DATABASE_NAME> NP-MRD > <SMILES> [H]N1C(=O)[C@]2([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]1([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C41H58N6O6/c1-7-27(6)35-40(52)44-30(21-25(2)3)36(48)45-33(24-29-17-12-9-13-18-29)41(53)47-20-14-19-34(47)39(51)43-32(23-28-15-10-8-11-16-28)37(49)42-31(22-26(4)5)38(50)46-35/h8-13,15-18,25-27,30-35H,7,14,19-24H2,1-6H3,(H,42,49)(H,43,51)(H,44,52)(H,45,48)(H,46,50)/t27-,30+,31-,32+,33-,34-,35+/m1/s1 > <INCHI_KEY> RDFYNJULNCUNKD-SJZSTPBESA-N > <FORMULA> C41H58N6O6 > <MOLECULAR_WEIGHT> 730.951 > <EXACT_MASS> 730.441783612 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 111 > <JCHEM_AVERAGE_POLARIZABILITY> 80.98053997926914 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3S,6R,9S,12S,15R,20aR)-3,15-dibenzyl-9-[(2R)-butan-2-yl]-6,12-bis(2-methylpropyl)-icosahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecane-1,4,7,10,13,16-hexone > <ALOGPS_LOGP> 3.57 > <JCHEM_LOGP> 4.206488527999999 > <ALOGPS_LOGS> -4.78 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 10.993395270859267 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.565484751586649 > <JCHEM_PKA_STRONGEST_BASIC> -2.76128904858643 > <JCHEM_POLAR_SURFACE_AREA> 165.81 > <JCHEM_REFRACTIVITY> 201.65530000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.22e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (3S,6R,9S,12S,15R,20aR)-3,15-dibenzyl-9-[(2R)-butan-2-yl]-6,12-bis(2-methylpropyl)-tetradecahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecane-1,4,7,10,13,16-hexone > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003989 (Phepropeptin D)RDKit 3D 111114 0 0 0 0 0 0 0 0999 V2000 -1.7661 -5.1763 0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4353 -4.7240 1.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 -4.2649 0.3708 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6736 -5.4208 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2522 -3.0894 -0.2892 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4623 -2.5274 -1.3953 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3956 -1.5069 -1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -0.5324 -2.2520 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6966 -1.4186 -0.6762 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5368 -2.6423 -0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7808 -2.7917 -0.2399 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5406 -4.0604 -0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7700 -1.6766 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4285 -0.2607 -1.2136 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1038 1.0918 -1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1579 1.7523 -2.2500 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7079 1.9051 0.0289 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8537 2.1280 1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9761 2.8786 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0061 4.2821 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0002 5.0432 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0399 4.4630 -0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0461 3.0874 -0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0233 2.3238 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5304 1.4888 0.7313 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 2.2638 1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4341 1.8474 2.7180 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0271 3.5140 1.1417 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9258 4.6833 1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8684 5.3533 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1767 4.4406 -1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5932 3.5367 -0.1770 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7337 2.8101 -0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4992 3.2387 -1.5046 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1648 1.5125 0.0229 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2499 1.8521 1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4229 2.5199 0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4392 3.9124 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5075 4.5951 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6033 3.9128 -0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6220 2.5338 -0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5350 1.8702 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5497 0.5742 -0.9991 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2712 -0.6119 -0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2080 -0.7451 -1.7914 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1128 -1.7364 0.0153 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3772 -1.9677 0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5833 -2.3077 -0.0293 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4097 -3.5610 -0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7408 -2.6410 0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9655 -1.5663 0.8844 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7052 -2.1535 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1640 -1.8300 1.6234 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5744 -4.4363 1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0857 -6.0943 1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6893 -5.4885 -0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5407 -3.9449 2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0818 -5.6329 1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4225 -3.9610 0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4263 -6.3620 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6769 -5.5793 -0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0412 -5.4215 -1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2009 -3.5967 -0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2138 -2.9838 -2.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5362 -1.4141 0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9580 -3.5864 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8116 -2.5042 -2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5469 -3.0541 0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0258 -4.9611 -0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5263 -3.9828 -0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7312 -4.0028 -1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3420 -0.7746 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2638 -1.4619 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6388 -1.9405 0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 -0.4989 -1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5194 2.9924 -0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1807 1.0870 1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5278 2.6772 1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2129 4.7729 1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9843 6.1267 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8176 5.0866 -1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8697 2.6359 -1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0911 1.2648 -0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2653 0.4666 0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8183 3.7630 1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9221 4.3792 1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5844 5.4695 1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9330 5.4585 -0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4670 6.3813 -0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8179 3.8948 -1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5268 5.0568 -1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3457 1.0384 0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8329 2.5406 1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5941 0.9731 1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5673 4.4739 0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4997 5.6734 -0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4688 4.4416 -1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5058 2.0276 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6022 0.7982 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2129 0.8535 -1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9904 -2.6726 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6833 -1.0769 1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2161 -2.7650 1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9714 -1.4842 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9939 -3.3690 -1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8857 -4.3491 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4407 -3.9808 -1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4961 -3.2117 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2205 -1.7190 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3670 -3.3045 1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 -0.9203 1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 9 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 17 25 1 0 25 26 1 0 26 27 2 0 26 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 2 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 35 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 48 50 1 0 46 51 1 0 51 52 1 0 52 53 2 0 52 5 1 0 24 19 1 0 32 28 1 0 42 37 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 57 1 0 2 58 1 0 3 59 1 1 4 60 1 0 4 61 1 0 4 62 1 0 5 63 1 6 6 64 1 0 9 65 1 1 10 66 1 0 10 67 1 0 11 68 1 1 12 69 1 0 12 70 1 0 12 71 1 0 13 72 1 0 13 73 1 0 13 74 1 0 14 75 1 0 17 76 1 6 18 77 1 0 18 78 1 0 20 79 1 0 21 80 1 0 22 81 1 0 23 82 1 0 24 83 1 0 25 84 1 0 28 85 1 1 29 86 1 0 29 87 1 0 30 88 1 0 30 89 1 0 31 90 1 0 31 91 1 0 35 92 1 1 36 93 1 0 36 94 1 0 38 95 1 0 39 96 1 0 40 97 1 0 41 98 1 0 42 99 1 0 43100 1 0 46101 1 6 47102 1 0 47103 1 0 48104 1 6 49105 1 0 49106 1 0 49107 1 0 50108 1 0 50109 1 0 50110 1 0 51111 1 0 M END PDB for NP0003989 (Phepropeptin D)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -1.766 -5.176 0.982 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.435 -4.724 1.515 0.00 0.00 C+0 HETATM 3 C UNK 0 0.484 -4.265 0.371 0.00 0.00 C+0 HETATM 4 C UNK 0 0.674 -5.421 -0.549 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.252 -3.089 -0.289 0.00 0.00 C+0 HETATM 6 N UNK 0 0.462 -2.527 -1.395 0.00 0.00 N+0 HETATM 7 C UNK 0 1.396 -1.507 -1.461 0.00 0.00 C+0 HETATM 8 O UNK 0 1.163 -0.532 -2.252 0.00 0.00 O+0 HETATM 9 C UNK 0 2.697 -1.419 -0.676 0.00 0.00 C+0 HETATM 10 C UNK 0 3.537 -2.642 -0.996 0.00 0.00 C+0 HETATM 11 C UNK 0 4.781 -2.792 -0.240 0.00 0.00 C+0 HETATM 12 C UNK 0 5.541 -4.060 -0.679 0.00 0.00 C+0 HETATM 13 C UNK 0 5.770 -1.677 -0.203 0.00 0.00 C+0 HETATM 14 N UNK 0 3.429 -0.261 -1.214 0.00 0.00 N+0 HETATM 15 C UNK 0 3.104 1.092 -1.128 0.00 0.00 C+0 HETATM 16 O UNK 0 3.158 1.752 -2.250 0.00 0.00 O+0 HETATM 17 C UNK 0 2.708 1.905 0.029 0.00 0.00 C+0 HETATM 18 C UNK 0 3.854 2.128 1.021 0.00 0.00 C+0 HETATM 19 C UNK 0 4.976 2.879 0.404 0.00 0.00 C+0 HETATM 20 C UNK 0 5.006 4.282 0.495 0.00 0.00 C+0 HETATM 21 C UNK 0 6.000 5.043 -0.046 0.00 0.00 C+0 HETATM 22 C UNK 0 7.040 4.463 -0.719 0.00 0.00 C+0 HETATM 23 C UNK 0 7.046 3.087 -0.830 0.00 0.00 C+0 HETATM 24 C UNK 0 6.023 2.324 -0.272 0.00 0.00 C+0 HETATM 25 N UNK 0 1.530 1.489 0.731 0.00 0.00 N+0 HETATM 26 C UNK 0 0.665 2.264 1.517 0.00 0.00 C+0 HETATM 27 O UNK 0 0.434 1.847 2.718 0.00 0.00 O+0 HETATM 28 C UNK 0 -0.027 3.514 1.142 0.00 0.00 C+0 HETATM 29 C UNK 0 0.926 4.683 1.228 0.00 0.00 C+0 HETATM 30 C UNK 0 0.868 5.353 -0.112 0.00 0.00 C+0 HETATM 31 C UNK 0 0.177 4.441 -1.059 0.00 0.00 C+0 HETATM 32 N UNK 0 -0.593 3.537 -0.177 0.00 0.00 N+0 HETATM 33 C UNK 0 -1.734 2.810 -0.572 0.00 0.00 C+0 HETATM 34 O UNK 0 -2.499 3.239 -1.505 0.00 0.00 O+0 HETATM 35 C UNK 0 -2.165 1.513 0.023 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.250 1.852 1.010 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.423 2.520 0.429 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.439 3.912 0.337 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.508 4.595 -0.189 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.603 3.913 -0.645 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.622 2.534 -0.569 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.535 1.870 -0.036 0.00 0.00 C+0 HETATM 43 N UNK 0 -2.550 0.574 -0.999 0.00 0.00 N+0 HETATM 44 C UNK 0 -3.271 -0.612 -0.920 0.00 0.00 C+0 HETATM 45 O UNK 0 -4.208 -0.745 -1.791 0.00 0.00 O+0 HETATM 46 C UNK 0 -3.113 -1.736 0.015 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.377 -1.968 0.790 0.00 0.00 C+0 HETATM 48 C UNK 0 -5.583 -2.308 -0.029 0.00 0.00 C+0 HETATM 49 C UNK 0 -5.410 -3.561 -0.856 0.00 0.00 C+0 HETATM 50 C UNK 0 -6.741 -2.641 0.937 0.00 0.00 C+0 HETATM 51 N UNK 0 -1.966 -1.566 0.884 0.00 0.00 N+0 HETATM 52 C UNK 0 -0.705 -2.154 0.740 0.00 0.00 C+0 HETATM 53 O UNK 0 0.164 -1.830 1.623 0.00 0.00 O+0 HETATM 54 H UNK 0 -2.574 -4.436 1.133 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.086 -6.094 1.540 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.689 -5.489 -0.084 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.541 -3.945 2.275 0.00 0.00 H+0 HETATM 58 H UNK 0 0.082 -5.633 1.929 0.00 0.00 H+0 HETATM 59 H UNK 0 1.423 -3.961 0.842 0.00 0.00 H+0 HETATM 60 H UNK 0 0.426 -6.362 0.021 0.00 0.00 H+0 HETATM 61 H UNK 0 1.677 -5.579 -0.940 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.041 -5.422 -1.401 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.201 -3.597 -0.670 0.00 0.00 H+0 HETATM 64 H UNK 0 0.214 -2.984 -2.346 0.00 0.00 H+0 HETATM 65 H UNK 0 2.536 -1.414 0.379 0.00 0.00 H+0 HETATM 66 H UNK 0 2.958 -3.586 -0.920 0.00 0.00 H+0 HETATM 67 H UNK 0 3.812 -2.504 -2.083 0.00 0.00 H+0 HETATM 68 H UNK 0 4.547 -3.054 0.865 0.00 0.00 H+0 HETATM 69 H UNK 0 5.026 -4.961 -0.341 0.00 0.00 H+0 HETATM 70 H UNK 0 6.526 -3.983 -0.159 0.00 0.00 H+0 HETATM 71 H UNK 0 5.731 -4.003 -1.759 0.00 0.00 H+0 HETATM 72 H UNK 0 5.342 -0.775 0.306 0.00 0.00 H+0 HETATM 73 H UNK 0 6.264 -1.462 -1.162 0.00 0.00 H+0 HETATM 74 H UNK 0 6.639 -1.940 0.483 0.00 0.00 H+0 HETATM 75 H UNK 0 4.287 -0.499 -1.757 0.00 0.00 H+0 HETATM 76 H UNK 0 2.519 2.992 -0.320 0.00 0.00 H+0 HETATM 77 H UNK 0 4.181 1.087 1.302 0.00 0.00 H+0 HETATM 78 H UNK 0 3.528 2.677 1.919 0.00 0.00 H+0 HETATM 79 H UNK 0 4.213 4.773 1.014 0.00 0.00 H+0 HETATM 80 H UNK 0 5.984 6.127 0.048 0.00 0.00 H+0 HETATM 81 H UNK 0 7.818 5.087 -1.140 0.00 0.00 H+0 HETATM 82 H UNK 0 7.870 2.636 -1.362 0.00 0.00 H+0 HETATM 83 H UNK 0 6.091 1.265 -0.399 0.00 0.00 H+0 HETATM 84 H UNK 0 1.265 0.467 0.650 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.818 3.763 1.922 0.00 0.00 H+0 HETATM 86 H UNK 0 1.922 4.379 1.537 0.00 0.00 H+0 HETATM 87 H UNK 0 0.584 5.470 1.966 0.00 0.00 H+0 HETATM 88 H UNK 0 1.933 5.458 -0.474 0.00 0.00 H+0 HETATM 89 H UNK 0 0.467 6.381 -0.088 0.00 0.00 H+0 HETATM 90 H UNK 0 0.818 3.895 -1.749 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.527 5.057 -1.677 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.346 1.038 0.603 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.833 2.541 1.804 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.594 0.973 1.587 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.567 4.474 0.700 0.00 0.00 H+0 HETATM 96 H UNK 0 -5.500 5.673 -0.251 0.00 0.00 H+0 HETATM 97 H UNK 0 -7.469 4.442 -1.069 0.00 0.00 H+0 HETATM 98 H UNK 0 -7.506 2.028 -0.939 0.00 0.00 H+0 HETATM 99 H UNK 0 -5.602 0.798 0.003 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.213 0.854 -1.987 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.990 -2.673 -0.609 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.683 -1.077 1.417 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.216 -2.765 1.568 0.00 0.00 H+0 HETATM 104 H UNK 0 -5.971 -1.484 -0.640 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.994 -3.369 -1.864 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.886 -4.349 -0.294 0.00 0.00 H+0 HETATM 107 H UNK 0 -6.441 -3.981 -1.052 0.00 0.00 H+0 HETATM 108 H UNK 0 -7.496 -3.212 0.371 0.00 0.00 H+0 HETATM 109 H UNK 0 -7.221 -1.719 1.311 0.00 0.00 H+0 HETATM 110 H UNK 0 -6.367 -3.305 1.746 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.147 -0.920 1.711 0.00 0.00 H+0 CONECT 1 2 54 55 56 CONECT 2 1 3 57 58 CONECT 3 2 4 5 59 CONECT 4 3 60 61 62 CONECT 5 3 6 52 63 CONECT 6 5 7 64 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 14 65 CONECT 10 9 11 66 67 CONECT 11 10 12 13 68 CONECT 12 11 69 70 71 CONECT 13 11 72 73 74 CONECT 14 9 15 75 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 25 76 CONECT 18 17 19 77 78 CONECT 19 18 20 24 CONECT 20 19 21 79 CONECT 21 20 22 80 CONECT 22 21 23 81 CONECT 23 22 24 82 CONECT 24 23 19 83 CONECT 25 17 26 84 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 32 85 CONECT 29 28 30 86 87 CONECT 30 29 31 88 89 CONECT 31 30 32 90 91 CONECT 32 31 33 28 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 43 92 CONECT 36 35 37 93 94 CONECT 37 36 38 42 CONECT 38 37 39 95 CONECT 39 38 40 96 CONECT 40 39 41 97 CONECT 41 40 42 98 CONECT 42 41 37 99 CONECT 43 35 44 100 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 51 101 CONECT 47 46 48 102 103 CONECT 48 47 49 50 104 CONECT 49 48 105 106 107 CONECT 50 48 108 109 110 CONECT 51 46 52 111 CONECT 52 51 53 5 CONECT 53 52 CONECT 54 1 CONECT 55 1 CONECT 56 1 CONECT 57 2 CONECT 58 2 CONECT 59 3 CONECT 60 4 CONECT 61 4 CONECT 62 4 CONECT 63 5 CONECT 64 6 CONECT 65 9 CONECT 66 10 CONECT 67 10 CONECT 68 11 CONECT 69 12 CONECT 70 12 CONECT 71 12 CONECT 72 13 CONECT 73 13 CONECT 74 13 CONECT 75 14 CONECT 76 17 CONECT 77 18 CONECT 78 18 CONECT 79 20 CONECT 80 21 CONECT 81 22 CONECT 82 23 CONECT 83 24 CONECT 84 25 CONECT 85 28 CONECT 86 29 CONECT 87 29 CONECT 88 30 CONECT 89 30 CONECT 90 31 CONECT 91 31 CONECT 92 35 CONECT 93 36 CONECT 94 36 CONECT 95 38 CONECT 96 39 CONECT 97 40 CONECT 98 41 CONECT 99 42 CONECT 100 43 CONECT 101 46 CONECT 102 47 CONECT 103 47 CONECT 104 48 CONECT 105 49 CONECT 106 49 CONECT 107 49 CONECT 108 50 CONECT 109 50 CONECT 110 50 CONECT 111 51 MASTER 0 0 0 0 0 0 0 0 111 0 228 0 END SMILES for NP0003989 (Phepropeptin D)[H]N1C(=O)[C@]2([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]1([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H] INCHI for NP0003989 (Phepropeptin D)InChI=1S/C41H58N6O6/c1-7-27(6)35-40(52)44-30(21-25(2)3)36(48)45-33(24-29-17-12-9-13-18-29)41(53)47-20-14-19-34(47)39(51)43-32(23-28-15-10-8-11-16-28)37(49)42-31(22-26(4)5)38(50)46-35/h8-13,15-18,25-27,30-35H,7,14,19-24H2,1-6H3,(H,42,49)(H,43,51)(H,44,52)(H,45,48)(H,46,50)/t27-,30+,31-,32+,33-,34-,35+/m1/s1 3D Structure for NP0003989 (Phepropeptin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C41H58N6O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 730.9510 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 730.44178 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3S,6R,9S,12S,15R,20aR)-3,15-dibenzyl-9-[(2R)-butan-2-yl]-6,12-bis(2-methylpropyl)-icosahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecane-1,4,7,10,13,16-hexone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3S,6R,9S,12S,15R,20aR)-3,15-dibenzyl-9-[(2R)-butan-2-yl]-6,12-bis(2-methylpropyl)-tetradecahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecane-1,4,7,10,13,16-hexone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC(C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C41H58N6O6/c1-7-27(6)35-40(52)44-30(21-25(2)3)36(48)45-33(24-29-17-12-9-13-18-29)41(53)47-20-14-19-34(47)39(51)43-32(23-28-15-10-8-11-16-28)37(49)42-31(22-26(4)5)38(50)46-35/h8-13,15-18,25-27,30-35H,7,14,19-24H2,1-6H3,(H,42,49)(H,43,51)(H,44,52)(H,45,48)(H,46,50)/t27?,30-,31+,32-,33+,34+,35-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | RDFYNJULNCUNKD-SJZSTPBESA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Species Where Detected |
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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 | NPA018821 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78438532 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139588347 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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