Showing NP-Card for Isaridin B (NP0006750)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 03:41:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:55:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0006750 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Isaridin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Isaridin B is found in Isaria felina and Isaria sp.. It was first documented in 2004 (PMID: 17191864). Based on a literature review very few articles have been published on Isaridin B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0006750 (Isaridin B)Mrv1652307012119073D 107110 0 0 0 0 999 V2000 -5.7831 3.6668 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4522 4.2910 0.4127 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6333 5.8005 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4033 3.8733 -0.5329 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0379 2.4078 -0.5478 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9789 2.1788 -1.4913 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7819 2.8176 -1.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3111 3.2350 -2.6120 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 3.0286 -0.3126 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9546 1.8364 -0.2217 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2513 1.5443 1.1346 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4424 1.0010 1.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 0.3985 2.7334 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7813 1.0769 0.9523 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1340 2.5157 0.7996 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3732 2.9214 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5015 3.1984 -1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6550 3.6095 -1.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7749 3.7623 -0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7258 3.5051 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 3.0917 0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8678 0.2059 -0.1857 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2018 0.1207 -0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8415 -0.5689 -0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6398 -0.2788 -2.0224 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9906 -1.6216 -0.2039 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7060 -2.8334 0.3203 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6515 -2.5046 1.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5315 -3.5641 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8787 -1.9929 -1.0461 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1474 -2.6556 -2.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4826 -1.7646 -0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2424 -1.5309 -1.7182 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1395 -1.7564 0.6028 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7965 -3.0657 0.8728 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8560 -4.1867 0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2716 -4.6400 2.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6184 -5.7185 2.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9330 -6.3481 0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3627 -5.9065 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5105 -4.8471 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9434 -0.5825 0.8050 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2795 -0.3238 1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5049 0.1679 2.2632 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5056 -0.4511 0.3177 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7748 -1.6898 -0.4888 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2728 -2.8064 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9625 -1.2986 -1.3659 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2319 0.1247 -0.9369 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8624 0.5582 -0.6441 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1604 1.6229 -1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4042 2.0908 -2.3644 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0190 3.5865 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5300 4.3785 0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7987 2.7033 0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0489 4.1770 1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7752 6.3587 0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5239 6.0728 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8957 6.0681 -0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5612 4.2570 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4484 4.3977 -0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8079 2.1140 0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6425 3.0713 0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6068 3.9472 -0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7657 2.0789 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4035 0.9762 -0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4639 1.7732 1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5731 0.6633 1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1670 2.8989 1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3031 3.1510 0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5914 3.0692 -1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6476 3.8017 -2.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6799 4.0917 -1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6424 3.6407 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5394 2.8999 1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5648 -0.9326 -0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 0.5009 -1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9524 0.5834 -0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5027 -1.1596 0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9756 -3.5531 0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3336 -1.6936 1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2186 -3.4245 1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0515 -2.1958 2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0976 -4.5676 -0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5790 -2.9308 -1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5632 -3.7820 -0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1956 -2.6667 -2.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8658 -2.1458 -2.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4112 -3.7090 -2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2652 -1.7462 1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4687 -3.2805 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 -3.0779 1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5087 -4.1562 3.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0664 -6.0652 2.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6171 -7.1875 0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5958 -6.3873 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9430 -4.5286 -1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3117 0.2994 0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3896 -0.4405 1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9803 -1.9589 -1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3581 -2.6852 0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6929 -2.7490 1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0262 -3.7954 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8411 -1.9562 -1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6655 -1.2817 -2.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7249 0.7223 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8223 0.0590 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 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 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 26 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 34 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 5 1 0 0 0 0 21 16 1 0 0 0 0 41 36 1 0 0 0 0 50 45 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 2 56 1 1 0 0 0 3 57 1 0 0 0 0 3 58 1 0 0 0 0 3 59 1 0 0 0 0 4 60 1 0 0 0 0 4 61 1 0 0 0 0 5 62 1 1 0 0 0 9 63 1 0 0 0 0 9 64 1 0 0 0 0 10 65 1 0 0 0 0 10 66 1 0 0 0 0 11 67 1 0 0 0 0 14 68 1 1 0 0 0 15 69 1 0 0 0 0 15 70 1 0 0 0 0 17 71 1 0 0 0 0 18 72 1 0 0 0 0 19 73 1 0 0 0 0 20 74 1 0 0 0 0 21 75 1 0 0 0 0 23 76 1 0 0 0 0 23 77 1 0 0 0 0 23 78 1 0 0 0 0 26 79 1 1 0 0 0 27 80 1 1 0 0 0 28 81 1 0 0 0 0 28 82 1 0 0 0 0 28 83 1 0 0 0 0 29 84 1 0 0 0 0 29 85 1 0 0 0 0 29 86 1 0 0 0 0 31 87 1 0 0 0 0 31 88 1 0 0 0 0 31 89 1 0 0 0 0 34 90 1 1 0 0 0 35 91 1 0 0 0 0 35 92 1 0 0 0 0 37 93 1 0 0 0 0 38 94 1 0 0 0 0 39 95 1 0 0 0 0 40 96 1 0 0 0 0 41 97 1 0 0 0 0 42 98 1 0 0 0 0 45 99 1 1 0 0 0 46100 1 6 0 0 0 47101 1 0 0 0 0 47102 1 0 0 0 0 47103 1 0 0 0 0 48104 1 0 0 0 0 48105 1 0 0 0 0 49106 1 0 0 0 0 49107 1 0 0 0 0 M END 3D MOL for NP0006750 (Isaridin B)RDKit 3D 107110 0 0 0 0 0 0 0 0999 V2000 -5.7831 3.6668 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4522 4.2910 0.4127 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6333 5.8005 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4033 3.8733 -0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0379 2.4078 -0.5478 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9789 2.1788 -1.4913 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7819 2.8176 -1.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3111 3.2350 -2.6120 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 3.0286 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9546 1.8364 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2513 1.5443 1.1346 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4424 1.0010 1.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 0.3985 2.7334 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7813 1.0769 0.9523 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1340 2.5157 0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3732 2.9214 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5015 3.1984 -1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6550 3.6095 -1.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7749 3.7623 -0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7258 3.5051 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 3.0917 0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8678 0.2059 -0.1857 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2018 0.1207 -0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8415 -0.5689 -0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6398 -0.2788 -2.0224 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9906 -1.6216 -0.2039 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7060 -2.8334 0.3203 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6515 -2.5046 1.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5315 -3.5641 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8787 -1.9929 -1.0461 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1474 -2.6556 -2.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4826 -1.7646 -0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2424 -1.5309 -1.7182 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1395 -1.7564 0.6028 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7965 -3.0657 0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8560 -4.1867 0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2716 -4.6400 2.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6184 -5.7185 2.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9330 -6.3481 0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3627 -5.9065 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5105 -4.8471 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9434 -0.5825 0.8050 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2795 -0.3238 1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5049 0.1679 2.2632 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5056 -0.4511 0.3177 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7748 -1.6898 -0.4888 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2728 -2.8064 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9625 -1.2986 -1.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2319 0.1247 -0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8624 0.5582 -0.6441 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1604 1.6229 -1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4042 2.0908 -2.3644 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0190 3.5865 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5300 4.3785 0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7987 2.7033 0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0489 4.1770 1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7752 6.3587 0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5239 6.0728 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8957 6.0681 -0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5612 4.2570 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4484 4.3977 -0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8079 2.1140 0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6425 3.0713 0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6068 3.9472 -0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7657 2.0789 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4035 0.9762 -0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4639 1.7732 1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5731 0.6633 1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1670 2.8989 1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3031 3.1510 0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5914 3.0692 -1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6476 3.8017 -2.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6799 4.0917 -1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6424 3.6407 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5394 2.8999 1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5648 -0.9326 -0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 0.5009 -1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9524 0.5834 -0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5027 -1.1596 0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9756 -3.5531 0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3336 -1.6936 1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2186 -3.4245 1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0515 -2.1958 2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0976 -4.5676 -0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5790 -2.9308 -1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5632 -3.7820 -0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1956 -2.6667 -2.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8658 -2.1458 -2.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4112 -3.7090 -2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2652 -1.7462 1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4687 -3.2805 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 -3.0779 1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5087 -4.1562 3.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0664 -6.0652 2.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6171 -7.1875 0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5958 -6.3873 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9430 -4.5286 -1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3117 0.2994 0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3896 -0.4405 1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9803 -1.9589 -1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3581 -2.6852 0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6929 -2.7490 1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0262 -3.7954 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8411 -1.9562 -1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6655 -1.2817 -2.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7249 0.7223 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8223 0.0590 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 14 22 1 0 22 23 1 0 22 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 26 30 1 0 30 31 1 0 30 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 34 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 5 1 0 21 16 1 0 41 36 1 0 50 45 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 1 3 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 1 9 63 1 0 9 64 1 0 10 65 1 0 10 66 1 0 11 67 1 0 14 68 1 1 15 69 1 0 15 70 1 0 17 71 1 0 18 72 1 0 19 73 1 0 20 74 1 0 21 75 1 0 23 76 1 0 23 77 1 0 23 78 1 0 26 79 1 1 27 80 1 1 28 81 1 0 28 82 1 0 28 83 1 0 29 84 1 0 29 85 1 0 29 86 1 0 31 87 1 0 31 88 1 0 31 89 1 0 34 90 1 1 35 91 1 0 35 92 1 0 37 93 1 0 38 94 1 0 39 95 1 0 40 96 1 0 41 97 1 0 42 98 1 0 45 99 1 1 46100 1 6 47101 1 0 47102 1 0 47103 1 0 48104 1 0 48105 1 0 49106 1 0 49107 1 0 M END 3D SDF for NP0006750 (Isaridin B)Mrv1652307012119073D 107110 0 0 0 0 999 V2000 -5.7831 3.6668 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4522 4.2910 0.4127 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6333 5.8005 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4033 3.8733 -0.5329 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0379 2.4078 -0.5478 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9789 2.1788 -1.4913 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7819 2.8176 -1.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3111 3.2350 -2.6120 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 3.0286 -0.3126 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9546 1.8364 -0.2217 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2513 1.5443 1.1346 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4424 1.0010 1.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 0.3985 2.7334 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7813 1.0769 0.9523 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1340 2.5157 0.7996 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3732 2.9214 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5015 3.1984 -1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6550 3.6095 -1.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7749 3.7623 -0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7258 3.5051 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 3.0917 0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8678 0.2059 -0.1857 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2018 0.1207 -0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8415 -0.5689 -0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6398 -0.2788 -2.0224 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9906 -1.6216 -0.2039 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7060 -2.8334 0.3203 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6515 -2.5046 1.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5315 -3.5641 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8787 -1.9929 -1.0461 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1474 -2.6556 -2.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4826 -1.7646 -0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2424 -1.5309 -1.7182 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1395 -1.7564 0.6028 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7965 -3.0657 0.8728 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8560 -4.1867 0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2716 -4.6400 2.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6184 -5.7185 2.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9330 -6.3481 0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3627 -5.9065 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5105 -4.8471 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9434 -0.5825 0.8050 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2795 -0.3238 1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5049 0.1679 2.2632 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5056 -0.4511 0.3177 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7748 -1.6898 -0.4888 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2728 -2.8064 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9625 -1.2986 -1.3659 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2319 0.1247 -0.9369 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8624 0.5582 -0.6441 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1604 1.6229 -1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4042 2.0908 -2.3644 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0190 3.5865 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5300 4.3785 0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7987 2.7033 0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0489 4.1770 1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7752 6.3587 0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5239 6.0728 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8957 6.0681 -0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5612 4.2570 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4484 4.3977 -0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8079 2.1140 0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6425 3.0713 0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6068 3.9472 -0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7657 2.0789 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4035 0.9762 -0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4639 1.7732 1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5731 0.6633 1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1670 2.8989 1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3031 3.1510 0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5914 3.0692 -1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6476 3.8017 -2.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6799 4.0917 -1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6424 3.6407 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5394 2.8999 1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5648 -0.9326 -0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 0.5009 -1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9524 0.5834 -0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5027 -1.1596 0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9756 -3.5531 0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3336 -1.6936 1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2186 -3.4245 1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0515 -2.1958 2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0976 -4.5676 -0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5790 -2.9308 -1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5632 -3.7820 -0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1956 -2.6667 -2.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8658 -2.1458 -2.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4112 -3.7090 -2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2652 -1.7462 1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4687 -3.2805 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 -3.0779 1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5087 -4.1562 3.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0664 -6.0652 2.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6171 -7.1875 0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5958 -6.3873 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9430 -4.5286 -1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3117 0.2994 0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3896 -0.4405 1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9803 -1.9589 -1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3581 -2.6852 0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6929 -2.7490 1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0262 -3.7954 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8411 -1.9562 -1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6655 -1.2817 -2.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7249 0.7223 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8223 0.0590 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 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 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 26 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 34 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 5 1 0 0 0 0 21 16 1 0 0 0 0 41 36 1 0 0 0 0 50 45 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 2 56 1 1 0 0 0 3 57 1 0 0 0 0 3 58 1 0 0 0 0 3 59 1 0 0 0 0 4 60 1 0 0 0 0 4 61 1 0 0 0 0 5 62 1 1 0 0 0 9 63 1 0 0 0 0 9 64 1 0 0 0 0 10 65 1 0 0 0 0 10 66 1 0 0 0 0 11 67 1 0 0 0 0 14 68 1 1 0 0 0 15 69 1 0 0 0 0 15 70 1 0 0 0 0 17 71 1 0 0 0 0 18 72 1 0 0 0 0 19 73 1 0 0 0 0 20 74 1 0 0 0 0 21 75 1 0 0 0 0 23 76 1 0 0 0 0 23 77 1 0 0 0 0 23 78 1 0 0 0 0 26 79 1 1 0 0 0 27 80 1 1 0 0 0 28 81 1 0 0 0 0 28 82 1 0 0 0 0 28 83 1 0 0 0 0 29 84 1 0 0 0 0 29 85 1 0 0 0 0 29 86 1 0 0 0 0 31 87 1 0 0 0 0 31 88 1 0 0 0 0 31 89 1 0 0 0 0 34 90 1 1 0 0 0 35 91 1 0 0 0 0 35 92 1 0 0 0 0 37 93 1 0 0 0 0 38 94 1 0 0 0 0 39 95 1 0 0 0 0 40 96 1 0 0 0 0 41 97 1 0 0 0 0 42 98 1 0 0 0 0 45 99 1 1 0 0 0 46100 1 6 0 0 0 47101 1 0 0 0 0 47102 1 0 0 0 0 47103 1 0 0 0 0 48104 1 0 0 0 0 48105 1 0 0 0 0 49106 1 0 0 0 0 49107 1 0 0 0 0 M END > <DATABASE_ID> NP0006750 > <DATABASE_NAME> NP-MRD > <SMILES> [H]N1C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(OC(=O)C([H])([H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C40H55N5O7/c1-25(2)22-32-39(50)45-21-19-27(5)35(45)37(48)42-30(23-28-14-10-8-11-15-28)38(49)44(7)34(26(3)4)40(51)43(6)31(24-29-16-12-9-13-17-29)36(47)41-20-18-33(46)52-32/h8-17,25-27,30-32,34-35H,18-24H2,1-7H3,(H,41,47)(H,42,48)/t27-,30-,31-,32-,34-,35-/m0/s1 > <INCHI_KEY> CYKMKVMZXCFAKS-GPUGIWAMSA-N > <FORMULA> C40H55N5O7 > <MOLECULAR_WEIGHT> 717.908 > <EXACT_MASS> 717.410149131 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 107 > <JCHEM_AVERAGE_POLARIZABILITY> 77.8267969479584 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3S,6S,9S,16S,21S,21aS)-3,9-dibenzyl-5,8,21-trimethyl-16-(2-methylpropyl)-6-(propan-2-yl)-icosahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone > <ALOGPS_LOGP> 3.92 > <JCHEM_LOGP> 3.717543762333332 > <ALOGPS_LOGS> -4.76 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 15.287805562258907 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.448843078315104 > <JCHEM_PKA_STRONGEST_BASIC> -3.1107365946466046 > <JCHEM_POLAR_SURFACE_AREA> 145.43 > <JCHEM_REFRACTIVITY> 195.90140000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.25e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (3S,6S,9S,16S,21S,21aS)-3,9-dibenzyl-6-isopropyl-5,8,21-trimethyl-16-(2-methylpropyl)-dodecahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0006750 (Isaridin B)RDKit 3D 107110 0 0 0 0 0 0 0 0999 V2000 -5.7831 3.6668 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4522 4.2910 0.4127 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6333 5.8005 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4033 3.8733 -0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0379 2.4078 -0.5478 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9789 2.1788 -1.4913 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7819 2.8176 -1.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3111 3.2350 -2.6120 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 3.0286 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9546 1.8364 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2513 1.5443 1.1346 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4424 1.0010 1.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 0.3985 2.7334 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7813 1.0769 0.9523 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1340 2.5157 0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3732 2.9214 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5015 3.1984 -1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6550 3.6095 -1.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7749 3.7623 -0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7258 3.5051 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 3.0917 0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8678 0.2059 -0.1857 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2018 0.1207 -0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8415 -0.5689 -0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6398 -0.2788 -2.0224 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9906 -1.6216 -0.2039 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7060 -2.8334 0.3203 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6515 -2.5046 1.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5315 -3.5641 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8787 -1.9929 -1.0461 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1474 -2.6556 -2.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4826 -1.7646 -0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2424 -1.5309 -1.7182 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1395 -1.7564 0.6028 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7965 -3.0657 0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8560 -4.1867 0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2716 -4.6400 2.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6184 -5.7185 2.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9330 -6.3481 0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3627 -5.9065 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5105 -4.8471 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9434 -0.5825 0.8050 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2795 -0.3238 1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5049 0.1679 2.2632 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5056 -0.4511 0.3177 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7748 -1.6898 -0.4888 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2728 -2.8064 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9625 -1.2986 -1.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2319 0.1247 -0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8624 0.5582 -0.6441 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1604 1.6229 -1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4042 2.0908 -2.3644 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0190 3.5865 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5300 4.3785 0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7987 2.7033 0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0489 4.1770 1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7752 6.3587 0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5239 6.0728 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8957 6.0681 -0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5612 4.2570 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4484 4.3977 -0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8079 2.1140 0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6425 3.0713 0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6068 3.9472 -0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7657 2.0789 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4035 0.9762 -0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4639 1.7732 1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5731 0.6633 1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1670 2.8989 1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3031 3.1510 0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5914 3.0692 -1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6476 3.8017 -2.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6799 4.0917 -1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6424 3.6407 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5394 2.8999 1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5648 -0.9326 -0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 0.5009 -1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9524 0.5834 -0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5027 -1.1596 0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9756 -3.5531 0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3336 -1.6936 1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2186 -3.4245 1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0515 -2.1958 2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0976 -4.5676 -0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5790 -2.9308 -1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5632 -3.7820 -0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1956 -2.6667 -2.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8658 -2.1458 -2.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4112 -3.7090 -2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2652 -1.7462 1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4687 -3.2805 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 -3.0779 1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5087 -4.1562 3.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0664 -6.0652 2.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6171 -7.1875 0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5958 -6.3873 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9430 -4.5286 -1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3117 0.2994 0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3896 -0.4405 1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9803 -1.9589 -1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3581 -2.6852 0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6929 -2.7490 1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0262 -3.7954 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8411 -1.9562 -1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6655 -1.2817 -2.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7249 0.7223 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8223 0.0590 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 14 22 1 0 22 23 1 0 22 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 26 30 1 0 30 31 1 0 30 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 34 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 5 1 0 21 16 1 0 41 36 1 0 50 45 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 1 3 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 1 9 63 1 0 9 64 1 0 10 65 1 0 10 66 1 0 11 67 1 0 14 68 1 1 15 69 1 0 15 70 1 0 17 71 1 0 18 72 1 0 19 73 1 0 20 74 1 0 21 75 1 0 23 76 1 0 23 77 1 0 23 78 1 0 26 79 1 1 27 80 1 1 28 81 1 0 28 82 1 0 28 83 1 0 29 84 1 0 29 85 1 0 29 86 1 0 31 87 1 0 31 88 1 0 31 89 1 0 34 90 1 1 35 91 1 0 35 92 1 0 37 93 1 0 38 94 1 0 39 95 1 0 40 96 1 0 41 97 1 0 42 98 1 0 45 99 1 1 46100 1 6 47101 1 0 47102 1 0 47103 1 0 48104 1 0 48105 1 0 49106 1 0 49107 1 0 M END PDB for NP0006750 (Isaridin B)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 -5.783 3.667 0.234 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.452 4.291 0.413 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.633 5.801 0.252 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.403 3.873 -0.533 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.038 2.408 -0.548 0.00 0.00 C+0 HETATM 6 O UNK 0 -1.979 2.179 -1.491 0.00 0.00 O+0 HETATM 7 C UNK 0 -0.782 2.818 -1.541 0.00 0.00 C+0 HETATM 8 O UNK 0 -0.311 3.235 -2.612 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.013 3.029 -0.313 0.00 0.00 C+0 HETATM 10 C UNK 0 0.955 1.836 -0.222 0.00 0.00 C+0 HETATM 11 N UNK 0 1.251 1.544 1.135 0.00 0.00 N+0 HETATM 12 C UNK 0 2.442 1.001 1.630 0.00 0.00 C+0 HETATM 13 O UNK 0 2.405 0.399 2.733 0.00 0.00 O+0 HETATM 14 C UNK 0 3.781 1.077 0.952 0.00 0.00 C+0 HETATM 15 C UNK 0 4.134 2.516 0.800 0.00 0.00 C+0 HETATM 16 C UNK 0 5.373 2.921 0.183 0.00 0.00 C+0 HETATM 17 C UNK 0 5.502 3.198 -1.163 0.00 0.00 C+0 HETATM 18 C UNK 0 6.655 3.610 -1.767 0.00 0.00 C+0 HETATM 19 C UNK 0 7.775 3.762 -0.993 0.00 0.00 C+0 HETATM 20 C UNK 0 7.726 3.505 0.358 0.00 0.00 C+0 HETATM 21 C UNK 0 6.547 3.092 0.938 0.00 0.00 C+0 HETATM 22 N UNK 0 3.868 0.206 -0.186 0.00 0.00 N+0 HETATM 23 C UNK 0 5.202 0.121 -0.817 0.00 0.00 C+0 HETATM 24 C UNK 0 2.841 -0.569 -0.772 0.00 0.00 C+0 HETATM 25 O UNK 0 2.640 -0.279 -2.022 0.00 0.00 O+0 HETATM 26 C UNK 0 1.991 -1.622 -0.204 0.00 0.00 C+0 HETATM 27 C UNK 0 2.706 -2.833 0.320 0.00 0.00 C+0 HETATM 28 C UNK 0 3.652 -2.505 1.489 0.00 0.00 C+0 HETATM 29 C UNK 0 3.531 -3.564 -0.733 0.00 0.00 C+0 HETATM 30 N UNK 0 0.879 -1.993 -1.046 0.00 0.00 N+0 HETATM 31 C UNK 0 1.147 -2.656 -2.345 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.483 -1.765 -0.708 0.00 0.00 C+0 HETATM 33 O UNK 0 -1.242 -1.531 -1.718 0.00 0.00 O+0 HETATM 34 C UNK 0 -1.139 -1.756 0.603 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.797 -3.066 0.873 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.856 -4.187 0.914 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.272 -4.640 2.095 0.00 0.00 C+0 HETATM 38 C UNK 0 0.618 -5.718 2.063 0.00 0.00 C+0 HETATM 39 C UNK 0 0.933 -6.348 0.880 0.00 0.00 C+0 HETATM 40 C UNK 0 0.363 -5.907 -0.277 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.510 -4.847 -0.240 0.00 0.00 C+0 HETATM 42 N UNK 0 -1.943 -0.583 0.805 0.00 0.00 N+0 HETATM 43 C UNK 0 -3.280 -0.324 1.051 0.00 0.00 C+0 HETATM 44 O UNK 0 -3.505 0.168 2.263 0.00 0.00 O+0 HETATM 45 C UNK 0 -4.506 -0.451 0.318 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.775 -1.690 -0.489 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.273 -2.806 0.403 0.00 0.00 C+0 HETATM 48 C UNK 0 -5.963 -1.299 -1.366 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.232 0.125 -0.937 0.00 0.00 C+0 HETATM 50 N UNK 0 -4.862 0.558 -0.644 0.00 0.00 N+0 HETATM 51 C UNK 0 -4.160 1.623 -1.182 0.00 0.00 C+0 HETATM 52 O UNK 0 -4.404 2.091 -2.364 0.00 0.00 O+0 HETATM 53 H UNK 0 -6.019 3.587 -0.841 0.00 0.00 H+0 HETATM 54 H UNK 0 -6.530 4.378 0.713 0.00 0.00 H+0 HETATM 55 H UNK 0 -5.799 2.703 0.775 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.049 4.177 1.452 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.775 6.359 0.638 0.00 0.00 H+0 HETATM 58 H UNK 0 -5.524 6.073 0.876 0.00 0.00 H+0 HETATM 59 H UNK 0 -4.896 6.068 -0.784 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.561 4.257 -1.576 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.448 4.398 -0.215 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.808 2.114 0.464 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.643 3.071 0.601 0.00 0.00 H+0 HETATM 64 H UNK 0 0.607 3.947 -0.428 0.00 0.00 H+0 HETATM 65 H UNK 0 1.766 2.079 -0.896 0.00 0.00 H+0 HETATM 66 H UNK 0 0.404 0.976 -0.674 0.00 0.00 H+0 HETATM 67 H UNK 0 0.464 1.773 1.828 0.00 0.00 H+0 HETATM 68 H UNK 0 4.573 0.663 1.670 0.00 0.00 H+0 HETATM 69 H UNK 0 4.167 2.899 1.901 0.00 0.00 H+0 HETATM 70 H UNK 0 3.303 3.151 0.394 0.00 0.00 H+0 HETATM 71 H UNK 0 4.591 3.069 -1.765 0.00 0.00 H+0 HETATM 72 H UNK 0 6.648 3.802 -2.838 0.00 0.00 H+0 HETATM 73 H UNK 0 8.680 4.092 -1.503 0.00 0.00 H+0 HETATM 74 H UNK 0 8.642 3.641 0.934 0.00 0.00 H+0 HETATM 75 H UNK 0 6.539 2.900 1.988 0.00 0.00 H+0 HETATM 76 H UNK 0 5.565 -0.933 -0.922 0.00 0.00 H+0 HETATM 77 H UNK 0 5.120 0.501 -1.831 0.00 0.00 H+0 HETATM 78 H UNK 0 5.952 0.583 -0.158 0.00 0.00 H+0 HETATM 79 H UNK 0 1.503 -1.160 0.723 0.00 0.00 H+0 HETATM 80 H UNK 0 1.976 -3.553 0.717 0.00 0.00 H+0 HETATM 81 H UNK 0 4.334 -1.694 1.208 0.00 0.00 H+0 HETATM 82 H UNK 0 4.219 -3.425 1.773 0.00 0.00 H+0 HETATM 83 H UNK 0 3.051 -2.196 2.354 0.00 0.00 H+0 HETATM 84 H UNK 0 3.098 -4.568 -0.883 0.00 0.00 H+0 HETATM 85 H UNK 0 3.579 -2.931 -1.618 0.00 0.00 H+0 HETATM 86 H UNK 0 4.563 -3.782 -0.324 0.00 0.00 H+0 HETATM 87 H UNK 0 0.196 -2.667 -2.949 0.00 0.00 H+0 HETATM 88 H UNK 0 1.866 -2.146 -2.966 0.00 0.00 H+0 HETATM 89 H UNK 0 1.411 -3.709 -2.233 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.265 -1.746 1.359 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.469 -3.281 -0.012 0.00 0.00 H+0 HETATM 92 H UNK 0 -2.366 -3.078 1.825 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.509 -4.156 3.033 0.00 0.00 H+0 HETATM 94 H UNK 0 1.066 -6.065 2.970 0.00 0.00 H+0 HETATM 95 H UNK 0 1.617 -7.188 0.806 0.00 0.00 H+0 HETATM 96 H UNK 0 0.596 -6.387 -1.220 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.943 -4.529 -1.196 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.312 0.299 0.763 0.00 0.00 H+0 HETATM 99 H UNK 0 -5.390 -0.441 1.054 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.980 -1.959 -1.177 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.358 -2.685 0.575 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.693 -2.749 1.349 0.00 0.00 H+0 HETATM 103 H UNK 0 -5.026 -3.795 -0.041 0.00 0.00 H+0 HETATM 104 H UNK 0 -6.841 -1.956 -1.213 0.00 0.00 H+0 HETATM 105 H UNK 0 -5.665 -1.282 -2.446 0.00 0.00 H+0 HETATM 106 H UNK 0 -6.725 0.722 -1.699 0.00 0.00 H+0 HETATM 107 H UNK 0 -6.822 0.059 0.017 0.00 0.00 H+0 CONECT 1 2 53 54 55 CONECT 2 1 3 4 56 CONECT 3 2 57 58 59 CONECT 4 2 5 60 61 CONECT 5 4 6 51 62 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 63 64 CONECT 10 9 11 65 66 CONECT 11 10 12 67 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 22 68 CONECT 15 14 16 69 70 CONECT 16 15 17 21 CONECT 17 16 18 71 CONECT 18 17 19 72 CONECT 19 18 20 73 CONECT 20 19 21 74 CONECT 21 20 16 75 CONECT 22 14 23 24 CONECT 23 22 76 77 78 CONECT 24 22 25 26 CONECT 25 24 CONECT 26 24 27 30 79 CONECT 27 26 28 29 80 CONECT 28 27 81 82 83 CONECT 29 27 84 85 86 CONECT 30 26 31 32 CONECT 31 30 87 88 89 CONECT 32 30 33 34 CONECT 33 32 CONECT 34 32 35 42 90 CONECT 35 34 36 91 92 CONECT 36 35 37 41 CONECT 37 36 38 93 CONECT 38 37 39 94 CONECT 39 38 40 95 CONECT 40 39 41 96 CONECT 41 40 36 97 CONECT 42 34 43 98 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 50 99 CONECT 46 45 47 48 100 CONECT 47 46 101 102 103 CONECT 48 46 49 104 105 CONECT 49 48 50 106 107 CONECT 50 49 51 45 CONECT 51 50 52 5 CONECT 52 51 CONECT 53 1 CONECT 54 1 CONECT 55 1 CONECT 56 2 CONECT 57 3 CONECT 58 3 CONECT 59 3 CONECT 60 4 CONECT 61 4 CONECT 62 5 CONECT 63 9 CONECT 64 9 CONECT 65 10 CONECT 66 10 CONECT 67 11 CONECT 68 14 CONECT 69 15 CONECT 70 15 CONECT 71 17 CONECT 72 18 CONECT 73 19 CONECT 74 20 CONECT 75 21 CONECT 76 23 CONECT 77 23 CONECT 78 23 CONECT 79 26 CONECT 80 27 CONECT 81 28 CONECT 82 28 CONECT 83 28 CONECT 84 29 CONECT 85 29 CONECT 86 29 CONECT 87 31 CONECT 88 31 CONECT 89 31 CONECT 90 34 CONECT 91 35 CONECT 92 35 CONECT 93 37 CONECT 94 38 CONECT 95 39 CONECT 96 40 CONECT 97 41 CONECT 98 42 CONECT 99 45 CONECT 100 46 CONECT 101 47 CONECT 102 47 CONECT 103 47 CONECT 104 48 CONECT 105 48 CONECT 106 49 CONECT 107 49 MASTER 0 0 0 0 0 0 0 0 107 0 220 0 END SMILES for NP0006750 (Isaridin B)[H]N1C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(OC(=O)C([H])([H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0006750 (Isaridin B)InChI=1S/C40H55N5O7/c1-25(2)22-32-39(50)45-21-19-27(5)35(45)37(48)42-30(23-28-14-10-8-11-15-28)38(49)44(7)34(26(3)4)40(51)43(6)31(24-29-16-12-9-13-17-29)36(47)41-20-18-33(46)52-32/h8-17,25-27,30-32,34-35H,18-24H2,1-7H3,(H,41,47)(H,42,48)/t27-,30-,31-,32-,34-,35-/m0/s1 3D Structure for NP0006750 (Isaridin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C40H55N5O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 717.9080 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 717.41015 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3S,6S,9S,16S,21S,21aS)-3,9-dibenzyl-5,8,21-trimethyl-16-(2-methylpropyl)-6-(propan-2-yl)-icosahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3S,6S,9S,16S,21S,21aS)-3,9-dibenzyl-6-isopropyl-5,8,21-trimethyl-16-(2-methylpropyl)-dodecahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)C[C@@H]1OC(=O)CCNC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2[C@@H](C)CCN2C1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C40H55N5O7/c1-25(2)22-32-39(50)45-21-19-27(5)35(45)37(48)42-30(23-28-14-10-8-11-15-28)38(49)44(7)34(26(3)4)40(51)43(6)31(24-29-16-12-9-13-17-29)36(47)41-20-18-33(46)52-32/h8-17,25-27,30-32,34-35H,18-24H2,1-7H3,(H,41,47)(H,42,48)/t27-,30-,31-,32-,34-,35-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | CYKMKVMZXCFAKS-GPUGIWAMSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA003993 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00039422 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 34219442 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 90680632 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|