Showing NP-Card for axistatin 2 (NP0043281)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:44:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043281 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | axistatin 2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | axistatin 2 is found in Agelas axifera. It was first documented in 2013 (Pettit, G. R., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043281 (axistatin 2)Mrv1652306212102443D 73 75 0 0 0 0 999 V2000 0.7292 -3.3412 2.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4596 -4.1101 0.9320 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4427 -5.1717 0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0636 -5.4107 2.1658 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9734 -6.3928 2.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3067 -7.1796 1.1458 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6397 -6.9672 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9599 -7.8370 -1.0270 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.6882 -5.9559 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0066 -5.7260 -1.3771 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3742 -5.6563 -1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0437 -5.3329 -2.3925 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7894 -5.3469 -2.5482 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0077 -3.8579 -2.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1039 -3.1872 -2.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3854 -3.8335 -1.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 -1.6693 -2.0365 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0520 -1.1508 -0.5856 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7236 0.3804 -0.4125 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8838 1.1289 -1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 0.7604 -1.0541 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7781 -0.2966 -0.7055 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0587 -0.0827 -1.4993 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5181 1.3309 -1.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 2.3694 -1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3814 3.7427 -1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2509 2.2106 -0.7047 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5306 3.2911 -1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1325 2.4638 0.8164 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2382 2.1543 1.4038 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6972 0.7150 1.1230 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0276 0.4781 1.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4701 -2.5684 1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1741 -2.8391 2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1414 -3.9705 2.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4499 -3.6036 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4912 -6.5684 3.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2025 -8.1461 -1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6596 -8.5208 -0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8544 -5.9498 -0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2243 -5.5839 -3.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7233 -5.9060 -2.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 -3.2861 -2.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4171 -4.9092 -1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2366 -3.3957 -2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5318 -3.6791 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9757 -1.2876 -2.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 -1.2951 -2.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3592 -1.7490 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0392 -1.3573 -0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7082 1.2120 -2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8372 0.6017 -0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0606 2.1283 -0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4288 0.7244 -2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0011 -0.2761 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4524 -1.3133 -0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9113 -0.3817 -2.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8422 -0.7299 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5551 1.4938 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4717 3.6957 -1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1771 4.2375 -0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0121 4.3728 -1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5819 3.3465 -1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4676 3.1169 -2.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1488 4.2992 -1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3671 3.5099 1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8790 1.8644 1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1820 2.3098 2.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9749 2.8789 1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9655 0.0468 1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9293 0.7329 2.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3338 -0.5705 1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8356 1.0918 1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 5 6 2 0 0 0 0 21 19 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 19 1 0 0 0 0 9 10 1 0 0 0 0 27 28 1 6 0 0 0 23 24 1 0 0 0 0 19 20 1 6 0 0 0 3 4 2 0 0 0 0 19 18 1 0 0 0 0 6 7 1 0 0 0 0 18 17 1 0 0 0 0 7 9 2 0 0 0 0 17 15 1 0 0 0 0 9 3 1 0 0 0 0 15 16 1 0 0 0 0 23 22 1 0 0 0 0 15 14 2 0 0 0 0 24 25 2 0 0 0 0 14 13 1 0 0 0 0 13 10 1 0 0 0 0 25 27 1 0 0 0 0 10 11 1 0 0 0 0 31 32 1 0 0 0 0 21 22 1 0 0 0 0 21 27 1 0 0 0 0 11 12 2 0 0 0 0 7 8 1 0 0 0 0 11 40 1 0 0 0 0 4 5 1 0 0 0 0 25 26 1 0 0 0 0 3 2 1 0 0 0 0 21 54 1 6 0 0 0 5 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 2 36 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 70 1 1 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 14 43 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 M END 3D MOL for NP0043281 (axistatin 2)RDKit 3D 73 75 0 0 0 0 0 0 0 0999 V2000 0.7292 -3.3412 2.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4596 -4.1101 0.9320 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4427 -5.1717 0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0636 -5.4107 2.1658 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9734 -6.3928 2.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3067 -7.1796 1.1458 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6397 -6.9672 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9599 -7.8370 -1.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6882 -5.9559 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0066 -5.7260 -1.3771 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3742 -5.6563 -1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0437 -5.3329 -2.3925 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7894 -5.3469 -2.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0077 -3.8579 -2.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1039 -3.1872 -2.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3854 -3.8335 -1.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 -1.6693 -2.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0520 -1.1508 -0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7236 0.3804 -0.4125 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8838 1.1289 -1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 0.7604 -1.0541 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7781 -0.2966 -0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0587 -0.0827 -1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5181 1.3309 -1.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 2.3694 -1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3814 3.7427 -1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2509 2.2106 -0.7047 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5306 3.2911 -1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1325 2.4638 0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2382 2.1543 1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6972 0.7150 1.1230 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0276 0.4781 1.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4701 -2.5684 1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1741 -2.8391 2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1414 -3.9705 2.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4499 -3.6036 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4912 -6.5684 3.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2025 -8.1461 -1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6596 -8.5208 -0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8544 -5.9498 -0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2243 -5.5839 -3.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7233 -5.9060 -2.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 -3.2861 -2.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4171 -4.9092 -1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2366 -3.3957 -2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5318 -3.6791 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9757 -1.2876 -2.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 -1.2951 -2.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3592 -1.7490 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0392 -1.3573 -0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7082 1.2120 -2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8372 0.6017 -0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0606 2.1283 -0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4288 0.7244 -2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0011 -0.2761 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4524 -1.3133 -0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9113 -0.3817 -2.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8422 -0.7299 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5551 1.4938 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4717 3.6957 -1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1771 4.2375 -0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0121 4.3728 -1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5819 3.3465 -1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4676 3.1169 -2.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1488 4.2992 -1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3671 3.5099 1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8790 1.8644 1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1820 2.3098 2.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9749 2.8789 1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9655 0.0468 1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9293 0.7329 2.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3338 -0.5705 1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8356 1.0918 1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 5 6 2 0 21 19 1 0 27 29 1 0 29 30 1 0 30 31 1 0 31 19 1 0 9 10 1 0 27 28 1 6 23 24 1 0 19 20 1 6 3 4 2 0 19 18 1 0 6 7 1 0 18 17 1 0 7 9 2 0 17 15 1 0 9 3 1 0 15 16 1 0 23 22 1 0 15 14 2 0 24 25 2 0 14 13 1 0 13 10 1 0 25 27 1 0 10 11 1 0 31 32 1 0 21 22 1 0 21 27 1 0 11 12 2 0 7 8 1 0 11 40 1 0 4 5 1 0 25 26 1 0 3 2 1 0 21 54 1 6 5 37 1 0 8 38 1 0 8 39 1 0 2 36 1 0 1 33 1 0 1 34 1 0 1 35 1 0 23 57 1 0 23 58 1 0 24 59 1 0 22 55 1 0 22 56 1 0 29 66 1 0 29 67 1 0 30 68 1 0 30 69 1 0 31 70 1 1 28 63 1 0 28 64 1 0 28 65 1 0 20 51 1 0 20 52 1 0 20 53 1 0 18 49 1 0 18 50 1 0 17 47 1 0 17 48 1 0 16 44 1 0 16 45 1 0 16 46 1 0 14 43 1 0 13 41 1 0 13 42 1 0 32 71 1 0 32 72 1 0 32 73 1 0 26 60 1 0 26 61 1 0 26 62 1 0 M END 3D SDF for NP0043281 (axistatin 2)Mrv1652306212102443D 73 75 0 0 0 0 999 V2000 0.7292 -3.3412 2.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4596 -4.1101 0.9320 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4427 -5.1717 0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0636 -5.4107 2.1658 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9734 -6.3928 2.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3067 -7.1796 1.1458 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6397 -6.9672 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9599 -7.8370 -1.0270 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.6882 -5.9559 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0066 -5.7260 -1.3771 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3742 -5.6563 -1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0437 -5.3329 -2.3925 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7894 -5.3469 -2.5482 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0077 -3.8579 -2.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1039 -3.1872 -2.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3854 -3.8335 -1.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 -1.6693 -2.0365 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0520 -1.1508 -0.5856 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7236 0.3804 -0.4125 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8838 1.1289 -1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 0.7604 -1.0541 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7781 -0.2966 -0.7055 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0587 -0.0827 -1.4993 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5181 1.3309 -1.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 2.3694 -1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3814 3.7427 -1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2509 2.2106 -0.7047 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5306 3.2911 -1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1325 2.4638 0.8164 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2382 2.1543 1.4038 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6972 0.7150 1.1230 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0276 0.4781 1.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4701 -2.5684 1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1741 -2.8391 2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1414 -3.9705 2.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4499 -3.6036 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4912 -6.5684 3.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2025 -8.1461 -1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6596 -8.5208 -0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8544 -5.9498 -0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2243 -5.5839 -3.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7233 -5.9060 -2.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 -3.2861 -2.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4171 -4.9092 -1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2366 -3.3957 -2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5318 -3.6791 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9757 -1.2876 -2.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 -1.2951 -2.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3592 -1.7490 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0392 -1.3573 -0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7082 1.2120 -2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8372 0.6017 -0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0606 2.1283 -0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4288 0.7244 -2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0011 -0.2761 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4524 -1.3133 -0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9113 -0.3817 -2.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8422 -0.7299 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5551 1.4938 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4717 3.6957 -1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1771 4.2375 -0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0121 4.3728 -1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5819 3.3465 -1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4676 3.1169 -2.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1488 4.2992 -1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3671 3.5099 1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8790 1.8644 1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1820 2.3098 2.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9749 2.8789 1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9655 0.0468 1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9293 0.7329 2.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3338 -0.5705 1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8356 1.0918 1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 5 6 2 0 0 0 0 21 19 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 19 1 0 0 0 0 9 10 1 0 0 0 0 27 28 1 6 0 0 0 23 24 1 0 0 0 0 19 20 1 6 0 0 0 3 4 2 0 0 0 0 19 18 1 0 0 0 0 6 7 1 0 0 0 0 18 17 1 0 0 0 0 7 9 2 0 0 0 0 17 15 1 0 0 0 0 9 3 1 0 0 0 0 15 16 1 0 0 0 0 23 22 1 0 0 0 0 15 14 2 0 0 0 0 24 25 2 0 0 0 0 14 13 1 0 0 0 0 13 10 1 0 0 0 0 25 27 1 0 0 0 0 10 11 1 0 0 0 0 31 32 1 0 0 0 0 21 22 1 0 0 0 0 21 27 1 0 0 0 0 11 12 2 0 0 0 0 7 8 1 0 0 0 0 11 40 1 0 0 0 0 4 5 1 0 0 0 0 25 26 1 0 0 0 0 3 2 1 0 0 0 0 21 54 1 6 0 0 0 5 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 2 36 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 70 1 1 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 14 43 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 M END > <DATABASE_ID> NP0043281 > <DATABASE_NAME> NP-MRD > <SMILES> [H]N([H])C1=C(N(C([H])=O)C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C(=C([H])C([H])([H])C([H])([H])[C@@]23[H])C([H])([H])[H])C([H])([H])[H])C(=NC([H])=N1)N([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C26H41N5O/c1-18(12-15-31(17-32)22-23(27)29-16-30-24(22)28-6)10-13-25(4)20(3)11-14-26(5)19(2)8-7-9-21(25)26/h8,12,16-17,20-21H,7,9-11,13-15H2,1-6H3,(H3,27,28,29,30)/b18-12+/t20-,21+,25+,26+/m1/s1 > <INCHI_KEY> SGKIRYPVJGUSPZ-BHIJVAKHSA-N > <FORMULA> C26H41N5O > <MOLECULAR_WEIGHT> 439.648 > <EXACT_MASS> 439.33111096 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 73 > <JCHEM_AVERAGE_POLARIZABILITY> 50.408354028368876 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> N-[(2E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]-N-[4-amino-6-(methylamino)pyrimidin-5-yl]formamide > <ALOGPS_LOGP> 5.37 > <JCHEM_LOGP> 4.555534262 > <ALOGPS_LOGS> -5.16 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 19.886602323686564 > <JCHEM_PKA_STRONGEST_ACIDIC> 19.791683369801543 > <JCHEM_PKA_STRONGEST_BASIC> 6.744231032188536 > <JCHEM_POLAR_SURFACE_AREA> 84.13999999999999 > <JCHEM_REFRACTIVITY> 136.5969 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 3.04e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> N-[(2E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]-N-[4-amino-6-(methylamino)pyrimidin-5-yl]formamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043281 (axistatin 2)RDKit 3D 73 75 0 0 0 0 0 0 0 0999 V2000 0.7292 -3.3412 2.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4596 -4.1101 0.9320 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4427 -5.1717 0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0636 -5.4107 2.1658 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9734 -6.3928 2.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3067 -7.1796 1.1458 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6397 -6.9672 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9599 -7.8370 -1.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6882 -5.9559 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0066 -5.7260 -1.3771 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3742 -5.6563 -1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0437 -5.3329 -2.3925 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7894 -5.3469 -2.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0077 -3.8579 -2.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1039 -3.1872 -2.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3854 -3.8335 -1.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 -1.6693 -2.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0520 -1.1508 -0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7236 0.3804 -0.4125 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8838 1.1289 -1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 0.7604 -1.0541 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7781 -0.2966 -0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0587 -0.0827 -1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5181 1.3309 -1.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 2.3694 -1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3814 3.7427 -1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2509 2.2106 -0.7047 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5306 3.2911 -1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1325 2.4638 0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2382 2.1543 1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6972 0.7150 1.1230 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0276 0.4781 1.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4701 -2.5684 1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1741 -2.8391 2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1414 -3.9705 2.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4499 -3.6036 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4912 -6.5684 3.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2025 -8.1461 -1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6596 -8.5208 -0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8544 -5.9498 -0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2243 -5.5839 -3.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7233 -5.9060 -2.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 -3.2861 -2.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4171 -4.9092 -1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2366 -3.3957 -2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5318 -3.6791 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9757 -1.2876 -2.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 -1.2951 -2.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3592 -1.7490 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0392 -1.3573 -0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7082 1.2120 -2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8372 0.6017 -0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0606 2.1283 -0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4288 0.7244 -2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0011 -0.2761 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4524 -1.3133 -0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9113 -0.3817 -2.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8422 -0.7299 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5551 1.4938 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4717 3.6957 -1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1771 4.2375 -0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0121 4.3728 -1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5819 3.3465 -1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4676 3.1169 -2.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1488 4.2992 -1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3671 3.5099 1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8790 1.8644 1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1820 2.3098 2.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9749 2.8789 1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9655 0.0468 1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9293 0.7329 2.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3338 -0.5705 1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8356 1.0918 1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 5 6 2 0 21 19 1 0 27 29 1 0 29 30 1 0 30 31 1 0 31 19 1 0 9 10 1 0 27 28 1 6 23 24 1 0 19 20 1 6 3 4 2 0 19 18 1 0 6 7 1 0 18 17 1 0 7 9 2 0 17 15 1 0 9 3 1 0 15 16 1 0 23 22 1 0 15 14 2 0 24 25 2 0 14 13 1 0 13 10 1 0 25 27 1 0 10 11 1 0 31 32 1 0 21 22 1 0 21 27 1 0 11 12 2 0 7 8 1 0 11 40 1 0 4 5 1 0 25 26 1 0 3 2 1 0 21 54 1 6 5 37 1 0 8 38 1 0 8 39 1 0 2 36 1 0 1 33 1 0 1 34 1 0 1 35 1 0 23 57 1 0 23 58 1 0 24 59 1 0 22 55 1 0 22 56 1 0 29 66 1 0 29 67 1 0 30 68 1 0 30 69 1 0 31 70 1 1 28 63 1 0 28 64 1 0 28 65 1 0 20 51 1 0 20 52 1 0 20 53 1 0 18 49 1 0 18 50 1 0 17 47 1 0 17 48 1 0 16 44 1 0 16 45 1 0 16 46 1 0 14 43 1 0 13 41 1 0 13 42 1 0 32 71 1 0 32 72 1 0 32 73 1 0 26 60 1 0 26 61 1 0 26 62 1 0 M END PDB for NP0043281 (axistatin 2)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 0.729 -3.341 2.125 0.00 0.00 C+0 HETATM 2 N UNK 0 0.460 -4.110 0.932 0.00 0.00 N+0 HETATM 3 C UNK 0 -0.443 -5.172 0.997 0.00 0.00 C+0 HETATM 4 N UNK 0 -1.064 -5.411 2.166 0.00 0.00 N+0 HETATM 5 C UNK 0 -1.973 -6.393 2.176 0.00 0.00 C+0 HETATM 6 N UNK 0 -2.307 -7.180 1.146 0.00 0.00 N+0 HETATM 7 C UNK 0 -1.640 -6.967 0.004 0.00 0.00 C+0 HETATM 8 N UNK 0 -1.960 -7.837 -1.027 0.00 0.00 N+0 HETATM 9 C UNK 0 -0.688 -5.956 -0.139 0.00 0.00 C+0 HETATM 10 N UNK 0 -0.007 -5.726 -1.377 0.00 0.00 N+0 HETATM 11 C UNK 0 1.374 -5.656 -1.418 0.00 0.00 C+0 HETATM 12 O UNK 0 2.044 -5.333 -2.393 0.00 0.00 O+0 HETATM 13 C UNK 0 -0.789 -5.347 -2.548 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.008 -3.858 -2.493 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.104 -3.187 -2.083 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.385 -3.833 -1.629 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.088 -1.669 -2.037 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.052 -1.151 -0.586 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.724 0.380 -0.413 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.884 1.129 -1.121 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.307 0.760 -1.054 0.00 0.00 C+0 HETATM 22 C UNK 0 0.778 -0.297 -0.706 0.00 0.00 C+0 HETATM 23 C UNK 0 2.059 -0.083 -1.499 0.00 0.00 C+0 HETATM 24 C UNK 0 2.518 1.331 -1.464 0.00 0.00 C+0 HETATM 25 C UNK 0 1.749 2.369 -1.091 0.00 0.00 C+0 HETATM 26 C UNK 0 2.381 3.743 -1.039 0.00 0.00 C+0 HETATM 27 C UNK 0 0.251 2.211 -0.705 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.531 3.291 -1.490 0.00 0.00 C+0 HETATM 29 C UNK 0 0.133 2.464 0.816 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.238 2.154 1.404 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.697 0.715 1.123 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.028 0.478 1.856 0.00 0.00 C+0 HETATM 33 H UNK 0 1.470 -2.568 1.897 0.00 0.00 H+0 HETATM 34 H UNK 0 -0.174 -2.839 2.487 0.00 0.00 H+0 HETATM 35 H UNK 0 1.141 -3.970 2.920 0.00 0.00 H+0 HETATM 36 H UNK 0 0.450 -3.604 0.053 0.00 0.00 H+0 HETATM 37 H UNK 0 -2.491 -6.568 3.113 0.00 0.00 H+0 HETATM 38 H UNK 0 -1.202 -8.146 -1.620 0.00 0.00 H+0 HETATM 39 H UNK 0 -2.660 -8.521 -0.766 0.00 0.00 H+0 HETATM 40 H UNK 0 1.854 -5.950 -0.468 0.00 0.00 H+0 HETATM 41 H UNK 0 -0.224 -5.584 -3.457 0.00 0.00 H+0 HETATM 42 H UNK 0 -1.723 -5.906 -2.611 0.00 0.00 H+0 HETATM 43 H UNK 0 -0.134 -3.286 -2.809 0.00 0.00 H+0 HETATM 44 H UNK 0 -3.417 -4.909 -1.812 0.00 0.00 H+0 HETATM 45 H UNK 0 -4.237 -3.396 -2.160 0.00 0.00 H+0 HETATM 46 H UNK 0 -3.532 -3.679 -0.555 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.976 -1.288 -2.555 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.229 -1.295 -2.603 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.359 -1.749 0.018 0.00 0.00 H+0 HETATM 50 H UNK 0 -3.039 -1.357 -0.153 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.708 1.212 -2.199 0.00 0.00 H+0 HETATM 52 H UNK 0 -3.837 0.602 -0.993 0.00 0.00 H+0 HETATM 53 H UNK 0 -3.061 2.128 -0.723 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.429 0.724 -2.147 0.00 0.00 H+0 HETATM 55 H UNK 0 1.001 -0.276 0.368 0.00 0.00 H+0 HETATM 56 H UNK 0 0.452 -1.313 -0.933 0.00 0.00 H+0 HETATM 57 H UNK 0 1.911 -0.382 -2.544 0.00 0.00 H+0 HETATM 58 H UNK 0 2.842 -0.730 -1.088 0.00 0.00 H+0 HETATM 59 H UNK 0 3.555 1.494 -1.751 0.00 0.00 H+0 HETATM 60 H UNK 0 3.472 3.696 -1.141 0.00 0.00 H+0 HETATM 61 H UNK 0 2.177 4.237 -0.086 0.00 0.00 H+0 HETATM 62 H UNK 0 2.012 4.373 -1.854 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.582 3.346 -1.222 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.468 3.117 -2.570 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.149 4.299 -1.294 0.00 0.00 H+0 HETATM 66 H UNK 0 0.367 3.510 1.051 0.00 0.00 H+0 HETATM 67 H UNK 0 0.879 1.864 1.355 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.182 2.310 2.489 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.975 2.879 1.041 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.966 0.047 1.598 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.929 0.733 2.918 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.334 -0.571 1.815 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.836 1.092 1.446 0.00 0.00 H+0 CONECT 1 2 33 34 35 CONECT 2 1 3 36 CONECT 3 4 9 2 CONECT 4 3 5 CONECT 5 6 4 37 CONECT 6 5 7 CONECT 7 6 9 8 CONECT 8 7 38 39 CONECT 9 10 7 3 CONECT 10 9 13 11 CONECT 11 10 12 40 CONECT 12 11 CONECT 13 14 10 41 42 CONECT 14 15 13 43 CONECT 15 17 16 14 CONECT 16 15 44 45 46 CONECT 17 18 15 47 48 CONECT 18 19 17 49 50 CONECT 19 21 31 20 18 CONECT 20 19 51 52 53 CONECT 21 19 22 27 54 CONECT 22 23 21 55 56 CONECT 23 24 22 57 58 CONECT 24 23 25 59 CONECT 25 24 27 26 CONECT 26 25 60 61 62 CONECT 27 29 28 25 21 CONECT 28 27 63 64 65 CONECT 29 27 30 66 67 CONECT 30 29 31 68 69 CONECT 31 30 19 32 70 CONECT 32 31 71 72 73 CONECT 33 1 CONECT 34 1 CONECT 35 1 CONECT 36 2 CONECT 37 5 CONECT 38 8 CONECT 39 8 CONECT 40 11 CONECT 41 13 CONECT 42 13 CONECT 43 14 CONECT 44 16 CONECT 45 16 CONECT 46 16 CONECT 47 17 CONECT 48 17 CONECT 49 18 CONECT 50 18 CONECT 51 20 CONECT 52 20 CONECT 53 20 CONECT 54 21 CONECT 55 22 CONECT 56 22 CONECT 57 23 CONECT 58 23 CONECT 59 24 CONECT 60 26 CONECT 61 26 CONECT 62 26 CONECT 63 28 CONECT 64 28 CONECT 65 28 CONECT 66 29 CONECT 67 29 CONECT 68 30 CONECT 69 30 CONECT 70 31 CONECT 71 32 CONECT 72 32 CONECT 73 32 MASTER 0 0 0 0 0 0 0 0 73 0 150 0 END SMILES for NP0043281 (axistatin 2)[H]N([H])C1=C(N(C([H])=O)C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C(=C([H])C([H])([H])C([H])([H])[C@@]23[H])C([H])([H])[H])C([H])([H])[H])C(=NC([H])=N1)N([H])C([H])([H])[H] INCHI for NP0043281 (axistatin 2)InChI=1S/C26H41N5O/c1-18(12-15-31(17-32)22-23(27)29-16-30-24(22)28-6)10-13-25(4)20(3)11-14-26(5)19(2)8-7-9-21(25)26/h8,12,16-17,20-21H,7,9-11,13-15H2,1-6H3,(H3,27,28,29,30)/b18-12+/t20-,21+,25+,26+/m1/s1 3D Structure for NP0043281 (axistatin 2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C26H41N5O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 439.6480 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 439.33111 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | N-[(2E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]-N-[4-amino-6-(methylamino)pyrimidin-5-yl]formamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | N-[(2E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]-N-[4-amino-6-(methylamino)pyrimidin-5-yl]formamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]N([H])C1=C(N(C([H])=O)C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C(=C([H])C([H])([H])C([H])([H])[C@@]23[H])C([H])([H])[H])C([H])([H])[H])C(=NC([H])=N1)N([H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C26H41N5O/c1-18(12-15-31(17-32)22-23(27)29-16-30-24(22)28-6)10-13-25(4)20(3)11-14-26(5)19(2)8-7-9-21(25)26/h8,12,16-17,20-21H,7,9-11,13-15H2,1-6H3,(H3,27,28,29,30)/b18-12+/t20-,21+,25+,26+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | SGKIRYPVJGUSPZ-BHIJVAKHSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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