Showing NP-Card for Trungapeptin A (NP0006650)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 03:36:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:55:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0006650 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Trungapeptin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Trungapeptin A is found in Lyngbya majuscula. It was first documented in 2006 (PMID: 17125217). Based on a literature review very few articles have been published on (3S,6R,7S,10S,13S,16S,21aS)-16-benzyl-3-[(2S)-butan-2-yl]-1,8-dihydroxy-7,12-dimethyl-6-(pent-4-yn-1-yl)-10,13-bis(propan-2-yl)-3H,4H,6H,7H,10H,11H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-4,11,14,17-tetrone. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0006650 (Trungapeptin A)Mrv1652307012119063D 110112 0 0 0 0 999 V2000 -8.2408 -0.2365 3.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1708 -0.4697 2.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8333 -0.7663 2.3032 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3193 0.5020 1.7784 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0085 0.6141 1.1094 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7277 -0.1078 -0.1492 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4363 0.1957 -0.6596 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9763 1.0921 -1.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5181 0.8248 -2.6682 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9546 2.5660 -1.2043 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9332 3.3530 -2.0440 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3608 2.9650 -1.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8536 4.7906 -1.4948 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7902 5.6968 -2.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6344 3.1009 -1.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5963 2.7135 -1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5862 2.4130 -1.8186 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9107 2.6026 0.4014 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0378 3.5002 1.2558 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0023 4.2300 2.1763 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1851 4.4028 1.2099 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2664 3.0783 0.6543 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3618 2.2610 0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3645 2.7097 -0.3211 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3977 0.8223 0.7182 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4246 0.7000 1.8115 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7880 1.1203 1.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6580 0.2195 0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9366 0.5512 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4156 1.8198 0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5586 2.7489 1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2640 2.3983 1.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6319 0.0633 -0.4177 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7817 -0.7434 -1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5605 -0.4742 -2.3416 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0779 -1.9509 -0.5578 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9201 -2.5858 0.5049 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3557 -3.7994 1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3405 -2.8794 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6158 -2.8398 -1.5943 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6442 -3.4735 -2.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2641 -3.1506 -1.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1091 -3.1508 -3.0816 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7591 -3.4836 -0.8140 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5844 -4.9962 -0.5505 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5293 -5.4938 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8752 -5.8014 -1.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0712 -3.2429 -1.3574 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9764 -2.2036 -1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2801 -1.5699 -2.3221 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7035 -1.6429 -0.0647 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3175 -2.1983 1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1745 -0.0156 3.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1888 -1.2272 3.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0708 -1.5000 1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4597 1.3562 2.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0927 0.8406 0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 1.7279 0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1474 0.5442 1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5565 0.1118 -0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1020 2.7837 -0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6244 3.3916 -3.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5925 1.9535 -2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9920 3.6718 -2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7380 3.1192 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8235 5.1505 -1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2573 4.7240 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4049 6.7433 -2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8677 5.4625 -3.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8163 5.7143 -1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6275 3.8188 -2.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7841 1.5576 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 4.2927 0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7364 2.9589 1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3281 3.5556 2.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6573 5.2143 2.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0845 4.7415 1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8795 5.1613 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4346 0.4915 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0708 1.4086 2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4989 -0.2806 2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3155 -0.7935 0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5767 -0.1862 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4287 2.0966 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9271 3.7477 1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6492 3.1493 2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1872 -1.5067 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0294 -1.8232 1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6161 -4.7201 0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9295 -3.9547 2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3010 -3.7670 1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7003 -2.0575 -0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 -2.8943 0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4509 -3.8920 -0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2165 -3.6509 -3.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5647 -2.8865 -2.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9008 -4.4890 -2.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5061 -2.9681 0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 -5.2600 -0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2449 -5.1880 1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5503 -5.0806 0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6285 -6.5920 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9464 -6.0445 -1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3796 -6.8062 -1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3992 -5.4040 -2.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3711 -4.0760 -2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7752 -2.0181 -0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0333 -1.4481 2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4361 -2.8469 1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0964 -2.9074 1.6542 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 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 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 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 25 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 36 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 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 44 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 51 6 1 0 0 0 0 22 18 1 0 0 0 0 32 27 1 0 0 0 0 1 53 1 0 0 0 0 3 54 1 0 0 0 0 3 55 1 0 0 0 0 4 56 1 0 0 0 0 4 57 1 0 0 0 0 5 58 1 0 0 0 0 5 59 1 0 0 0 0 6 60 1 6 0 0 0 10 61 1 1 0 0 0 11 62 1 6 0 0 0 12 63 1 0 0 0 0 12 64 1 0 0 0 0 12 65 1 0 0 0 0 13 66 1 0 0 0 0 13 67 1 0 0 0 0 14 68 1 0 0 0 0 14 69 1 0 0 0 0 14 70 1 0 0 0 0 15 71 1 0 0 0 0 18 72 1 1 0 0 0 19 73 1 0 0 0 0 19 74 1 0 0 0 0 20 75 1 0 0 0 0 20 76 1 0 0 0 0 21 77 1 0 0 0 0 21 78 1 0 0 0 0 25 79 1 1 0 0 0 26 80 1 0 0 0 0 26 81 1 0 0 0 0 28 82 1 0 0 0 0 29 83 1 0 0 0 0 30 84 1 0 0 0 0 31 85 1 0 0 0 0 32 86 1 0 0 0 0 36 87 1 1 0 0 0 37 88 1 1 0 0 0 38 89 1 0 0 0 0 38 90 1 0 0 0 0 38 91 1 0 0 0 0 39 92 1 0 0 0 0 39 93 1 0 0 0 0 39 94 1 0 0 0 0 41 95 1 0 0 0 0 41 96 1 0 0 0 0 41 97 1 0 0 0 0 44 98 1 1 0 0 0 45 99 1 1 0 0 0 46100 1 0 0 0 0 46101 1 0 0 0 0 46102 1 0 0 0 0 47103 1 0 0 0 0 47104 1 0 0 0 0 47105 1 0 0 0 0 48106 1 0 0 0 0 51107 1 6 0 0 0 52108 1 0 0 0 0 52109 1 0 0 0 0 52110 1 0 0 0 0 M END 3D MOL for NP0006650 (Trungapeptin A)RDKit 3D 110112 0 0 0 0 0 0 0 0999 V2000 -8.2408 -0.2365 3.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1708 -0.4697 2.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8333 -0.7663 2.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3193 0.5020 1.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0085 0.6141 1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7277 -0.1078 -0.1492 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4363 0.1957 -0.6596 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9763 1.0921 -1.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5181 0.8248 -2.6682 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9546 2.5660 -1.2043 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9332 3.3530 -2.0440 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3608 2.9650 -1.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8536 4.7906 -1.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7902 5.6968 -2.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6344 3.1009 -1.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5963 2.7135 -1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5862 2.4130 -1.8186 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9107 2.6026 0.4014 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0378 3.5002 1.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0023 4.2300 2.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1851 4.4028 1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2664 3.0783 0.6543 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3618 2.2610 0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3645 2.7097 -0.3211 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3977 0.8223 0.7182 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4246 0.7000 1.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7880 1.1203 1.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6580 0.2195 0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9366 0.5512 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4156 1.8198 0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5586 2.7489 1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2640 2.3983 1.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6319 0.0633 -0.4177 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7817 -0.7434 -1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5605 -0.4742 -2.3416 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0779 -1.9509 -0.5578 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9201 -2.5858 0.5049 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3557 -3.7994 1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3405 -2.8794 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6158 -2.8398 -1.5943 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6442 -3.4735 -2.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2641 -3.1506 -1.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1091 -3.1508 -3.0816 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7591 -3.4836 -0.8140 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5844 -4.9962 -0.5505 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5293 -5.4938 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8752 -5.8014 -1.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0712 -3.2429 -1.3574 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9764 -2.2036 -1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2801 -1.5699 -2.3221 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7035 -1.6429 -0.0647 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3175 -2.1983 1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1745 -0.0156 3.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1888 -1.2272 3.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0708 -1.5000 1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4597 1.3562 2.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0927 0.8406 0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 1.7279 0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1474 0.5442 1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5565 0.1118 -0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1020 2.7837 -0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6244 3.3916 -3.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5925 1.9535 -2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9920 3.6718 -2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7380 3.1192 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8235 5.1505 -1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2573 4.7240 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4049 6.7433 -2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8677 5.4625 -3.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8163 5.7143 -1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6275 3.8188 -2.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7841 1.5576 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 4.2927 0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7364 2.9589 1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3281 3.5556 2.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6573 5.2143 2.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0845 4.7415 1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8795 5.1613 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4346 0.4915 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0708 1.4086 2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4989 -0.2806 2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3155 -0.7935 0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5767 -0.1862 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4287 2.0966 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9271 3.7477 1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6492 3.1493 2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1872 -1.5067 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0294 -1.8232 1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6161 -4.7201 0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9295 -3.9547 2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3010 -3.7670 1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7003 -2.0575 -0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 -2.8943 0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4509 -3.8920 -0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2165 -3.6509 -3.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5647 -2.8865 -2.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9008 -4.4890 -2.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5061 -2.9681 0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 -5.2600 -0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2449 -5.1880 1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5503 -5.0806 0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6285 -6.5920 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9464 -6.0445 -1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3796 -6.8062 -1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3992 -5.4040 -2.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3711 -4.0760 -2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7752 -2.0181 -0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0333 -1.4481 2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4361 -2.8469 1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0964 -2.9074 1.6542 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 11 12 1 0 11 13 1 0 13 14 1 0 10 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 25 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 37 38 1 0 37 39 1 0 36 40 1 0 40 41 1 0 40 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 45 46 1 0 45 47 1 0 44 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 51 6 1 0 22 18 1 0 32 27 1 0 1 53 1 0 3 54 1 0 3 55 1 0 4 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 6 60 1 6 10 61 1 1 11 62 1 6 12 63 1 0 12 64 1 0 12 65 1 0 13 66 1 0 13 67 1 0 14 68 1 0 14 69 1 0 14 70 1 0 15 71 1 0 18 72 1 1 19 73 1 0 19 74 1 0 20 75 1 0 20 76 1 0 21 77 1 0 21 78 1 0 25 79 1 1 26 80 1 0 26 81 1 0 28 82 1 0 29 83 1 0 30 84 1 0 31 85 1 0 32 86 1 0 36 87 1 1 37 88 1 1 38 89 1 0 38 90 1 0 38 91 1 0 39 92 1 0 39 93 1 0 39 94 1 0 41 95 1 0 41 96 1 0 41 97 1 0 44 98 1 1 45 99 1 1 46100 1 0 46101 1 0 46102 1 0 47103 1 0 47104 1 0 47105 1 0 48106 1 0 51107 1 6 52108 1 0 52109 1 0 52110 1 0 M END 3D SDF for NP0006650 (Trungapeptin A)Mrv1652307012119063D 110112 0 0 0 0 999 V2000 -8.2408 -0.2365 3.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1708 -0.4697 2.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8333 -0.7663 2.3032 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3193 0.5020 1.7784 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0085 0.6141 1.1094 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7277 -0.1078 -0.1492 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4363 0.1957 -0.6596 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9763 1.0921 -1.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5181 0.8248 -2.6682 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9546 2.5660 -1.2043 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9332 3.3530 -2.0440 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3608 2.9650 -1.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8536 4.7906 -1.4948 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7902 5.6968 -2.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6344 3.1009 -1.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5963 2.7135 -1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5862 2.4130 -1.8186 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9107 2.6026 0.4014 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0378 3.5002 1.2558 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0023 4.2300 2.1763 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1851 4.4028 1.2099 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2664 3.0783 0.6543 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3618 2.2610 0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3645 2.7097 -0.3211 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3977 0.8223 0.7182 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4246 0.7000 1.8115 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7880 1.1203 1.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6580 0.2195 0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9366 0.5512 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4156 1.8198 0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5586 2.7489 1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2640 2.3983 1.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6319 0.0633 -0.4177 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7817 -0.7434 -1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5605 -0.4742 -2.3416 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0779 -1.9509 -0.5578 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9201 -2.5858 0.5049 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3557 -3.7994 1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3405 -2.8794 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6158 -2.8398 -1.5943 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6442 -3.4735 -2.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2641 -3.1506 -1.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1091 -3.1508 -3.0816 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7591 -3.4836 -0.8140 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5844 -4.9962 -0.5505 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5293 -5.4938 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8752 -5.8014 -1.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0712 -3.2429 -1.3574 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9764 -2.2036 -1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2801 -1.5699 -2.3221 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7035 -1.6429 -0.0647 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3175 -2.1983 1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1745 -0.0156 3.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1888 -1.2272 3.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0708 -1.5000 1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4597 1.3562 2.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0927 0.8406 0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 1.7279 0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1474 0.5442 1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5565 0.1118 -0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1020 2.7837 -0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6244 3.3916 -3.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5925 1.9535 -2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9920 3.6718 -2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7380 3.1192 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8235 5.1505 -1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2573 4.7240 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4049 6.7433 -2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8677 5.4625 -3.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8163 5.7143 -1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6275 3.8188 -2.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7841 1.5576 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 4.2927 0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7364 2.9589 1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3281 3.5556 2.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6573 5.2143 2.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0845 4.7415 1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8795 5.1613 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4346 0.4915 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0708 1.4086 2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4989 -0.2806 2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3155 -0.7935 0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5767 -0.1862 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4287 2.0966 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9271 3.7477 1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6492 3.1493 2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1872 -1.5067 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0294 -1.8232 1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6161 -4.7201 0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9295 -3.9547 2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3010 -3.7670 1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7003 -2.0575 -0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 -2.8943 0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4509 -3.8920 -0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2165 -3.6509 -3.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5647 -2.8865 -2.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9008 -4.4890 -2.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5061 -2.9681 0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 -5.2600 -0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2449 -5.1880 1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5503 -5.0806 0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6285 -6.5920 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9464 -6.0445 -1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3796 -6.8062 -1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3992 -5.4040 -2.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3711 -4.0760 -2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7752 -2.0181 -0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0333 -1.4481 2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4361 -2.8469 1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0964 -2.9074 1.6542 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 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 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 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 25 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 36 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 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 44 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 51 6 1 0 0 0 0 22 18 1 0 0 0 0 32 27 1 0 0 0 0 1 53 1 0 0 0 0 3 54 1 0 0 0 0 3 55 1 0 0 0 0 4 56 1 0 0 0 0 4 57 1 0 0 0 0 5 58 1 0 0 0 0 5 59 1 0 0 0 0 6 60 1 6 0 0 0 10 61 1 1 0 0 0 11 62 1 6 0 0 0 12 63 1 0 0 0 0 12 64 1 0 0 0 0 12 65 1 0 0 0 0 13 66 1 0 0 0 0 13 67 1 0 0 0 0 14 68 1 0 0 0 0 14 69 1 0 0 0 0 14 70 1 0 0 0 0 15 71 1 0 0 0 0 18 72 1 1 0 0 0 19 73 1 0 0 0 0 19 74 1 0 0 0 0 20 75 1 0 0 0 0 20 76 1 0 0 0 0 21 77 1 0 0 0 0 21 78 1 0 0 0 0 25 79 1 1 0 0 0 26 80 1 0 0 0 0 26 81 1 0 0 0 0 28 82 1 0 0 0 0 29 83 1 0 0 0 0 30 84 1 0 0 0 0 31 85 1 0 0 0 0 32 86 1 0 0 0 0 36 87 1 1 0 0 0 37 88 1 1 0 0 0 38 89 1 0 0 0 0 38 90 1 0 0 0 0 38 91 1 0 0 0 0 39 92 1 0 0 0 0 39 93 1 0 0 0 0 39 94 1 0 0 0 0 41 95 1 0 0 0 0 41 96 1 0 0 0 0 41 97 1 0 0 0 0 44 98 1 1 0 0 0 45 99 1 1 0 0 0 46100 1 0 0 0 0 46101 1 0 0 0 0 46102 1 0 0 0 0 47103 1 0 0 0 0 47104 1 0 0 0 0 47105 1 0 0 0 0 48106 1 0 0 0 0 51107 1 6 0 0 0 52108 1 0 0 0 0 52109 1 0 0 0 0 52110 1 0 0 0 0 M END > <DATABASE_ID> NP0006650 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C#CC([H])([H])C([H])([H])C([H])([H])[C@@]1([H])OC(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(OC(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([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])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C40H58N4O8/c1-10-12-14-21-30-27(8)35(45)41-32(24(3)4)38(48)43(9)34(25(5)6)40(50)52-31(23-28-18-15-13-16-19-28)37(47)44-22-17-20-29(44)36(46)42-33(26(7)11-2)39(49)51-30/h1,13,15-16,18-19,24-27,29-34H,11-12,14,17,20-23H2,2-9H3,(H,41,45)(H,42,46)/t26-,27-,29-,30+,31-,32-,33-,34-/m0/s1 > <INCHI_KEY> ZSVZJFSZXRBSGU-URWRVPRISA-N > <FORMULA> C40H58N4O8 > <MOLECULAR_WEIGHT> 722.924 > <EXACT_MASS> 722.425464844 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 110 > <JCHEM_AVERAGE_POLARIZABILITY> 79.7971338301442 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3S,6R,7S,10S,13S,16S,21aS)-16-benzyl-3-[(2S)-butan-2-yl]-7,12-dimethyl-6-(pent-4-yn-1-yl)-10,13-bis(propan-2-yl)-octadecahydro-1H-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,8,11,14,17-hexone > <ALOGPS_LOGP> 3.99 > <JCHEM_LOGP> 5.175812987333333 > <ALOGPS_LOGS> -5.12 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.576714829184457 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.891359654959828 > <JCHEM_PKA_STRONGEST_BASIC> -1.097321890928947 > <JCHEM_POLAR_SURFACE_AREA> 151.42000000000002 > <JCHEM_REFRACTIVITY> 194.6648000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.51e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (3S,6R,7S,10S,13S,16S,21aS)-16-benzyl-3-[(2S)-butan-2-yl]-10,13-diisopropyl-7,12-dimethyl-6-(pent-4-yn-1-yl)-dodecahydropyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,8,11,14,17-hexone > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0006650 (Trungapeptin A)RDKit 3D 110112 0 0 0 0 0 0 0 0999 V2000 -8.2408 -0.2365 3.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1708 -0.4697 2.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8333 -0.7663 2.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3193 0.5020 1.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0085 0.6141 1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7277 -0.1078 -0.1492 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4363 0.1957 -0.6596 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9763 1.0921 -1.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5181 0.8248 -2.6682 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9546 2.5660 -1.2043 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9332 3.3530 -2.0440 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3608 2.9650 -1.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8536 4.7906 -1.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7902 5.6968 -2.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6344 3.1009 -1.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5963 2.7135 -1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5862 2.4130 -1.8186 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9107 2.6026 0.4014 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0378 3.5002 1.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0023 4.2300 2.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1851 4.4028 1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2664 3.0783 0.6543 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3618 2.2610 0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3645 2.7097 -0.3211 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3977 0.8223 0.7182 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4246 0.7000 1.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7880 1.1203 1.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6580 0.2195 0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9366 0.5512 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4156 1.8198 0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5586 2.7489 1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2640 2.3983 1.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6319 0.0633 -0.4177 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7817 -0.7434 -1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5605 -0.4742 -2.3416 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0779 -1.9509 -0.5578 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9201 -2.5858 0.5049 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3557 -3.7994 1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3405 -2.8794 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6158 -2.8398 -1.5943 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6442 -3.4735 -2.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2641 -3.1506 -1.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1091 -3.1508 -3.0816 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7591 -3.4836 -0.8140 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5844 -4.9962 -0.5505 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5293 -5.4938 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8752 -5.8014 -1.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0712 -3.2429 -1.3574 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9764 -2.2036 -1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2801 -1.5699 -2.3221 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7035 -1.6429 -0.0647 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3175 -2.1983 1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1745 -0.0156 3.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1888 -1.2272 3.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0708 -1.5000 1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4597 1.3562 2.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0927 0.8406 0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 1.7279 0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1474 0.5442 1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5565 0.1118 -0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1020 2.7837 -0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6244 3.3916 -3.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5925 1.9535 -2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9920 3.6718 -2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7380 3.1192 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8235 5.1505 -1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2573 4.7240 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4049 6.7433 -2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8677 5.4625 -3.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8163 5.7143 -1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6275 3.8188 -2.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7841 1.5576 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 4.2927 0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7364 2.9589 1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3281 3.5556 2.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6573 5.2143 2.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0845 4.7415 1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8795 5.1613 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4346 0.4915 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0708 1.4086 2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4989 -0.2806 2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3155 -0.7935 0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5767 -0.1862 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4287 2.0966 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9271 3.7477 1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6492 3.1493 2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1872 -1.5067 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0294 -1.8232 1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6161 -4.7201 0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9295 -3.9547 2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3010 -3.7670 1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7003 -2.0575 -0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 -2.8943 0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4509 -3.8920 -0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2165 -3.6509 -3.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5647 -2.8865 -2.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9008 -4.4890 -2.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5061 -2.9681 0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 -5.2600 -0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2449 -5.1880 1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5503 -5.0806 0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6285 -6.5920 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9464 -6.0445 -1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3796 -6.8062 -1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3992 -5.4040 -2.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3711 -4.0760 -2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7752 -2.0181 -0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0333 -1.4481 2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4361 -2.8469 1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0964 -2.9074 1.6542 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 11 12 1 0 11 13 1 0 13 14 1 0 10 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 25 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 37 38 1 0 37 39 1 0 36 40 1 0 40 41 1 0 40 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 45 46 1 0 45 47 1 0 44 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 51 6 1 0 22 18 1 0 32 27 1 0 1 53 1 0 3 54 1 0 3 55 1 0 4 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 6 60 1 6 10 61 1 1 11 62 1 6 12 63 1 0 12 64 1 0 12 65 1 0 13 66 1 0 13 67 1 0 14 68 1 0 14 69 1 0 14 70 1 0 15 71 1 0 18 72 1 1 19 73 1 0 19 74 1 0 20 75 1 0 20 76 1 0 21 77 1 0 21 78 1 0 25 79 1 1 26 80 1 0 26 81 1 0 28 82 1 0 29 83 1 0 30 84 1 0 31 85 1 0 32 86 1 0 36 87 1 1 37 88 1 1 38 89 1 0 38 90 1 0 38 91 1 0 39 92 1 0 39 93 1 0 39 94 1 0 41 95 1 0 41 96 1 0 41 97 1 0 44 98 1 1 45 99 1 1 46100 1 0 46101 1 0 46102 1 0 47103 1 0 47104 1 0 47105 1 0 48106 1 0 51107 1 6 52108 1 0 52109 1 0 52110 1 0 M END PDB for NP0006650 (Trungapeptin A)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 -8.241 -0.237 3.407 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.171 -0.470 2.907 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.833 -0.766 2.303 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.319 0.502 1.778 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.008 0.614 1.109 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.728 -0.108 -0.149 0.00 0.00 C+0 HETATM 7 O UNK 0 -2.436 0.196 -0.660 0.00 0.00 O+0 HETATM 8 C UNK 0 -1.976 1.092 -1.523 0.00 0.00 C+0 HETATM 9 O UNK 0 -1.518 0.825 -2.668 0.00 0.00 O+0 HETATM 10 C UNK 0 -1.955 2.566 -1.204 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.933 3.353 -2.044 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.361 2.965 -1.929 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.854 4.791 -1.495 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.790 5.697 -2.246 0.00 0.00 C+0 HETATM 15 N UNK 0 -0.634 3.101 -1.592 0.00 0.00 N+0 HETATM 16 C UNK 0 0.596 2.713 -1.053 0.00 0.00 C+0 HETATM 17 O UNK 0 1.586 2.413 -1.819 0.00 0.00 O+0 HETATM 18 C UNK 0 0.911 2.603 0.401 0.00 0.00 C+0 HETATM 19 C UNK 0 0.038 3.500 1.256 0.00 0.00 C+0 HETATM 20 C UNK 0 1.002 4.230 2.176 0.00 0.00 C+0 HETATM 21 C UNK 0 2.185 4.403 1.210 0.00 0.00 C+0 HETATM 22 N UNK 0 2.266 3.078 0.654 0.00 0.00 N+0 HETATM 23 C UNK 0 3.362 2.261 0.325 0.00 0.00 C+0 HETATM 24 O UNK 0 4.364 2.710 -0.321 0.00 0.00 O+0 HETATM 25 C UNK 0 3.398 0.822 0.718 0.00 0.00 C+0 HETATM 26 C UNK 0 4.425 0.700 1.812 0.00 0.00 C+0 HETATM 27 C UNK 0 5.788 1.120 1.419 0.00 0.00 C+0 HETATM 28 C UNK 0 6.658 0.220 0.843 0.00 0.00 C+0 HETATM 29 C UNK 0 7.937 0.551 0.472 0.00 0.00 C+0 HETATM 30 C UNK 0 8.416 1.820 0.661 0.00 0.00 C+0 HETATM 31 C UNK 0 7.559 2.749 1.241 0.00 0.00 C+0 HETATM 32 C UNK 0 6.264 2.398 1.612 0.00 0.00 C+0 HETATM 33 O UNK 0 3.632 0.063 -0.418 0.00 0.00 O+0 HETATM 34 C UNK 0 2.782 -0.743 -1.127 0.00 0.00 C+0 HETATM 35 O UNK 0 2.561 -0.474 -2.342 0.00 0.00 O+0 HETATM 36 C UNK 0 2.078 -1.951 -0.558 0.00 0.00 C+0 HETATM 37 C UNK 0 2.920 -2.586 0.505 0.00 0.00 C+0 HETATM 38 C UNK 0 2.356 -3.799 1.152 0.00 0.00 C+0 HETATM 39 C UNK 0 4.340 -2.879 0.070 0.00 0.00 C+0 HETATM 40 N UNK 0 1.616 -2.840 -1.594 0.00 0.00 N+0 HETATM 41 C UNK 0 2.644 -3.474 -2.438 0.00 0.00 C+0 HETATM 42 C UNK 0 0.264 -3.151 -1.883 0.00 0.00 C+0 HETATM 43 O UNK 0 -0.109 -3.151 -3.082 0.00 0.00 O+0 HETATM 44 C UNK 0 -0.759 -3.484 -0.814 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.584 -4.996 -0.551 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.529 -5.494 0.507 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.875 -5.801 -1.816 0.00 0.00 C+0 HETATM 48 N UNK 0 -2.071 -3.243 -1.357 0.00 0.00 N+0 HETATM 49 C UNK 0 -2.976 -2.204 -1.229 0.00 0.00 C+0 HETATM 50 O UNK 0 -3.280 -1.570 -2.322 0.00 0.00 O+0 HETATM 51 C UNK 0 -3.704 -1.643 -0.065 0.00 0.00 C+0 HETATM 52 C UNK 0 -3.317 -2.198 1.239 0.00 0.00 C+0 HETATM 53 H UNK 0 -9.175 -0.016 3.856 0.00 0.00 H+0 HETATM 54 H UNK 0 -5.189 -1.227 3.083 0.00 0.00 H+0 HETATM 55 H UNK 0 -6.071 -1.500 1.520 0.00 0.00 H+0 HETATM 56 H UNK 0 -5.460 1.356 2.535 0.00 0.00 H+0 HETATM 57 H UNK 0 -6.093 0.841 0.986 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.930 1.728 0.824 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.147 0.544 1.845 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.556 0.112 -0.850 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.102 2.784 -0.147 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.624 3.392 -3.109 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.593 1.954 -2.288 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.992 3.672 -2.550 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.738 3.119 -0.899 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.823 5.151 -1.409 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.257 4.724 -0.443 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.405 6.743 -2.132 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.868 5.463 -3.315 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.816 5.714 -1.776 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.628 3.819 -2.335 0.00 0.00 H+0 HETATM 72 H UNK 0 0.784 1.558 0.687 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.396 4.293 0.600 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.736 2.959 1.812 0.00 0.00 H+0 HETATM 75 H UNK 0 1.328 3.556 2.968 0.00 0.00 H+0 HETATM 76 H UNK 0 0.657 5.214 2.494 0.00 0.00 H+0 HETATM 77 H UNK 0 3.084 4.742 1.749 0.00 0.00 H+0 HETATM 78 H UNK 0 1.880 5.161 0.451 0.00 0.00 H+0 HETATM 79 H UNK 0 2.435 0.492 1.163 0.00 0.00 H+0 HETATM 80 H UNK 0 4.071 1.409 2.623 0.00 0.00 H+0 HETATM 81 H UNK 0 4.499 -0.281 2.284 0.00 0.00 H+0 HETATM 82 H UNK 0 6.316 -0.794 0.679 0.00 0.00 H+0 HETATM 83 H UNK 0 8.577 -0.186 0.028 0.00 0.00 H+0 HETATM 84 H UNK 0 9.429 2.097 0.372 0.00 0.00 H+0 HETATM 85 H UNK 0 7.927 3.748 1.393 0.00 0.00 H+0 HETATM 86 H UNK 0 5.649 3.149 2.054 0.00 0.00 H+0 HETATM 87 H UNK 0 1.187 -1.507 -0.026 0.00 0.00 H+0 HETATM 88 H UNK 0 3.029 -1.823 1.343 0.00 0.00 H+0 HETATM 89 H UNK 0 2.616 -4.720 0.560 0.00 0.00 H+0 HETATM 90 H UNK 0 2.930 -3.955 2.114 0.00 0.00 H+0 HETATM 91 H UNK 0 1.301 -3.767 1.426 0.00 0.00 H+0 HETATM 92 H UNK 0 4.700 -2.058 -0.550 0.00 0.00 H+0 HETATM 93 H UNK 0 5.013 -2.894 0.980 0.00 0.00 H+0 HETATM 94 H UNK 0 4.451 -3.892 -0.358 0.00 0.00 H+0 HETATM 95 H UNK 0 2.216 -3.651 -3.470 0.00 0.00 H+0 HETATM 96 H UNK 0 3.565 -2.886 -2.475 0.00 0.00 H+0 HETATM 97 H UNK 0 2.901 -4.489 -2.073 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.506 -2.968 0.107 0.00 0.00 H+0 HETATM 99 H UNK 0 0.440 -5.260 -0.268 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.245 -5.188 1.526 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.550 -5.081 0.257 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.629 -6.592 0.396 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.946 -6.045 -1.894 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.380 -6.806 -1.643 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.399 -5.404 -2.709 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.371 -4.076 -2.009 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.775 -2.018 -0.258 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.033 -1.448 2.008 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.436 -2.847 1.130 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.096 -2.907 1.654 0.00 0.00 H+0 CONECT 1 2 53 CONECT 2 1 3 CONECT 3 2 4 54 55 CONECT 4 3 5 56 57 CONECT 5 4 6 58 59 CONECT 6 5 7 51 60 CONECT 7 6 8 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 15 61 CONECT 11 10 12 13 62 CONECT 12 11 63 64 65 CONECT 13 11 14 66 67 CONECT 14 13 68 69 70 CONECT 15 10 16 71 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 22 72 CONECT 19 18 20 73 74 CONECT 20 19 21 75 76 CONECT 21 20 22 77 78 CONECT 22 21 23 18 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 33 79 CONECT 26 25 27 80 81 CONECT 27 26 28 32 CONECT 28 27 29 82 CONECT 29 28 30 83 CONECT 30 29 31 84 CONECT 31 30 32 85 CONECT 32 31 27 86 CONECT 33 25 34 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 40 87 CONECT 37 36 38 39 88 CONECT 38 37 89 90 91 CONECT 39 37 92 93 94 CONECT 40 36 41 42 CONECT 41 40 95 96 97 CONECT 42 40 43 44 CONECT 43 42 CONECT 44 42 45 48 98 CONECT 45 44 46 47 99 CONECT 46 45 100 101 102 CONECT 47 45 103 104 105 CONECT 48 44 49 106 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 6 107 CONECT 52 51 108 109 110 CONECT 53 1 CONECT 54 3 CONECT 55 3 CONECT 56 4 CONECT 57 4 CONECT 58 5 CONECT 59 5 CONECT 60 6 CONECT 61 10 CONECT 62 11 CONECT 63 12 CONECT 64 12 CONECT 65 12 CONECT 66 13 CONECT 67 13 CONECT 68 14 CONECT 69 14 CONECT 70 14 CONECT 71 15 CONECT 72 18 CONECT 73 19 CONECT 74 19 CONECT 75 20 CONECT 76 20 CONECT 77 21 CONECT 78 21 CONECT 79 25 CONECT 80 26 CONECT 81 26 CONECT 82 28 CONECT 83 29 CONECT 84 30 CONECT 85 31 CONECT 86 32 CONECT 87 36 CONECT 88 37 CONECT 89 38 CONECT 90 38 CONECT 91 38 CONECT 92 39 CONECT 93 39 CONECT 94 39 CONECT 95 41 CONECT 96 41 CONECT 97 41 CONECT 98 44 CONECT 99 45 CONECT 100 46 CONECT 101 46 CONECT 102 46 CONECT 103 47 CONECT 104 47 CONECT 105 47 CONECT 106 48 CONECT 107 51 CONECT 108 52 CONECT 109 52 CONECT 110 52 MASTER 0 0 0 0 0 0 0 0 110 0 224 0 END SMILES for NP0006650 (Trungapeptin A)[H]C#CC([H])([H])C([H])([H])C([H])([H])[C@@]1([H])OC(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(OC(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([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])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0006650 (Trungapeptin A)InChI=1S/C40H58N4O8/c1-10-12-14-21-30-27(8)35(45)41-32(24(3)4)38(48)43(9)34(25(5)6)40(50)52-31(23-28-18-15-13-16-19-28)37(47)44-22-17-20-29(44)36(46)42-33(26(7)11-2)39(49)51-30/h1,13,15-16,18-19,24-27,29-34H,11-12,14,17,20-23H2,2-9H3,(H,41,45)(H,42,46)/t26-,27-,29-,30+,31-,32-,33-,34-/m0/s1 3D Structure for NP0006650 (Trungapeptin A) | 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Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C40H58N4O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 722.9240 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 722.42546 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3S,6R,7S,10S,13S,16S,21aS)-16-benzyl-3-[(2S)-butan-2-yl]-7,12-dimethyl-6-(pent-4-yn-1-yl)-10,13-bis(propan-2-yl)-octadecahydro-1H-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,8,11,14,17-hexone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3S,6R,7S,10S,13S,16S,21aS)-16-benzyl-3-[(2S)-butan-2-yl]-10,13-diisopropyl-7,12-dimethyl-6-(pent-4-yn-1-yl)-dodecahydropyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,8,11,14,17-hexone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](CCCC#C)OC1=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C40H58N4O8/c1-10-12-14-21-30-27(8)35(45)41-32(24(3)4)38(48)43(9)34(25(5)6)40(50)52-31(23-28-18-15-13-16-19-28)37(47)44-22-17-20-29(44)36(46)42-33(26(7)11-2)39(49)51-30/h1,13,15-16,18-19,24-27,29-34H,11-12,14,17,20-23H2,2-9H3,(H,41,45)(H,42,46)/t26-,27-,29-,30+,31-,32-,33-,34-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZSVZJFSZXRBSGU-URWRVPRISA-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 | NPA005237 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 10167280 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 11994813 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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