You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on NP-MRD.
Showing NP-Card for Clifednamide B (NP0009473)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 06:50:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:03:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0009473 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Clifednamide B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Clifednamide B is found in Streptomyces sp. It was first documented in 2010 (PMID: 20843016). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0009473 (Clifednamide B)Mrv1652306242106353D 73 77 0 0 0 0 999 V2000 -6.5938 0.8631 -1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1359 -0.1098 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7376 -0.2040 0.7399 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9515 -0.9424 -0.5681 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8007 0.0111 -0.7622 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1129 -0.0846 -2.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8726 0.4528 -2.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2628 1.0738 -0.8651 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2510 0.8306 -0.8011 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9369 2.1185 -0.9540 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8962 2.5015 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9534 3.2051 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5700 3.1584 -1.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0310 4.2867 -2.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7174 2.0474 -2.4613 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2040 0.7518 -2.1452 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4293 0.7407 -1.2640 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4879 -0.4912 -0.3927 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5802 -1.5955 -1.2459 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -0.5504 0.5485 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8581 -0.5278 1.9376 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6493 -0.8348 2.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3751 -0.4281 3.8231 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8534 -1.7171 1.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6594 -2.1741 2.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4352 -2.5189 3.4205 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5837 -2.3336 1.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3614 -1.4236 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4894 0.0331 0.4323 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6816 0.3649 1.3775 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8317 0.6737 0.4533 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7569 -0.4652 0.2492 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6466 -0.8225 1.4147 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6003 -1.7616 0.6484 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7352 -2.2489 1.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 -1.8885 0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8879 -2.6418 -0.4095 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6925 0.9718 -1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1774 1.8899 -1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2808 0.5678 -2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0844 -1.5870 -1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0494 1.0643 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5076 -0.5238 -2.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2778 0.4322 -2.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4621 2.1836 -0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4676 0.1424 -1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4101 2.1522 -1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 2.9754 -1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8044 2.2444 1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4078 3.8836 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4190 2.2224 -3.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3757 0.1989 -1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3559 0.1746 -3.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3051 0.6784 -1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5653 1.6830 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4507 -0.4770 0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2590 -1.3343 -1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6797 0.2790 0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8015 -0.3417 2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3341 -1.7812 4.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0479 -3.2328 1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0733 -1.7318 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3841 0.2243 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8796 -0.4572 2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4563 1.2676 1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4352 1.5070 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2265 -1.3497 -0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1591 0.0853 1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1126 -1.3749 2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9293 -2.5839 0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4097 -3.2570 1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6157 -2.5008 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9582 -1.6434 2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 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 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 24 36 1 0 0 0 0 36 37 2 0 0 0 0 34 4 1 0 0 0 0 32 5 1 0 0 0 0 31 8 1 0 0 0 0 29 9 1 0 0 0 0 36 20 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 4 41 1 6 0 0 0 5 42 1 1 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 6 0 0 0 9 46 1 6 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 1 0 0 0 19 57 1 0 0 0 0 20 58 1 1 0 0 0 21 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 1 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 66 1 1 0 0 0 32 67 1 6 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 34 70 1 6 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 M END 3D MOL for NP0009473 (Clifednamide B)RDKit 3D 73 77 0 0 0 0 0 0 0 0999 V2000 -6.5938 0.8631 -1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1359 -0.1098 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7376 -0.2040 0.7399 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9515 -0.9424 -0.5681 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8007 0.0111 -0.7622 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1129 -0.0846 -2.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8726 0.4528 -2.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2628 1.0738 -0.8651 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2510 0.8306 -0.8011 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9369 2.1185 -0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8962 2.5015 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9534 3.2051 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5700 3.1584 -1.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0310 4.2867 -2.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7174 2.0474 -2.4613 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2040 0.7518 -2.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4293 0.7407 -1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4879 -0.4912 -0.3927 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5802 -1.5955 -1.2459 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -0.5504 0.5485 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8581 -0.5278 1.9376 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6493 -0.8348 2.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3751 -0.4281 3.8231 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8534 -1.7171 1.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6594 -2.1741 2.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4352 -2.5189 3.4205 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5837 -2.3336 1.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3614 -1.4236 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4894 0.0331 0.4323 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6816 0.3649 1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8317 0.6737 0.4533 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7569 -0.4652 0.2492 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6466 -0.8225 1.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6003 -1.7616 0.6484 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7352 -2.2489 1.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 -1.8885 0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8879 -2.6418 -0.4095 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6925 0.9718 -1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1774 1.8899 -1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2808 0.5678 -2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0844 -1.5870 -1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0494 1.0643 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5076 -0.5238 -2.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2778 0.4322 -2.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4621 2.1836 -0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4676 0.1424 -1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4101 2.1522 -1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 2.9754 -1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8044 2.2444 1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4078 3.8836 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4190 2.2224 -3.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3757 0.1989 -1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3559 0.1746 -3.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3051 0.6784 -1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5653 1.6830 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4507 -0.4770 0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2590 -1.3343 -1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6797 0.2790 0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8015 -0.3417 2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3341 -1.7812 4.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0479 -3.2328 1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0733 -1.7318 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3841 0.2243 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8796 -0.4572 2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4563 1.2676 1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4352 1.5070 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2265 -1.3497 -0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1591 0.0853 1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1126 -1.3749 2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9293 -2.5839 0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4097 -3.2570 1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6157 -2.5008 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9582 -1.6434 2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 24 36 1 0 36 37 2 0 34 4 1 0 32 5 1 0 31 8 1 0 29 9 1 0 36 20 1 0 1 38 1 0 1 39 1 0 1 40 1 0 4 41 1 6 5 42 1 1 6 43 1 0 7 44 1 0 8 45 1 6 9 46 1 6 10 47 1 0 10 48 1 0 11 49 1 0 12 50 1 0 15 51 1 0 16 52 1 0 16 53 1 0 17 54 1 0 17 55 1 0 18 56 1 1 19 57 1 0 20 58 1 1 21 59 1 0 26 60 1 0 27 61 1 0 28 62 1 0 29 63 1 1 30 64 1 0 30 65 1 0 31 66 1 1 32 67 1 6 33 68 1 0 33 69 1 0 34 70 1 6 35 71 1 0 35 72 1 0 35 73 1 0 M END 3D SDF for NP0009473 (Clifednamide B)Mrv1652306242106353D 73 77 0 0 0 0 999 V2000 -6.5938 0.8631 -1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1359 -0.1098 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7376 -0.2040 0.7399 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9515 -0.9424 -0.5681 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8007 0.0111 -0.7622 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1129 -0.0846 -2.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8726 0.4528 -2.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2628 1.0738 -0.8651 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2510 0.8306 -0.8011 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9369 2.1185 -0.9540 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8962 2.5015 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9534 3.2051 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5700 3.1584 -1.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0310 4.2867 -2.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7174 2.0474 -2.4613 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2040 0.7518 -2.1452 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4293 0.7407 -1.2640 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4879 -0.4912 -0.3927 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5802 -1.5955 -1.2459 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -0.5504 0.5485 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8581 -0.5278 1.9376 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6493 -0.8348 2.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3751 -0.4281 3.8231 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8534 -1.7171 1.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6594 -2.1741 2.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4352 -2.5189 3.4205 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5837 -2.3336 1.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3614 -1.4236 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4894 0.0331 0.4323 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6816 0.3649 1.3775 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8317 0.6737 0.4533 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7569 -0.4652 0.2492 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6466 -0.8225 1.4147 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6003 -1.7616 0.6484 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7352 -2.2489 1.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 -1.8885 0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8879 -2.6418 -0.4095 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6925 0.9718 -1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1774 1.8899 -1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2808 0.5678 -2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0844 -1.5870 -1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0494 1.0643 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5076 -0.5238 -2.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2778 0.4322 -2.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4621 2.1836 -0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4676 0.1424 -1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4101 2.1522 -1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 2.9754 -1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8044 2.2444 1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4078 3.8836 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4190 2.2224 -3.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3757 0.1989 -1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3559 0.1746 -3.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3051 0.6784 -1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5653 1.6830 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4507 -0.4770 0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2590 -1.3343 -1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6797 0.2790 0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8015 -0.3417 2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3341 -1.7812 4.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0479 -3.2328 1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0733 -1.7318 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3841 0.2243 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8796 -0.4572 2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4563 1.2676 1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4352 1.5070 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2265 -1.3497 -0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1591 0.0853 1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1126 -1.3749 2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9293 -2.5839 0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4097 -3.2570 1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6157 -2.5008 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9582 -1.6434 2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 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 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 24 36 1 0 0 0 0 36 37 2 0 0 0 0 34 4 1 0 0 0 0 32 5 1 0 0 0 0 31 8 1 0 0 0 0 29 9 1 0 0 0 0 36 20 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 4 41 1 6 0 0 0 5 42 1 1 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 6 0 0 0 9 46 1 6 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 1 0 0 0 19 57 1 0 0 0 0 20 58 1 1 0 0 0 21 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 1 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 66 1 1 0 0 0 32 67 1 6 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 34 70 1 6 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 M END > <DATABASE_ID> NP0009473 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O/C1=C2\C(=O)N([H])[C@]([H])(C2=O)[C@@]([H])(O[H])C([H])([H])C([H])([H])N([H])C(=O)\C([H])=C([H])/C([H])([H])[C@]2([H])[C@@]3([H])C([H])=C([H])[C@@]4([H])[C@]([H])(C(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]4([H])[C@@]3([H])C([H])([H])[C@@]2([H])/C([H])=C\1/[H] > <INCHI_IDENTIFIER> InChI=1S/C29H36N2O6/c1-14-12-20-19(25(14)15(2)32)8-7-18-17-4-3-5-24(35)30-11-10-23(34)27-28(36)26(29(37)31-27)22(33)9-6-16(17)13-21(18)20/h3,5-9,14,16-21,23,25,27,33-34H,4,10-13H2,1-2H3,(H,30,35)(H,31,37)/b5-3-,9-6-,26-22-/t14-,16-,17+,18-,19-,20+,21+,23+,25+,27+/m1/s1 > <INCHI_KEY> KVLLQKCXHRVZME-CPDXZCBKSA-N > <FORMULA> C29H36N2O6 > <MOLECULAR_WEIGHT> 508.615 > <EXACT_MASS> 508.257336887 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 73 > <JCHEM_AVERAGE_POLARIZABILITY> 54.19208414967142 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3Z,5S,7R,8R,10R,11R,12R,15R,16S,18Z,24S,25S)-11-acetyl-2,24-dihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0^{5,16}.0^{7,15}.0^{8,12}]octacosa-1,3,13,18-tetraene-20,27,28-trione > <ALOGPS_LOGP> 1.71 > <JCHEM_LOGP> 1.1847757960000005 > <ALOGPS_LOGS> -4.80 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 9.968604068146592 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.756273987914326 > <JCHEM_PKA_STRONGEST_BASIC> -0.12977389170497833 > <JCHEM_POLAR_SURFACE_AREA> 132.8 > <JCHEM_REFRACTIVITY> 141.793 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.99e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (3Z,5S,7R,8R,10R,11R,12R,15R,16S,18Z,24S,25S)-11-acetyl-2,24-dihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0^{5,16}.0^{7,15}.0^{8,12}]octacosa-1,3,13,18-tetraene-20,27,28-trione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0009473 (Clifednamide B)RDKit 3D 73 77 0 0 0 0 0 0 0 0999 V2000 -6.5938 0.8631 -1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1359 -0.1098 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7376 -0.2040 0.7399 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9515 -0.9424 -0.5681 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8007 0.0111 -0.7622 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1129 -0.0846 -2.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8726 0.4528 -2.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2628 1.0738 -0.8651 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2510 0.8306 -0.8011 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9369 2.1185 -0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8962 2.5015 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9534 3.2051 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5700 3.1584 -1.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0310 4.2867 -2.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7174 2.0474 -2.4613 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2040 0.7518 -2.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4293 0.7407 -1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4879 -0.4912 -0.3927 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5802 -1.5955 -1.2459 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -0.5504 0.5485 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8581 -0.5278 1.9376 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6493 -0.8348 2.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3751 -0.4281 3.8231 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8534 -1.7171 1.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6594 -2.1741 2.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4352 -2.5189 3.4205 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5837 -2.3336 1.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3614 -1.4236 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4894 0.0331 0.4323 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6816 0.3649 1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8317 0.6737 0.4533 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7569 -0.4652 0.2492 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6466 -0.8225 1.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6003 -1.7616 0.6484 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7352 -2.2489 1.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 -1.8885 0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8879 -2.6418 -0.4095 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6925 0.9718 -1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1774 1.8899 -1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2808 0.5678 -2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0844 -1.5870 -1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0494 1.0643 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5076 -0.5238 -2.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2778 0.4322 -2.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4621 2.1836 -0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4676 0.1424 -1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4101 2.1522 -1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 2.9754 -1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8044 2.2444 1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4078 3.8836 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4190 2.2224 -3.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3757 0.1989 -1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3559 0.1746 -3.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3051 0.6784 -1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5653 1.6830 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4507 -0.4770 0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2590 -1.3343 -1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6797 0.2790 0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8015 -0.3417 2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3341 -1.7812 4.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0479 -3.2328 1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0733 -1.7318 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3841 0.2243 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8796 -0.4572 2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4563 1.2676 1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4352 1.5070 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2265 -1.3497 -0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1591 0.0853 1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1126 -1.3749 2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9293 -2.5839 0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4097 -3.2570 1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6157 -2.5008 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9582 -1.6434 2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 24 36 1 0 36 37 2 0 34 4 1 0 32 5 1 0 31 8 1 0 29 9 1 0 36 20 1 0 1 38 1 0 1 39 1 0 1 40 1 0 4 41 1 6 5 42 1 1 6 43 1 0 7 44 1 0 8 45 1 6 9 46 1 6 10 47 1 0 10 48 1 0 11 49 1 0 12 50 1 0 15 51 1 0 16 52 1 0 16 53 1 0 17 54 1 0 17 55 1 0 18 56 1 1 19 57 1 0 20 58 1 1 21 59 1 0 26 60 1 0 27 61 1 0 28 62 1 0 29 63 1 1 30 64 1 0 30 65 1 0 31 66 1 1 32 67 1 6 33 68 1 0 33 69 1 0 34 70 1 6 35 71 1 0 35 72 1 0 35 73 1 0 M END PDB for NP0009473 (Clifednamide B)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 -6.594 0.863 -1.311 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.136 -0.110 -0.294 0.00 0.00 C+0 HETATM 3 O UNK 0 -6.738 -0.204 0.740 0.00 0.00 O+0 HETATM 4 C UNK 0 -4.952 -0.942 -0.568 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.801 0.011 -0.762 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.113 -0.085 -2.060 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.873 0.453 -2.050 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.263 1.074 -0.865 0.00 0.00 C+0 HETATM 9 C UNK 0 0.251 0.831 -0.801 0.00 0.00 C+0 HETATM 10 C UNK 0 0.937 2.119 -0.954 0.00 0.00 C+0 HETATM 11 C UNK 0 1.896 2.502 0.068 0.00 0.00 C+0 HETATM 12 C UNK 0 2.953 3.205 -0.301 0.00 0.00 C+0 HETATM 13 C UNK 0 3.570 3.158 -1.613 0.00 0.00 C+0 HETATM 14 O UNK 0 4.031 4.287 -2.029 0.00 0.00 O+0 HETATM 15 N UNK 0 3.717 2.047 -2.461 0.00 0.00 N+0 HETATM 16 C UNK 0 4.204 0.752 -2.145 0.00 0.00 C+0 HETATM 17 C UNK 0 5.429 0.741 -1.264 0.00 0.00 C+0 HETATM 18 C UNK 0 5.488 -0.491 -0.393 0.00 0.00 C+0 HETATM 19 O UNK 0 5.580 -1.595 -1.246 0.00 0.00 O+0 HETATM 20 C UNK 0 4.367 -0.550 0.549 0.00 0.00 C+0 HETATM 21 N UNK 0 4.858 -0.528 1.938 0.00 0.00 N+0 HETATM 22 C UNK 0 3.649 -0.835 2.671 0.00 0.00 C+0 HETATM 23 O UNK 0 3.375 -0.428 3.823 0.00 0.00 O+0 HETATM 24 C UNK 0 2.853 -1.717 1.751 0.00 0.00 C+0 HETATM 25 C UNK 0 1.659 -2.174 2.070 0.00 0.00 C+0 HETATM 26 O UNK 0 1.435 -2.519 3.421 0.00 0.00 O+0 HETATM 27 C UNK 0 0.584 -2.334 1.097 0.00 0.00 C+0 HETATM 28 C UNK 0 0.361 -1.424 0.170 0.00 0.00 C+0 HETATM 29 C UNK 0 0.489 0.033 0.432 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.682 0.365 1.377 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.832 0.674 0.453 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.757 -0.465 0.249 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.647 -0.823 1.415 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.600 -1.762 0.648 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.735 -2.249 1.460 0.00 0.00 C+0 HETATM 36 C UNK 0 3.617 -1.889 0.551 0.00 0.00 C+0 HETATM 37 O UNK 0 3.888 -2.642 -0.410 0.00 0.00 O+0 HETATM 38 H UNK 0 -7.692 0.972 -1.216 0.00 0.00 H+0 HETATM 39 H UNK 0 -6.177 1.890 -1.094 0.00 0.00 H+0 HETATM 40 H UNK 0 -6.281 0.568 -2.323 0.00 0.00 H+0 HETATM 41 H UNK 0 -5.084 -1.587 -1.468 0.00 0.00 H+0 HETATM 42 H UNK 0 -4.049 1.064 -0.487 0.00 0.00 H+0 HETATM 43 H UNK 0 -3.508 -0.524 -2.950 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.278 0.432 -2.965 0.00 0.00 H+0 HETATM 45 H UNK 0 -1.462 2.184 -0.977 0.00 0.00 H+0 HETATM 46 H UNK 0 0.468 0.142 -1.667 0.00 0.00 H+0 HETATM 47 H UNK 0 1.410 2.152 -1.970 0.00 0.00 H+0 HETATM 48 H UNK 0 0.195 2.975 -1.018 0.00 0.00 H+0 HETATM 49 H UNK 0 1.804 2.244 1.137 0.00 0.00 H+0 HETATM 50 H UNK 0 3.408 3.884 0.447 0.00 0.00 H+0 HETATM 51 H UNK 0 3.419 2.222 -3.470 0.00 0.00 H+0 HETATM 52 H UNK 0 3.376 0.199 -1.615 0.00 0.00 H+0 HETATM 53 H UNK 0 4.356 0.175 -3.080 0.00 0.00 H+0 HETATM 54 H UNK 0 6.305 0.678 -1.946 0.00 0.00 H+0 HETATM 55 H UNK 0 5.565 1.683 -0.695 0.00 0.00 H+0 HETATM 56 H UNK 0 6.451 -0.477 0.172 0.00 0.00 H+0 HETATM 57 H UNK 0 6.259 -1.334 -1.946 0.00 0.00 H+0 HETATM 58 H UNK 0 3.680 0.279 0.391 0.00 0.00 H+0 HETATM 59 H UNK 0 5.801 -0.342 2.266 0.00 0.00 H+0 HETATM 60 H UNK 0 1.334 -1.781 4.089 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.048 -3.233 1.146 0.00 0.00 H+0 HETATM 62 H UNK 0 0.073 -1.732 -0.824 0.00 0.00 H+0 HETATM 63 H UNK 0 1.384 0.224 1.002 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.880 -0.457 2.077 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.456 1.268 1.982 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.435 1.507 0.920 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.227 -1.350 -0.157 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.159 0.085 1.745 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.113 -1.375 2.195 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.929 -2.584 0.293 0.00 0.00 H+0 HETATM 71 H UNK 0 -5.410 -3.257 1.877 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.616 -2.501 0.845 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.958 -1.643 2.363 0.00 0.00 H+0 CONECT 1 2 38 39 40 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 34 41 CONECT 5 4 6 32 42 CONECT 6 5 7 43 CONECT 7 6 8 44 CONECT 8 7 9 31 45 CONECT 9 8 10 29 46 CONECT 10 9 11 47 48 CONECT 11 10 12 49 CONECT 12 11 13 50 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 51 CONECT 16 15 17 52 53 CONECT 17 16 18 54 55 CONECT 18 17 19 20 56 CONECT 19 18 57 CONECT 20 18 21 36 58 CONECT 21 20 22 59 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 36 CONECT 25 24 26 27 CONECT 26 25 60 CONECT 27 25 28 61 CONECT 28 27 29 62 CONECT 29 28 30 9 63 CONECT 30 29 31 64 65 CONECT 31 30 32 8 66 CONECT 32 31 33 5 67 CONECT 33 32 34 68 69 CONECT 34 33 35 4 70 CONECT 35 34 71 72 73 CONECT 36 24 37 20 CONECT 37 36 CONECT 38 1 CONECT 39 1 CONECT 40 1 CONECT 41 4 CONECT 42 5 CONECT 43 6 CONECT 44 7 CONECT 45 8 CONECT 46 9 CONECT 47 10 CONECT 48 10 CONECT 49 11 CONECT 50 12 CONECT 51 15 CONECT 52 16 CONECT 53 16 CONECT 54 17 CONECT 55 17 CONECT 56 18 CONECT 57 19 CONECT 58 20 CONECT 59 21 CONECT 60 26 CONECT 61 27 CONECT 62 28 CONECT 63 29 CONECT 64 30 CONECT 65 30 CONECT 66 31 CONECT 67 32 CONECT 68 33 CONECT 69 33 CONECT 70 34 CONECT 71 35 CONECT 72 35 CONECT 73 35 MASTER 0 0 0 0 0 0 0 0 73 0 154 0 END SMILES for NP0009473 (Clifednamide B)[H]O/C1=C2\C(=O)N([H])[C@]([H])(C2=O)[C@@]([H])(O[H])C([H])([H])C([H])([H])N([H])C(=O)\C([H])=C([H])/C([H])([H])[C@]2([H])[C@@]3([H])C([H])=C([H])[C@@]4([H])[C@]([H])(C(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]4([H])[C@@]3([H])C([H])([H])[C@@]2([H])/C([H])=C\1/[H] INCHI for NP0009473 (Clifednamide B)InChI=1S/C29H36N2O6/c1-14-12-20-19(25(14)15(2)32)8-7-18-17-4-3-5-24(35)30-11-10-23(34)27-28(36)26(29(37)31-27)22(33)9-6-16(17)13-21(18)20/h3,5-9,14,16-21,23,25,27,33-34H,4,10-13H2,1-2H3,(H,30,35)(H,31,37)/b5-3-,9-6-,26-22-/t14-,16-,17+,18-,19-,20+,21+,23+,25+,27+/m1/s1 3D Structure for NP0009473 (Clifednamide B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C29H36N2O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 508.6150 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 508.25734 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3Z,5S,7R,8R,10R,11R,12R,15R,16S,18Z,24S,25S)-11-acetyl-2,24-dihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0^{5,16}.0^{7,15}.0^{8,12}]octacosa-1,3,13,18-tetraene-20,27,28-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3Z,5S,7R,8R,10R,11R,12R,15R,16S,18Z,24S,25S)-11-acetyl-2,24-dihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0^{5,16}.0^{7,15}.0^{8,12}]octacosa-1,3,13,18-tetraene-20,27,28-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@@H]1C[C@@H]2[C@H]3C[C@H]4\C=C/C(/O)=C5/C(=O)N[C@@H](C(O)CCNC(=O)\C=C/C[C@@H]4[C@H]3C=C[C@H]2[C@@H]1C(C)=O)C5=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C29H36N2O6/c1-14-12-20-19(25(14)15(2)32)8-7-18-17-4-3-5-24(35)30-11-10-23(34)27-28(36)26(29(37)31-27)22(33)9-6-16(17)13-21(18)20/h3,5-9,14,16-21,23,25,27,33-34H,4,10-13H2,1-2H3,(H,30,35)(H,31,37)/b5-3-,9-6-,26-22-/t14-,16-,17+,18-,19-,20+,21+,23?,25+,27+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | KVLLQKCXHRVZME-CPDXZCBKSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|