Showing NP-Card for Apramide E (NP0003415)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:40:42 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:46:22 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003415 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Apramide E | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Apramide E is found in Lyngbya majuscula. It was first documented in 2000 (PMID: 10978206). Based on a literature review very few articles have been published on N-[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propan-2-yl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}ethyl]-N-methyloct-7-ynamide. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003415 (Apramide E)Mrv1652307012117093D 150153 0 0 0 0 999 V2000 14.3715 2.2686 -2.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5322 1.8580 -1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7028 1.3513 0.2329 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4303 -0.1254 0.2192 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0054 -0.3629 -0.2942 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9781 0.2683 0.5495 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5813 0.0543 0.0286 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1094 -1.3191 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9924 -2.2102 -0.3345 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7968 -1.7267 0.2169 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5308 -3.1790 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7052 -0.8885 0.5835 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9273 -0.2118 1.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3377 0.0074 -0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1513 0.1617 -1.5132 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1437 0.7543 -0.6558 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9445 1.6225 -1.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0903 0.6049 0.3563 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9774 -0.1037 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0634 -0.0136 -1.6656 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9360 -0.8081 0.1805 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7048 -1.0208 1.6147 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2103 -2.4645 1.6956 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0963 -2.9512 0.2627 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8822 -1.5713 -0.4323 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5112 -1.1446 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 -2.0244 0.1886 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 0.1479 -0.4778 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8893 1.1156 -1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3914 0.3592 -0.1194 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2297 1.1152 -1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 2.3093 -1.3451 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4601 0.9105 -1.6271 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9045 2.1223 -2.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3984 -0.1539 -1.7277 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0291 -0.6974 -0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2002 -1.1229 0.3708 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4140 -0.8287 -0.2153 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6422 -1.5060 1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4645 -0.3746 -1.0043 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3293 -1.4519 -1.6313 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9977 -2.3690 -0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4311 -3.6102 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0322 -4.5119 0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2482 -4.2315 1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8624 -5.1328 1.8830 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3336 -6.3815 2.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8162 -3.0124 0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2123 -2.1040 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2966 0.7533 -0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3264 0.9574 -1.2697 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1296 1.5965 0.5789 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0954 1.5686 1.5752 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0936 3.0081 2.1055 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5825 3.3292 2.1165 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0253 2.6925 0.8576 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.9208 3.7597 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8495 5.0756 -0.0378 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7620 5.8624 -1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7462 5.2907 -2.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8603 3.6308 -1.9195 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8793 -1.2752 -2.6530 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8686 -2.3932 -2.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5721 -1.8522 -2.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3124 1.1158 1.2275 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6084 2.4069 1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6654 1.1904 1.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7115 1.9801 0.7806 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9466 2.7233 1.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7364 2.0267 1.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2340 2.6313 -3.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0672 1.8507 0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7701 1.5359 0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4996 -0.5499 1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1474 -0.6327 -0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9069 0.0865 -1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9562 -1.4532 -0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0381 -0.0539 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1852 1.3697 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6364 0.4968 -1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8975 0.7791 0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8969 -3.4004 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4668 -3.7588 0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9307 -3.5070 0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8093 -1.5941 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9737 0.8792 1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1658 -0.4714 2.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8968 -0.5607 2.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9725 2.1260 -1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7953 2.3323 -1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9717 1.0120 -2.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4356 -0.0794 1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8674 -0.3681 1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6075 -0.8787 2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1949 -2.5013 2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9057 -3.1070 2.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0337 -3.3800 -0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2204 -3.5500 0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1764 -1.7558 -1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5434 0.5576 -1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5722 1.5144 -0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3428 1.8044 -1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7514 -0.6388 0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4044 1.7472 -3.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6370 2.6178 -1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0468 2.7335 -2.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2949 0.1958 -2.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2672 -2.5453 1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6803 -1.5112 1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9408 -0.9972 1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9872 0.1019 -1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6762 -1.9806 -2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0581 -0.8848 -2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4763 -3.8350 -0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5938 -5.4770 0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5909 -6.2964 3.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8429 -6.9155 1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1343 -7.0451 2.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7726 -2.7790 1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7159 -1.1690 -0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0976 1.3552 1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3325 0.8750 2.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7237 3.0928 3.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5869 3.6862 1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1151 2.9187 2.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7141 4.4472 2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0909 2.3656 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6980 6.9688 -0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6774 5.8251 -3.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7510 -0.8553 -3.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4287 -2.5715 -1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3623 -3.3801 -2.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6192 -2.2656 -3.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7090 -1.2165 -2.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4291 -2.7759 -2.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6482 -2.2537 -1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 0.4063 1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3483 2.3796 1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2956 2.8364 0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2032 3.2156 1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8792 0.2343 2.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5599 1.9506 2.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4620 1.5548 1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2259 2.5738 -0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6818 3.8020 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7790 2.6326 0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1867 2.3716 2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8524 3.0697 2.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7016 1.8376 1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1148 1.3598 2.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 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 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 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 2 0 0 0 0 36 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 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 45 48 1 0 0 0 0 48 49 2 0 0 0 0 40 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 35 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 30 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 18 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 25 21 1 0 0 0 0 49 42 1 0 0 0 0 56 52 1 0 0 0 0 61 57 1 0 0 0 0 1 71 1 0 0 0 0 3 72 1 0 0 0 0 3 73 1 0 0 0 0 4 74 1 0 0 0 0 4 75 1 0 0 0 0 5 76 1 0 0 0 0 5 77 1 0 0 0 0 6 78 1 0 0 0 0 6 79 1 0 0 0 0 7 80 1 0 0 0 0 7 81 1 0 0 0 0 11 82 1 0 0 0 0 11 83 1 0 0 0 0 11 84 1 0 0 0 0 12 85 1 1 0 0 0 13 86 1 0 0 0 0 13 87 1 0 0 0 0 13 88 1 0 0 0 0 17 89 1 0 0 0 0 17 90 1 0 0 0 0 17 91 1 0 0 0 0 18 92 1 1 0 0 0 22 93 1 0 0 0 0 22 94 1 0 0 0 0 23 95 1 0 0 0 0 23 96 1 0 0 0 0 24 97 1 0 0 0 0 24 98 1 0 0 0 0 25 99 1 6 0 0 0 29100 1 0 0 0 0 29101 1 0 0 0 0 29102 1 0 0 0 0 30103 1 1 0 0 0 34104 1 0 0 0 0 34105 1 0 0 0 0 34106 1 0 0 0 0 35107 1 6 0 0 0 39108 1 0 0 0 0 39109 1 0 0 0 0 39110 1 0 0 0 0 40111 1 6 0 0 0 41112 1 0 0 0 0 41113 1 0 0 0 0 43114 1 0 0 0 0 44115 1 0 0 0 0 47116 1 0 0 0 0 47117 1 0 0 0 0 47118 1 0 0 0 0 48119 1 0 0 0 0 49120 1 0 0 0 0 53121 1 0 0 0 0 53122 1 0 0 0 0 54123 1 0 0 0 0 54124 1 0 0 0 0 55125 1 0 0 0 0 55126 1 0 0 0 0 56127 1 1 0 0 0 59128 1 0 0 0 0 60129 1 0 0 0 0 62130 1 6 0 0 0 63131 1 0 0 0 0 63132 1 0 0 0 0 63133 1 0 0 0 0 64134 1 0 0 0 0 64135 1 0 0 0 0 64136 1 0 0 0 0 65137 1 1 0 0 0 66138 1 0 0 0 0 66139 1 0 0 0 0 66140 1 0 0 0 0 67141 1 0 0 0 0 67142 1 0 0 0 0 67143 1 0 0 0 0 68144 1 6 0 0 0 69145 1 0 0 0 0 69146 1 0 0 0 0 69147 1 0 0 0 0 70148 1 0 0 0 0 70149 1 0 0 0 0 70150 1 0 0 0 0 M END 3D MOL for NP0003415 (Apramide E)RDKit 3D 150153 0 0 0 0 0 0 0 0999 V2000 14.3715 2.2686 -2.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5322 1.8580 -1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7028 1.3513 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4303 -0.1254 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0054 -0.3629 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9781 0.2683 0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5813 0.0543 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1094 -1.3191 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9924 -2.2102 -0.3345 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7968 -1.7267 0.2169 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5308 -3.1790 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7052 -0.8885 0.5835 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9273 -0.2118 1.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3377 0.0074 -0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1513 0.1617 -1.5132 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1437 0.7543 -0.6558 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9445 1.6225 -1.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0903 0.6049 0.3563 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9774 -0.1037 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0634 -0.0136 -1.6656 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9360 -0.8081 0.1805 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7048 -1.0208 1.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2103 -2.4645 1.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -2.9512 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8822 -1.5713 -0.4323 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5112 -1.1446 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 -2.0244 0.1886 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 0.1479 -0.4778 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8893 1.1156 -1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3914 0.3592 -0.1194 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2297 1.1152 -1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 2.3093 -1.3451 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4601 0.9105 -1.6271 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9045 2.1223 -2.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3984 -0.1539 -1.7277 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0291 -0.6974 -0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2002 -1.1229 0.3708 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4140 -0.8287 -0.2153 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6422 -1.5060 1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4645 -0.3746 -1.0043 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3293 -1.4519 -1.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9977 -2.3690 -0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4311 -3.6102 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0322 -4.5119 0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2482 -4.2315 1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8624 -5.1328 1.8830 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3336 -6.3815 2.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8162 -3.0124 0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2123 -2.1040 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2966 0.7533 -0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3264 0.9574 -1.2697 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1296 1.5965 0.5789 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0954 1.5686 1.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0936 3.0081 2.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5825 3.3292 2.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0253 2.6925 0.8576 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.9208 3.7597 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8495 5.0756 -0.0378 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7620 5.8624 -1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7462 5.2907 -2.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8603 3.6308 -1.9195 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8793 -1.2752 -2.6530 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8686 -2.3932 -2.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5721 -1.8522 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1 0 7 80 1 0 7 81 1 0 11 82 1 0 11 83 1 0 11 84 1 0 12 85 1 1 13 86 1 0 13 87 1 0 13 88 1 0 17 89 1 0 17 90 1 0 17 91 1 0 18 92 1 1 22 93 1 0 22 94 1 0 23 95 1 0 23 96 1 0 24 97 1 0 24 98 1 0 25 99 1 6 29100 1 0 29101 1 0 29102 1 0 30103 1 1 34104 1 0 34105 1 0 34106 1 0 35107 1 6 39108 1 0 39109 1 0 39110 1 0 40111 1 6 41112 1 0 41113 1 0 43114 1 0 44115 1 0 47116 1 0 47117 1 0 47118 1 0 48119 1 0 49120 1 0 53121 1 0 53122 1 0 54123 1 0 54124 1 0 55125 1 0 55126 1 0 56127 1 1 59128 1 0 60129 1 0 62130 1 6 63131 1 0 63132 1 0 63133 1 0 64134 1 0 64135 1 0 64136 1 0 65137 1 1 66138 1 0 66139 1 0 66140 1 0 67141 1 0 67142 1 0 67143 1 0 68144 1 6 69145 1 0 69146 1 0 69147 1 0 70148 1 0 70149 1 0 70150 1 0 M END 3D SDF for NP0003415 (Apramide E)Mrv1652307012117093D 150153 0 0 0 0 999 V2000 14.3715 2.2686 -2.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5322 1.8580 -1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7028 1.3513 0.2329 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4303 -0.1254 0.2192 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0054 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0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 35 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 30 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 18 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 25 21 1 0 0 0 0 49 42 1 0 0 0 0 56 52 1 0 0 0 0 61 57 1 0 0 0 0 1 71 1 0 0 0 0 3 72 1 0 0 0 0 3 73 1 0 0 0 0 4 74 1 0 0 0 0 4 75 1 0 0 0 0 5 76 1 0 0 0 0 5 77 1 0 0 0 0 6 78 1 0 0 0 0 6 79 1 0 0 0 0 7 80 1 0 0 0 0 7 81 1 0 0 0 0 11 82 1 0 0 0 0 11 83 1 0 0 0 0 11 84 1 0 0 0 0 12 85 1 1 0 0 0 13 86 1 0 0 0 0 13 87 1 0 0 0 0 13 88 1 0 0 0 0 17 89 1 0 0 0 0 17 90 1 0 0 0 0 17 91 1 0 0 0 0 18 92 1 1 0 0 0 22 93 1 0 0 0 0 22 94 1 0 0 0 0 23 95 1 0 0 0 0 23 96 1 0 0 0 0 24 97 1 0 0 0 0 24 98 1 0 0 0 0 25 99 1 6 0 0 0 29100 1 0 0 0 0 29101 1 0 0 0 0 29102 1 0 0 0 0 30103 1 1 0 0 0 34104 1 0 0 0 0 34105 1 0 0 0 0 34106 1 0 0 0 0 35107 1 6 0 0 0 39108 1 0 0 0 0 39109 1 0 0 0 0 39110 1 0 0 0 0 40111 1 6 0 0 0 41112 1 0 0 0 0 41113 1 0 0 0 0 43114 1 0 0 0 0 44115 1 0 0 0 0 47116 1 0 0 0 0 47117 1 0 0 0 0 47118 1 0 0 0 0 48119 1 0 0 0 0 49120 1 0 0 0 0 53121 1 0 0 0 0 53122 1 0 0 0 0 54123 1 0 0 0 0 54124 1 0 0 0 0 55125 1 0 0 0 0 55126 1 0 0 0 0 56127 1 1 0 0 0 59128 1 0 0 0 0 60129 1 0 0 0 0 62130 1 6 0 0 0 63131 1 0 0 0 0 63132 1 0 0 0 0 63133 1 0 0 0 0 64134 1 0 0 0 0 64135 1 0 0 0 0 64136 1 0 0 0 0 65137 1 1 0 0 0 66138 1 0 0 0 0 66139 1 0 0 0 0 66140 1 0 0 0 0 67141 1 0 0 0 0 67142 1 0 0 0 0 67143 1 0 0 0 0 68144 1 6 0 0 0 69145 1 0 0 0 0 69146 1 0 0 0 0 69147 1 0 0 0 0 70148 1 0 0 0 0 70149 1 0 0 0 0 70150 1 0 0 0 0 M END > <DATABASE_ID> NP0003415 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C#CC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C1=NC([H])=C([H])S1)C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C53H80N8O8S/c1-15-16-17-18-19-24-43(62)55(9)37(8)48(63)57(11)46(36(6)7)53(68)61-31-21-23-41(61)49(64)58(12)45(35(4)5)52(67)59(13)44(34(2)3)51(66)56(10)42(33-38-25-27-39(69-14)28-26-38)50(65)60-30-20-22-40(60)47-54-29-32-70-47/h1,25-29,32,34-37,40-42,44-46H,16-24,30-31,33H2,2-14H3/t37-,40-,41-,42-,44-,45-,46-/m0/s1 > <INCHI_KEY> VYJAWGAQNOLQQQ-LVUAGUMRSA-N > <FORMULA> C53H80N8O8S > <MOLECULAR_WEIGHT> 989.33 > <EXACT_MASS> 988.581982742 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 150 > <JCHEM_AVERAGE_POLARIZABILITY> 111.36734104553628 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> N-[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propan-2-yl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}ethyl]-N-methyloct-7-ynamide > <ALOGPS_LOGP> 5.04 > <JCHEM_LOGP> 4.940547003666666 > <ALOGPS_LOGS> -5.43 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> 2.1182190201970688 > <JCHEM_POLAR_SURFACE_AREA> 164.29000000000002 > <JCHEM_REFRACTIVITY> 270.8130999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 23 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.69e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> N-[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propan-2-yl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}ethyl]-N-methyloct-7-ynamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003415 (Apramide E)RDKit 3D 150153 0 0 0 0 0 0 0 0999 V2000 14.3715 2.2686 -2.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5322 1.8580 -1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7028 1.3513 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4303 -0.1254 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0054 -0.3629 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9781 0.2683 0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5813 0.0543 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1094 -1.3191 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9924 -2.2102 -0.3345 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7968 -1.7267 0.2169 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5308 -3.1790 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7052 -0.8885 0.5835 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9273 -0.2118 1.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3377 0.0074 -0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1513 0.1617 -1.5132 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1437 0.7543 -0.6558 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9445 1.6225 -1.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0903 0.6049 0.3563 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9774 -0.1037 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0634 -0.0136 -1.6656 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9360 -0.8081 0.1805 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7048 -1.0208 1.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2103 -2.4645 1.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -2.9512 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8822 -1.5713 -0.4323 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5112 -1.1446 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 -2.0244 0.1886 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 0.1479 -0.4778 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8893 1.1156 -1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3914 0.3592 -0.1194 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2297 1.1152 -1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 2.3093 -1.3451 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4601 0.9105 -1.6271 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9045 2.1223 -2.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3984 -0.1539 -1.7277 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0291 -0.6974 -0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2002 -1.1229 0.3708 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4140 -0.8287 -0.2153 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6422 -1.5060 1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4645 -0.3746 -1.0043 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3293 -1.4519 -1.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9977 -2.3690 -0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4311 -3.6102 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0322 -4.5119 0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2482 -4.2315 1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8624 -5.1328 1.8830 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3336 -6.3815 2.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8162 -3.0124 0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2123 -2.1040 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2966 0.7533 -0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3264 0.9574 -1.2697 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1296 1.5965 0.5789 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0954 1.5686 1.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0936 3.0081 2.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5825 3.3292 2.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0253 2.6925 0.8576 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.9208 3.7597 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8495 5.0756 -0.0378 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7620 5.8624 -1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7462 5.2907 -2.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8603 3.6308 -1.9195 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8793 -1.2752 -2.6530 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8686 -2.3932 -2.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5721 -1.8522 -2.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3124 1.1158 1.2275 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6084 2.4069 1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6654 1.1904 1.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7115 1.9801 0.7806 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9466 2.7233 1.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7364 2.0267 1.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2340 2.6313 -3.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0672 1.8507 0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7701 1.5359 0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4996 -0.5499 1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1474 -0.6327 -0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9069 0.0865 -1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9562 -1.4532 -0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0381 -0.0539 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1852 1.3697 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6364 0.4968 -1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8975 0.7791 0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8969 -3.4004 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4668 -3.7588 0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9307 -3.5070 0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8093 -1.5941 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9737 0.8792 1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1658 -0.4714 2.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8968 -0.5607 2.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9725 2.1260 -1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7953 2.3323 -1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9717 1.0120 -2.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4356 -0.0794 1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8674 -0.3681 1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6075 -0.8787 2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1949 -2.5013 2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9057 -3.1070 2.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0337 -3.3800 -0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2204 -3.5500 0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1764 -1.7558 -1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5434 0.5576 -1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5722 1.5144 -0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3428 1.8044 -1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7514 -0.6388 0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4044 1.7472 -3.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6370 2.6178 -1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0468 2.7335 -2.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2949 0.1958 -2.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2672 -2.5453 1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6803 -1.5112 1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9408 -0.9972 1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9872 0.1019 -1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6762 -1.9806 -2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0581 -0.8848 -2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4763 -3.8350 -0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5938 -5.4770 0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5909 -6.2964 3.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8429 -6.9155 1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1343 -7.0451 2.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7726 -2.7790 1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7159 -1.1690 -0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0976 1.3552 1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3325 0.8750 2.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7237 3.0928 3.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5869 3.6862 1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1151 2.9187 2.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7141 4.4472 2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0909 2.3656 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6980 6.9688 -0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6774 5.8251 -3.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7510 -0.8553 -3.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4287 -2.5715 -1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3623 -3.3801 -2.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6192 -2.2656 -3.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7090 -1.2165 -2.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4291 -2.7759 -2.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6482 -2.2537 -1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 0.4063 1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3483 2.3796 1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2956 2.8364 0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2032 3.2156 1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8792 0.2343 2.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5599 1.9506 2.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4620 1.5548 1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2259 2.5738 -0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6818 3.8020 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7790 2.6326 0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1867 2.3716 2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8524 3.0697 2.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7016 1.8376 1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1148 1.3598 2.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 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 2 0 8 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 19 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 2 0 26 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 1 0 45 48 1 0 48 49 2 0 40 50 1 0 50 51 2 0 50 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 2 0 58 59 1 0 59 60 2 0 60 61 1 0 35 62 1 0 62 63 1 0 62 64 1 0 30 65 1 0 65 66 1 0 65 67 1 0 18 68 1 0 68 69 1 0 68 70 1 0 25 21 1 0 49 42 1 0 56 52 1 0 61 57 1 0 1 71 1 0 3 72 1 0 3 73 1 0 4 74 1 0 4 75 1 0 5 76 1 0 5 77 1 0 6 78 1 0 6 79 1 0 7 80 1 0 7 81 1 0 11 82 1 0 11 83 1 0 11 84 1 0 12 85 1 1 13 86 1 0 13 87 1 0 13 88 1 0 17 89 1 0 17 90 1 0 17 91 1 0 18 92 1 1 22 93 1 0 22 94 1 0 23 95 1 0 23 96 1 0 24 97 1 0 24 98 1 0 25 99 1 6 29100 1 0 29101 1 0 29102 1 0 30103 1 1 34104 1 0 34105 1 0 34106 1 0 35107 1 6 39108 1 0 39109 1 0 39110 1 0 40111 1 6 41112 1 0 41113 1 0 43114 1 0 44115 1 0 47116 1 0 47117 1 0 47118 1 0 48119 1 0 49120 1 0 53121 1 0 53122 1 0 54123 1 0 54124 1 0 55125 1 0 55126 1 0 56127 1 1 59128 1 0 60129 1 0 62130 1 6 63131 1 0 63132 1 0 63133 1 0 64134 1 0 64135 1 0 64136 1 0 65137 1 1 66138 1 0 66139 1 0 66140 1 0 67141 1 0 67142 1 0 67143 1 0 68144 1 6 69145 1 0 69146 1 0 69147 1 0 70148 1 0 70149 1 0 70150 1 0 M END PDB for NP0003415 (Apramide E)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 14.371 2.269 -2.278 0.00 0.00 C+0 HETATM 2 C UNK 0 14.532 1.858 -1.148 0.00 0.00 C+0 HETATM 3 C UNK 0 14.703 1.351 0.233 0.00 0.00 C+0 HETATM 4 C UNK 0 14.430 -0.125 0.219 0.00 0.00 C+0 HETATM 5 C UNK 0 13.005 -0.363 -0.294 0.00 0.00 C+0 HETATM 6 C UNK 0 11.978 0.268 0.550 0.00 0.00 C+0 HETATM 7 C UNK 0 10.581 0.054 0.029 0.00 0.00 C+0 HETATM 8 C UNK 0 10.109 -1.319 -0.029 0.00 0.00 C+0 HETATM 9 O UNK 0 10.992 -2.210 -0.335 0.00 0.00 O+0 HETATM 10 N UNK 0 8.797 -1.727 0.217 0.00 0.00 N+0 HETATM 11 C UNK 0 8.531 -3.179 0.088 0.00 0.00 C+0 HETATM 12 C UNK 0 7.705 -0.889 0.584 0.00 0.00 C+0 HETATM 13 C UNK 0 7.927 -0.212 1.911 0.00 0.00 C+0 HETATM 14 C UNK 0 7.338 0.007 -0.526 0.00 0.00 C+0 HETATM 15 O UNK 0 8.151 0.162 -1.513 0.00 0.00 O+0 HETATM 16 N UNK 0 6.144 0.754 -0.656 0.00 0.00 N+0 HETATM 17 C UNK 0 5.944 1.623 -1.793 0.00 0.00 C+0 HETATM 18 C UNK 0 5.090 0.605 0.356 0.00 0.00 C+0 HETATM 19 C UNK 0 3.977 -0.104 -0.391 0.00 0.00 C+0 HETATM 20 O UNK 0 4.063 -0.014 -1.666 0.00 0.00 O+0 HETATM 21 N UNK 0 2.936 -0.808 0.181 0.00 0.00 N+0 HETATM 22 C UNK 0 2.705 -1.021 1.615 0.00 0.00 C+0 HETATM 23 C UNK 0 2.210 -2.465 1.696 0.00 0.00 C+0 HETATM 24 C UNK 0 2.096 -2.951 0.263 0.00 0.00 C+0 HETATM 25 C UNK 0 1.882 -1.571 -0.432 0.00 0.00 C+0 HETATM 26 C UNK 0 0.511 -1.145 -0.239 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.317 -2.024 0.189 0.00 0.00 O+0 HETATM 28 N UNK 0 0.002 0.148 -0.478 0.00 0.00 N+0 HETATM 29 C UNK 0 0.889 1.116 -1.055 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.391 0.359 -0.119 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.230 1.115 -1.009 0.00 0.00 C+0 HETATM 32 O UNK 0 -1.740 2.309 -1.345 0.00 0.00 O+0 HETATM 33 N UNK 0 -3.460 0.911 -1.627 0.00 0.00 N+0 HETATM 34 C UNK 0 -3.905 2.122 -2.437 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.398 -0.154 -1.728 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.029 -0.697 -0.533 0.00 0.00 C+0 HETATM 37 O UNK 0 -4.200 -1.123 0.371 0.00 0.00 O+0 HETATM 38 N UNK 0 -6.414 -0.829 -0.215 0.00 0.00 N+0 HETATM 39 C UNK 0 -6.642 -1.506 1.094 0.00 0.00 C+0 HETATM 40 C UNK 0 -7.465 -0.375 -1.004 0.00 0.00 C+0 HETATM 41 C UNK 0 -8.329 -1.452 -1.631 0.00 0.00 C+0 HETATM 42 C UNK 0 -8.998 -2.369 -0.724 0.00 0.00 C+0 HETATM 43 C UNK 0 -8.431 -3.610 -0.418 0.00 0.00 C+0 HETATM 44 C UNK 0 -9.032 -4.512 0.428 0.00 0.00 C+0 HETATM 45 C UNK 0 -10.248 -4.231 1.029 0.00 0.00 C+0 HETATM 46 O UNK 0 -10.862 -5.133 1.883 0.00 0.00 O+0 HETATM 47 C UNK 0 -10.334 -6.381 2.216 0.00 0.00 C+0 HETATM 48 C UNK 0 -10.816 -3.012 0.736 0.00 0.00 C+0 HETATM 49 C UNK 0 -10.212 -2.104 -0.115 0.00 0.00 C+0 HETATM 50 C UNK 0 -8.297 0.753 -0.523 0.00 0.00 C+0 HETATM 51 O UNK 0 -9.326 0.957 -1.270 0.00 0.00 O+0 HETATM 52 N UNK 0 -8.130 1.597 0.579 0.00 0.00 N+0 HETATM 53 C UNK 0 -7.095 1.569 1.575 0.00 0.00 C+0 HETATM 54 C UNK 0 -7.094 3.008 2.106 0.00 0.00 C+0 HETATM 55 C UNK 0 -8.582 3.329 2.116 0.00 0.00 C+0 HETATM 56 C UNK 0 -9.025 2.692 0.858 0.00 0.00 C+0 HETATM 57 C UNK 0 -8.921 3.760 -0.221 0.00 0.00 C+0 HETATM 58 N UNK 0 -8.850 5.076 -0.038 0.00 0.00 N+0 HETATM 59 C UNK 0 -8.762 5.862 -1.056 0.00 0.00 C+0 HETATM 60 C UNK 0 -8.746 5.291 -2.305 0.00 0.00 C+0 HETATM 61 S UNK 0 -8.860 3.631 -1.920 0.00 0.00 S+0 HETATM 62 C UNK 0 -3.879 -1.275 -2.653 0.00 0.00 C+0 HETATM 63 C UNK 0 -4.869 -2.393 -2.756 0.00 0.00 C+0 HETATM 64 C UNK 0 -2.572 -1.852 -2.240 0.00 0.00 C+0 HETATM 65 C UNK 0 -1.312 1.116 1.228 0.00 0.00 C+0 HETATM 66 C UNK 0 -0.608 2.407 1.207 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.665 1.190 1.905 0.00 0.00 C+0 HETATM 68 C UNK 0 4.712 1.980 0.781 0.00 0.00 C+0 HETATM 69 C UNK 0 5.947 2.723 1.325 0.00 0.00 C+0 HETATM 70 C UNK 0 3.736 2.027 1.956 0.00 0.00 C+0 HETATM 71 H UNK 0 14.234 2.631 -3.273 0.00 0.00 H+0 HETATM 72 H UNK 0 14.067 1.851 0.961 0.00 0.00 H+0 HETATM 73 H UNK 0 15.770 1.536 0.529 0.00 0.00 H+0 HETATM 74 H UNK 0 14.500 -0.550 1.238 0.00 0.00 H+0 HETATM 75 H UNK 0 15.147 -0.633 -0.482 0.00 0.00 H+0 HETATM 76 H UNK 0 12.907 0.087 -1.327 0.00 0.00 H+0 HETATM 77 H UNK 0 12.956 -1.453 -0.439 0.00 0.00 H+0 HETATM 78 H UNK 0 12.038 -0.054 1.634 0.00 0.00 H+0 HETATM 79 H UNK 0 12.185 1.370 0.594 0.00 0.00 H+0 HETATM 80 H UNK 0 10.636 0.497 -1.048 0.00 0.00 H+0 HETATM 81 H UNK 0 9.898 0.779 0.523 0.00 0.00 H+0 HETATM 82 H UNK 0 7.897 -3.400 -0.789 0.00 0.00 H+0 HETATM 83 H UNK 0 9.467 -3.759 0.120 0.00 0.00 H+0 HETATM 84 H UNK 0 7.931 -3.507 0.986 0.00 0.00 H+0 HETATM 85 H UNK 0 6.809 -1.594 0.769 0.00 0.00 H+0 HETATM 86 H UNK 0 7.974 0.879 1.837 0.00 0.00 H+0 HETATM 87 H UNK 0 7.166 -0.471 2.682 0.00 0.00 H+0 HETATM 88 H UNK 0 8.897 -0.561 2.381 0.00 0.00 H+0 HETATM 89 H UNK 0 4.973 2.126 -1.812 0.00 0.00 H+0 HETATM 90 H UNK 0 6.795 2.332 -1.901 0.00 0.00 H+0 HETATM 91 H UNK 0 5.972 1.012 -2.742 0.00 0.00 H+0 HETATM 92 H UNK 0 5.436 -0.079 1.131 0.00 0.00 H+0 HETATM 93 H UNK 0 1.867 -0.368 1.915 0.00 0.00 H+0 HETATM 94 H UNK 0 3.607 -0.879 2.212 0.00 0.00 H+0 HETATM 95 H UNK 0 1.195 -2.501 2.121 0.00 0.00 H+0 HETATM 96 H UNK 0 2.906 -3.107 2.263 0.00 0.00 H+0 HETATM 97 H UNK 0 3.034 -3.380 -0.112 0.00 0.00 H+0 HETATM 98 H UNK 0 1.220 -3.550 0.057 0.00 0.00 H+0 HETATM 99 H UNK 0 2.176 -1.756 -1.492 0.00 0.00 H+0 HETATM 100 H UNK 0 1.543 0.558 -1.797 0.00 0.00 H+0 HETATM 101 H UNK 0 1.572 1.514 -0.325 0.00 0.00 H+0 HETATM 102 H UNK 0 0.343 1.804 -1.696 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.751 -0.639 0.215 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.404 1.747 -3.340 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.637 2.618 -1.799 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.047 2.733 -2.702 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.295 0.196 -2.377 0.00 0.00 H+0 HETATM 108 H UNK 0 -6.267 -2.545 1.035 0.00 0.00 H+0 HETATM 109 H UNK 0 -7.680 -1.511 1.386 0.00 0.00 H+0 HETATM 110 H UNK 0 -5.941 -0.997 1.795 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.987 0.102 -1.944 0.00 0.00 H+0 HETATM 112 H UNK 0 -7.676 -1.981 -2.382 0.00 0.00 H+0 HETATM 113 H UNK 0 -9.058 -0.885 -2.289 0.00 0.00 H+0 HETATM 114 H UNK 0 -7.476 -3.835 -0.885 0.00 0.00 H+0 HETATM 115 H UNK 0 -8.594 -5.477 0.668 0.00 0.00 H+0 HETATM 116 H UNK 0 -9.591 -6.296 3.054 0.00 0.00 H+0 HETATM 117 H UNK 0 -9.843 -6.915 1.391 0.00 0.00 H+0 HETATM 118 H UNK 0 -11.134 -7.045 2.605 0.00 0.00 H+0 HETATM 119 H UNK 0 -11.773 -2.779 1.203 0.00 0.00 H+0 HETATM 120 H UNK 0 -10.716 -1.169 -0.300 0.00 0.00 H+0 HETATM 121 H UNK 0 -6.098 1.355 1.201 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.332 0.875 2.417 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.724 3.093 3.124 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.587 3.686 1.395 0.00 0.00 H+0 HETATM 125 H UNK 0 -9.115 2.919 2.974 0.00 0.00 H+0 HETATM 126 H UNK 0 -8.714 4.447 2.079 0.00 0.00 H+0 HETATM 127 H UNK 0 -10.091 2.366 0.872 0.00 0.00 H+0 HETATM 128 H UNK 0 -8.698 6.969 -0.942 0.00 0.00 H+0 HETATM 129 H UNK 0 -8.677 5.825 -3.270 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.751 -0.855 -3.688 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.429 -2.571 -1.821 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.362 -3.380 -2.975 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.619 -2.266 -3.564 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.709 -1.216 -2.467 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.429 -2.776 -2.894 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.648 -2.254 -1.233 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.704 0.406 1.874 0.00 0.00 H+0 HETATM 138 H UNK 0 0.348 2.380 1.829 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.296 2.836 0.257 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.203 3.216 1.760 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.879 0.234 2.378 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.560 1.951 2.704 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.462 1.555 1.235 0.00 0.00 H+0 HETATM 144 H UNK 0 4.226 2.574 -0.013 0.00 0.00 H+0 HETATM 145 H UNK 0 5.682 3.802 1.429 0.00 0.00 H+0 HETATM 146 H UNK 0 6.779 2.633 0.603 0.00 0.00 H+0 HETATM 147 H UNK 0 6.187 2.372 2.341 0.00 0.00 H+0 HETATM 148 H UNK 0 3.852 3.070 2.389 0.00 0.00 H+0 HETATM 149 H UNK 0 2.702 1.838 1.671 0.00 0.00 H+0 HETATM 150 H UNK 0 4.115 1.360 2.751 0.00 0.00 H+0 CONECT 1 2 71 CONECT 2 1 3 CONECT 3 2 4 72 73 CONECT 4 3 5 74 75 CONECT 5 4 6 76 77 CONECT 6 5 7 78 79 CONECT 7 6 8 80 81 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 12 CONECT 11 10 82 83 84 CONECT 12 10 13 14 85 CONECT 13 12 86 87 88 CONECT 14 12 15 16 CONECT 15 14 CONECT 16 14 17 18 CONECT 17 16 89 90 91 CONECT 18 16 19 68 92 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 25 CONECT 22 21 23 93 94 CONECT 23 22 24 95 96 CONECT 24 23 25 97 98 CONECT 25 24 26 21 99 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 30 CONECT 29 28 100 101 102 CONECT 30 28 31 65 103 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 35 CONECT 34 33 104 105 106 CONECT 35 33 36 62 107 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 40 CONECT 39 38 108 109 110 CONECT 40 38 41 50 111 CONECT 41 40 42 112 113 CONECT 42 41 43 49 CONECT 43 42 44 114 CONECT 44 43 45 115 CONECT 45 44 46 48 CONECT 46 45 47 CONECT 47 46 116 117 118 CONECT 48 45 49 119 CONECT 49 48 42 120 CONECT 50 40 51 52 CONECT 51 50 CONECT 52 50 53 56 CONECT 53 52 54 121 122 CONECT 54 53 55 123 124 CONECT 55 54 56 125 126 CONECT 56 55 57 52 127 CONECT 57 56 58 61 CONECT 58 57 59 CONECT 59 58 60 128 CONECT 60 59 61 129 CONECT 61 60 57 CONECT 62 35 63 64 130 CONECT 63 62 131 132 133 CONECT 64 62 134 135 136 CONECT 65 30 66 67 137 CONECT 66 65 138 139 140 CONECT 67 65 141 142 143 CONECT 68 18 69 70 144 CONECT 69 68 145 146 147 CONECT 70 68 148 149 150 CONECT 71 1 CONECT 72 3 CONECT 73 3 CONECT 74 4 CONECT 75 4 CONECT 76 5 CONECT 77 5 CONECT 78 6 CONECT 79 6 CONECT 80 7 CONECT 81 7 CONECT 82 11 CONECT 83 11 CONECT 84 11 CONECT 85 12 CONECT 86 13 CONECT 87 13 CONECT 88 13 CONECT 89 17 CONECT 90 17 CONECT 91 17 CONECT 92 18 CONECT 93 22 CONECT 94 22 CONECT 95 23 CONECT 96 23 CONECT 97 24 CONECT 98 24 CONECT 99 25 CONECT 100 29 CONECT 101 29 CONECT 102 29 CONECT 103 30 CONECT 104 34 CONECT 105 34 CONECT 106 34 CONECT 107 35 CONECT 108 39 CONECT 109 39 CONECT 110 39 CONECT 111 40 CONECT 112 41 CONECT 113 41 CONECT 114 43 CONECT 115 44 CONECT 116 47 CONECT 117 47 CONECT 118 47 CONECT 119 48 CONECT 120 49 CONECT 121 53 CONECT 122 53 CONECT 123 54 CONECT 124 54 CONECT 125 55 CONECT 126 55 CONECT 127 56 CONECT 128 59 CONECT 129 60 CONECT 130 62 CONECT 131 63 CONECT 132 63 CONECT 133 63 CONECT 134 64 CONECT 135 64 CONECT 136 64 CONECT 137 65 CONECT 138 66 CONECT 139 66 CONECT 140 66 CONECT 141 67 CONECT 142 67 CONECT 143 67 CONECT 144 68 CONECT 145 69 CONECT 146 69 CONECT 147 69 CONECT 148 70 CONECT 149 70 CONECT 150 70 MASTER 0 0 0 0 0 0 0 0 150 0 306 0 END SMILES for NP0003415 (Apramide E)[H]C#CC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C1=NC([H])=C([H])S1)C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0003415 (Apramide E)InChI=1S/C53H80N8O8S/c1-15-16-17-18-19-24-43(62)55(9)37(8)48(63)57(11)46(36(6)7)53(68)61-31-21-23-41(61)49(64)58(12)45(35(4)5)52(67)59(13)44(34(2)3)51(66)56(10)42(33-38-25-27-39(69-14)28-26-38)50(65)60-30-20-22-40(60)47-54-29-32-70-47/h1,25-29,32,34-37,40-42,44-46H,16-24,30-31,33H2,2-14H3/t37-,40-,41-,42-,44-,45-,46-/m0/s1 3D Structure for NP0003415 (Apramide E) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C53H80N8O8S | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 989.3300 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 988.58198 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | N-[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propan-2-yl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}ethyl]-N-methyloct-7-ynamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | N-[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propan-2-yl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}ethyl]-N-methyloct-7-ynamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC1=CC=C(C[C@H](N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)CCCCCC#C)C(=O)N2CCC[C@H]2C2=NC=CS2)C=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C53H80N8O8S/c1-15-16-17-18-19-24-43(62)55(9)37(8)48(63)57(11)46(36(6)7)53(68)61-31-21-23-41(61)49(64)58(12)45(35(4)5)52(67)59(13)44(34(2)3)51(66)56(10)42(33-38-25-27-39(69-14)28-26-38)50(65)60-30-20-22-40(60)47-54-29-32-70-47/h1,25-29,32,34-37,40-42,44-46H,16-24,30-31,33H2,2-14H3/t37-,40-,41-,42-,44-,45-,46-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VYJAWGAQNOLQQQ-LVUAGUMRSA-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 | NPA011666 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8971346 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10796039 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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