Showing NP-Card for Pseudacyclin E (NP0009250)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 06:39:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:02:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0009250 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Pseudacyclin E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Pseudacyclin E is found in Pseudallescheria. It was first documented in 2010 (PMID: 20509707). Based on a literature review very few articles have been published on Pseudacyclin E. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0009250 (Pseudacyclin E)Mrv1652307012120313D 108110 0 0 0 0 999 V2000 -7.3164 0.7891 -2.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0080 0.2302 -1.5640 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7369 0.6500 -0.1491 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6779 2.1235 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4749 -0.0695 0.3687 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3539 0.2811 -0.4584 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7762 1.5721 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5727 1.9571 -1.7962 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4034 2.4762 0.4622 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6118 3.9597 0.1074 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8904 4.6198 1.2940 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2399 3.4874 2.0600 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0408 2.5606 0.8936 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1147 1.9664 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 1.4111 1.2753 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6131 1.8822 -1.0039 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0034 2.5482 -1.1015 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8252 3.9806 -0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9819 4.4275 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7984 5.7713 0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4548 6.6949 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2937 6.2668 -1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4773 4.9366 -1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5547 0.5948 -1.6192 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4306 -0.4852 -1.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9151 -0.8179 -2.8078 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9200 -1.3501 -0.5502 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1309 -0.8762 0.0811 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3518 -1.5666 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4117 -2.6633 -0.5725 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5885 -1.0745 0.6894 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6988 -1.9565 0.5079 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4281 -2.5518 1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5741 -3.4610 1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0828 -2.2931 2.7460 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8515 0.3059 0.0919 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1069 0.8951 0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8896 0.2634 -1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8663 -1.7219 0.4661 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7369 -3.1933 0.7119 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2520 -3.9230 -0.4863 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8000 -3.3064 -1.2331 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1884 -3.5114 -1.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8254 -3.8970 -2.1944 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0543 -3.3413 0.0453 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4782 -4.7457 0.5060 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2195 -5.5114 -0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3973 -5.5117 1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2619 -2.5856 -0.2934 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8567 -1.5044 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9644 -1.7089 0.9610 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7944 0.0796 -2.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1672 1.7401 -2.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0490 0.9062 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2237 0.6115 -2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0350 -0.8681 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6070 0.2821 0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3843 2.4771 0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0897 2.5631 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7127 2.5053 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3180 0.1620 1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9470 -0.5355 -1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0468 2.3545 1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0989 4.1430 -0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6739 4.1920 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0720 5.2165 0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5829 5.2073 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9955 3.0069 2.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3234 3.7292 2.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0319 2.6353 -1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3076 2.5531 -2.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 2.1144 -0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2543 3.7433 1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9212 6.1219 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2986 7.7470 0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0244 6.9737 -2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 4.6571 -2.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3574 0.4310 -2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2315 -2.3686 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1021 0.0242 0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3572 -0.9024 1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9997 -2.1833 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5391 -3.0289 1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6954 -3.5625 0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3939 -4.4857 1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0006 0.9461 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1257 2.0035 0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1759 0.6397 1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0119 0.5108 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0761 0.8898 -1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8341 0.6822 -1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6974 -0.7763 -1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0823 -1.2432 1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1067 -1.3523 0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7474 -3.5804 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1186 -3.3097 1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0539 -4.9791 -0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1306 -4.0447 -1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5075 -2.5905 -1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4760 -2.9322 0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2469 -4.5293 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6733 -6.4128 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6127 -5.9153 -1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0749 -4.9691 -0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 -4.9079 1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9298 -6.1707 0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8535 -6.2417 1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7528 -2.9831 -1.1605 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 3 4 1 0 0 0 0 3 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 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 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 21 22 1 0 0 0 0 22 23 2 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 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 33 35 2 0 0 0 0 31 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 27 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 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 45 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 5 1 0 0 0 0 13 9 1 0 0 0 0 23 18 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 2 55 1 0 0 0 0 2 56 1 0 0 0 0 3 57 1 1 0 0 0 4 58 1 0 0 0 0 4 59 1 0 0 0 0 4 60 1 0 0 0 0 5 61 1 1 0 0 0 6 62 1 0 0 0 0 9 63 1 1 0 0 0 10 64 1 0 0 0 0 10 65 1 0 0 0 0 11 66 1 0 0 0 0 11 67 1 0 0 0 0 12 68 1 0 0 0 0 12 69 1 0 0 0 0 16 70 1 6 0 0 0 17 71 1 0 0 0 0 17 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 22 76 1 0 0 0 0 23 77 1 0 0 0 0 24 78 1 0 0 0 0 27 79 1 6 0 0 0 28 80 1 0 0 0 0 31 81 1 1 0 0 0 32 82 1 0 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 36 86 1 6 0 0 0 37 87 1 0 0 0 0 37 88 1 0 0 0 0 37 89 1 0 0 0 0 38 90 1 0 0 0 0 38 91 1 0 0 0 0 38 92 1 0 0 0 0 39 93 1 0 0 0 0 39 94 1 0 0 0 0 40 95 1 0 0 0 0 40 96 1 0 0 0 0 41 97 1 0 0 0 0 41 98 1 0 0 0 0 42 99 1 0 0 0 0 45100 1 1 0 0 0 46101 1 1 0 0 0 47102 1 0 0 0 0 47103 1 0 0 0 0 47104 1 0 0 0 0 48105 1 0 0 0 0 48106 1 0 0 0 0 48107 1 0 0 0 0 49108 1 0 0 0 0 M END 3D MOL for NP0009250 (Pseudacyclin E)RDKit 3D 108110 0 0 0 0 0 0 0 0999 V2000 -7.3164 0.7891 -2.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0080 0.2302 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7369 0.6500 -0.1491 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6779 2.1235 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4749 -0.0695 0.3687 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3539 0.2811 -0.4584 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7762 1.5721 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5727 1.9571 -1.7962 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4034 2.4762 0.4622 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6118 3.9597 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8904 4.6198 1.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2399 3.4874 2.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0408 2.5606 0.8936 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1147 1.9664 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 1.4111 1.2753 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6131 1.8822 -1.0039 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0034 2.5482 -1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8252 3.9806 -0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9819 4.4275 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7984 5.7713 0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4548 6.6949 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2937 6.2668 -1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4773 4.9366 -1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5547 0.5948 -1.6192 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4306 -0.4852 -1.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9151 -0.8179 -2.8078 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9200 -1.3501 -0.5502 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1309 -0.8762 0.0811 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3518 -1.5666 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4117 -2.6633 -0.5725 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5885 -1.0745 0.6894 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6988 -1.9565 0.5079 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4281 -2.5518 1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5741 -3.4610 1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0828 -2.2931 2.7460 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8515 0.3059 0.0919 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1069 0.8951 0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8896 0.2634 -1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8663 -1.7219 0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7369 -3.1933 0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2520 -3.9230 -0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8000 -3.3064 -1.2331 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1884 -3.5114 -1.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8254 -3.8970 -2.1944 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0543 -3.3413 0.0453 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4782 -4.7457 0.5060 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2195 -5.5114 -0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3973 -5.5117 1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2619 -2.5856 -0.2934 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8567 -1.5044 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9644 -1.7089 0.9610 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7944 0.0796 -2.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1672 1.7401 -2.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0490 0.9062 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2237 0.6115 -2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0350 -0.8681 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6070 0.2821 0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3843 2.4771 0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0897 2.5631 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7127 2.5053 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3180 0.1620 1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9470 -0.5355 -1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0468 2.3545 1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0989 4.1430 -0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6739 4.1920 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0720 5.2165 0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5829 5.2073 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9955 3.0069 2.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3234 3.7292 2.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0319 2.6353 -1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3076 2.5531 -2.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 2.1144 -0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2543 3.7433 1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9212 6.1219 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2986 7.7470 0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0244 6.9737 -2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 4.6571 -2.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3574 0.4310 -2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2315 -2.3686 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1021 0.0242 0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3572 -0.9024 1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9997 -2.1833 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5391 -3.0289 1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6954 -3.5625 0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3939 -4.4857 1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0006 0.9461 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1257 2.0035 0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1759 0.6397 1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0119 0.5108 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0761 0.8898 -1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8341 0.6822 -1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6974 -0.7763 -1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0823 -1.2432 1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1067 -1.3523 0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7474 -3.5804 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1186 -3.3097 1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0539 -4.9791 -0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1306 -4.0447 -1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5075 -2.5905 -1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4760 -2.9322 0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2469 -4.5293 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6733 -6.4128 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6127 -5.9153 -1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0749 -4.9691 -0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 -4.9079 1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9298 -6.1707 0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8535 -6.2417 1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7528 -2.9831 -1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 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 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 16 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 2 0 31 36 1 0 36 37 1 0 36 38 1 0 27 39 1 0 39 40 1 0 40 41 1 0 41 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 45 49 1 0 49 50 1 0 50 51 2 0 50 5 1 0 13 9 1 0 23 18 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 1 4 58 1 0 4 59 1 0 4 60 1 0 5 61 1 1 6 62 1 0 9 63 1 1 10 64 1 0 10 65 1 0 11 66 1 0 11 67 1 0 12 68 1 0 12 69 1 0 16 70 1 6 17 71 1 0 17 72 1 0 19 73 1 0 20 74 1 0 21 75 1 0 22 76 1 0 23 77 1 0 24 78 1 0 27 79 1 6 28 80 1 0 31 81 1 1 32 82 1 0 34 83 1 0 34 84 1 0 34 85 1 0 36 86 1 6 37 87 1 0 37 88 1 0 37 89 1 0 38 90 1 0 38 91 1 0 38 92 1 0 39 93 1 0 39 94 1 0 40 95 1 0 40 96 1 0 41 97 1 0 41 98 1 0 42 99 1 0 45100 1 1 46101 1 1 47102 1 0 47103 1 0 47104 1 0 48105 1 0 48106 1 0 48107 1 0 49108 1 0 M END 3D SDF for NP0009250 (Pseudacyclin E)Mrv1652307012120313D 108110 0 0 0 0 999 V2000 -7.3164 0.7891 -2.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0080 0.2302 -1.5640 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7369 0.6500 -0.1491 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6779 2.1235 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4749 -0.0695 0.3687 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3539 0.2811 -0.4584 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7762 1.5721 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5727 1.9571 -1.7962 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4034 2.4762 0.4622 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6118 3.9597 0.1074 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8904 4.6198 1.2940 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2399 3.4874 2.0600 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0408 2.5606 0.8936 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1147 1.9664 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 1.4111 1.2753 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6131 1.8822 -1.0039 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0034 2.5482 -1.1015 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8252 3.9806 -0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9819 4.4275 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7984 5.7713 0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4548 6.6949 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2937 6.2668 -1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4773 4.9366 -1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5547 0.5948 -1.6192 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4306 -0.4852 -1.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9151 -0.8179 -2.8078 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9200 -1.3501 -0.5502 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1309 -0.8762 0.0811 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3518 -1.5666 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4117 -2.6633 -0.5725 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5885 -1.0745 0.6894 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6988 -1.9565 0.5079 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4281 -2.5518 1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5741 -3.4610 1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0828 -2.2931 2.7460 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8515 0.3059 0.0919 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1069 0.8951 0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8896 0.2634 -1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8663 -1.7219 0.4661 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7369 -3.1933 0.7119 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2520 -3.9230 -0.4863 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8000 -3.3064 -1.2331 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1884 -3.5114 -1.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8254 -3.8970 -2.1944 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0543 -3.3413 0.0453 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4782 -4.7457 0.5060 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2195 -5.5114 -0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3973 -5.5117 1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2619 -2.5856 -0.2934 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8567 -1.5044 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9644 -1.7089 0.9610 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7944 0.0796 -2.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1672 1.7401 -2.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0490 0.9062 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2237 0.6115 -2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0350 -0.8681 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6070 0.2821 0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3843 2.4771 0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0897 2.5631 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7127 2.5053 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3180 0.1620 1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9470 -0.5355 -1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0468 2.3545 1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0989 4.1430 -0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6739 4.1920 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0720 5.2165 0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5829 5.2073 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9955 3.0069 2.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3234 3.7292 2.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0319 2.6353 -1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3076 2.5531 -2.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 2.1144 -0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2543 3.7433 1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9212 6.1219 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2986 7.7470 0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0244 6.9737 -2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 4.6571 -2.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3574 0.4310 -2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2315 -2.3686 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1021 0.0242 0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3572 -0.9024 1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9997 -2.1833 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5391 -3.0289 1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6954 -3.5625 0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3939 -4.4857 1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0006 0.9461 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1257 2.0035 0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1759 0.6397 1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0119 0.5108 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0761 0.8898 -1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8341 0.6822 -1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6974 -0.7763 -1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0823 -1.2432 1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1067 -1.3523 0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7474 -3.5804 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1186 -3.3097 1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0539 -4.9791 -0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1306 -4.0447 -1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5075 -2.5905 -1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4760 -2.9322 0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2469 -4.5293 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6733 -6.4128 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6127 -5.9153 -1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0749 -4.9691 -0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 -4.9079 1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9298 -6.1707 0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8535 -6.2417 1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7528 -2.9831 -1.1605 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 3 4 1 0 0 0 0 3 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 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 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 21 22 1 0 0 0 0 22 23 2 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 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 33 35 2 0 0 0 0 31 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 27 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 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 45 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 5 1 0 0 0 0 13 9 1 0 0 0 0 23 18 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 2 55 1 0 0 0 0 2 56 1 0 0 0 0 3 57 1 1 0 0 0 4 58 1 0 0 0 0 4 59 1 0 0 0 0 4 60 1 0 0 0 0 5 61 1 1 0 0 0 6 62 1 0 0 0 0 9 63 1 1 0 0 0 10 64 1 0 0 0 0 10 65 1 0 0 0 0 11 66 1 0 0 0 0 11 67 1 0 0 0 0 12 68 1 0 0 0 0 12 69 1 0 0 0 0 16 70 1 6 0 0 0 17 71 1 0 0 0 0 17 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 22 76 1 0 0 0 0 23 77 1 0 0 0 0 24 78 1 0 0 0 0 27 79 1 6 0 0 0 28 80 1 0 0 0 0 31 81 1 1 0 0 0 32 82 1 0 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 36 86 1 6 0 0 0 37 87 1 0 0 0 0 37 88 1 0 0 0 0 37 89 1 0 0 0 0 38 90 1 0 0 0 0 38 91 1 0 0 0 0 38 92 1 0 0 0 0 39 93 1 0 0 0 0 39 94 1 0 0 0 0 40 95 1 0 0 0 0 40 96 1 0 0 0 0 41 97 1 0 0 0 0 41 98 1 0 0 0 0 42 99 1 0 0 0 0 45100 1 1 0 0 0 46101 1 1 0 0 0 47102 1 0 0 0 0 47103 1 0 0 0 0 47104 1 0 0 0 0 48105 1 0 0 0 0 48106 1 0 0 0 0 48107 1 0 0 0 0 49108 1 0 0 0 0 M END > <DATABASE_ID> NP0009250 > <DATABASE_NAME> NP-MRD > <SMILES> [H]N(C(=O)C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C37H57N7O7/c1-8-23(6)31-36(50)42-29(21(2)3)34(48)38-18-12-16-26(40-35(49)30(22(4)5)39-24(7)45)32(46)41-27(20-25-14-10-9-11-15-25)37(51)44-19-13-17-28(44)33(47)43-31/h9-11,14-15,21-23,26-31H,8,12-13,16-20H2,1-7H3,(H,38,48)(H,39,45)(H,40,49)(H,41,46)(H,42,50)(H,43,47)/t23-,26-,27+,28-,29-,30-,31-/m0/s1 > <INCHI_KEY> KGWMDHGTMDDFCU-WAVVYUKHSA-N > <FORMULA> C37H57N7O7 > <MOLECULAR_WEIGHT> 711.905 > <EXACT_MASS> 711.431947203 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 108 > <JCHEM_AVERAGE_POLARIZABILITY> 77.28718332076794 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-N-[(3S,6S,12S,15R,20aS)-15-benzyl-3-[(2S)-butan-2-yl]-1,4,7,13,16-pentaoxo-6-(propan-2-yl)-icosahydropyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-acetamido-3-methylbutanamide > <ALOGPS_LOGP> 2.01 > <JCHEM_LOGP> 1.05930954 > <ALOGPS_LOGS> -4.04 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.22981467185027 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.725182497449312 > <JCHEM_PKA_STRONGEST_BASIC> -1.5902234432459128 > <JCHEM_POLAR_SURFACE_AREA> 194.91 > <JCHEM_REFRACTIVITY> 189.8353000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.54e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-N-[(3S,6S,12S,15R,20aS)-15-benzyl-3-[(2S)-butan-2-yl]-6-isopropyl-1,4,7,13,16-pentaoxo-tetradecahydro-2H-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-acetamido-3-methylbutanamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0009250 (Pseudacyclin E)RDKit 3D 108110 0 0 0 0 0 0 0 0999 V2000 -7.3164 0.7891 -2.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0080 0.2302 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7369 0.6500 -0.1491 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6779 2.1235 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4749 -0.0695 0.3687 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3539 0.2811 -0.4584 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7762 1.5721 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5727 1.9571 -1.7962 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4034 2.4762 0.4622 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6118 3.9597 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8904 4.6198 1.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2399 3.4874 2.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0408 2.5606 0.8936 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1147 1.9664 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 1.4111 1.2753 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6131 1.8822 -1.0039 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0034 2.5482 -1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8252 3.9806 -0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9819 4.4275 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7984 5.7713 0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4548 6.6949 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2937 6.2668 -1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4773 4.9366 -1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5547 0.5948 -1.6192 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4306 -0.4852 -1.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9151 -0.8179 -2.8078 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9200 -1.3501 -0.5502 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1309 -0.8762 0.0811 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3518 -1.5666 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4117 -2.6633 -0.5725 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5885 -1.0745 0.6894 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6988 -1.9565 0.5079 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4281 -2.5518 1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5741 -3.4610 1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0828 -2.2931 2.7460 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8515 0.3059 0.0919 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1069 0.8951 0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8896 0.2634 -1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8663 -1.7219 0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7369 -3.1933 0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2520 -3.9230 -0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8000 -3.3064 -1.2331 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1884 -3.5114 -1.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8254 -3.8970 -2.1944 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0543 -3.3413 0.0453 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4782 -4.7457 0.5060 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2195 -5.5114 -0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3973 -5.5117 1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2619 -2.5856 -0.2934 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8567 -1.5044 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9644 -1.7089 0.9610 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7944 0.0796 -2.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1672 1.7401 -2.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0490 0.9062 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2237 0.6115 -2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0350 -0.8681 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6070 0.2821 0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3843 2.4771 0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0897 2.5631 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7127 2.5053 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3180 0.1620 1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9470 -0.5355 -1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0468 2.3545 1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0989 4.1430 -0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6739 4.1920 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0720 5.2165 0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5829 5.2073 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9955 3.0069 2.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3234 3.7292 2.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0319 2.6353 -1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3076 2.5531 -2.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 2.1144 -0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2543 3.7433 1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9212 6.1219 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2986 7.7470 0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0244 6.9737 -2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 4.6571 -2.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3574 0.4310 -2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2315 -2.3686 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1021 0.0242 0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3572 -0.9024 1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9997 -2.1833 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5391 -3.0289 1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6954 -3.5625 0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3939 -4.4857 1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0006 0.9461 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1257 2.0035 0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1759 0.6397 1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0119 0.5108 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0761 0.8898 -1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8341 0.6822 -1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6974 -0.7763 -1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0823 -1.2432 1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1067 -1.3523 0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7474 -3.5804 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1186 -3.3097 1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0539 -4.9791 -0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1306 -4.0447 -1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5075 -2.5905 -1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4760 -2.9322 0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2469 -4.5293 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6733 -6.4128 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6127 -5.9153 -1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0749 -4.9691 -0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 -4.9079 1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9298 -6.1707 0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8535 -6.2417 1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7528 -2.9831 -1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 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 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 16 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 2 0 31 36 1 0 36 37 1 0 36 38 1 0 27 39 1 0 39 40 1 0 40 41 1 0 41 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 45 49 1 0 49 50 1 0 50 51 2 0 50 5 1 0 13 9 1 0 23 18 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 1 4 58 1 0 4 59 1 0 4 60 1 0 5 61 1 1 6 62 1 0 9 63 1 1 10 64 1 0 10 65 1 0 11 66 1 0 11 67 1 0 12 68 1 0 12 69 1 0 16 70 1 6 17 71 1 0 17 72 1 0 19 73 1 0 20 74 1 0 21 75 1 0 22 76 1 0 23 77 1 0 24 78 1 0 27 79 1 6 28 80 1 0 31 81 1 1 32 82 1 0 34 83 1 0 34 84 1 0 34 85 1 0 36 86 1 6 37 87 1 0 37 88 1 0 37 89 1 0 38 90 1 0 38 91 1 0 38 92 1 0 39 93 1 0 39 94 1 0 40 95 1 0 40 96 1 0 41 97 1 0 41 98 1 0 42 99 1 0 45100 1 1 46101 1 1 47102 1 0 47103 1 0 47104 1 0 48105 1 0 48106 1 0 48107 1 0 49108 1 0 M END PDB for NP0009250 (Pseudacyclin E)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -7.316 0.789 -2.028 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.008 0.230 -1.564 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.737 0.650 -0.149 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.678 2.123 -0.033 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.475 -0.070 0.369 0.00 0.00 C+0 HETATM 6 N UNK 0 -3.354 0.281 -0.458 0.00 0.00 N+0 HETATM 7 C UNK 0 -2.776 1.572 -0.588 0.00 0.00 C+0 HETATM 8 O UNK 0 -2.573 1.957 -1.796 0.00 0.00 O+0 HETATM 9 C UNK 0 -2.403 2.476 0.462 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.612 3.960 0.107 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.890 4.620 1.294 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.240 3.487 2.060 0.00 0.00 C+0 HETATM 13 N UNK 0 -1.041 2.561 0.894 0.00 0.00 N+0 HETATM 14 C UNK 0 0.115 1.966 0.383 0.00 0.00 C+0 HETATM 15 O UNK 0 0.851 1.411 1.275 0.00 0.00 O+0 HETATM 16 C UNK 0 0.613 1.882 -1.004 0.00 0.00 C+0 HETATM 17 C UNK 0 2.003 2.548 -1.101 0.00 0.00 C+0 HETATM 18 C UNK 0 1.825 3.981 -0.698 0.00 0.00 C+0 HETATM 19 C UNK 0 1.982 4.428 0.596 0.00 0.00 C+0 HETATM 20 C UNK 0 1.798 5.771 0.922 0.00 0.00 C+0 HETATM 21 C UNK 0 1.455 6.695 -0.039 0.00 0.00 C+0 HETATM 22 C UNK 0 1.294 6.267 -1.339 0.00 0.00 C+0 HETATM 23 C UNK 0 1.477 4.937 -1.651 0.00 0.00 C+0 HETATM 24 N UNK 0 0.555 0.595 -1.619 0.00 0.00 N+0 HETATM 25 C UNK 0 1.431 -0.485 -1.647 0.00 0.00 C+0 HETATM 26 O UNK 0 1.915 -0.818 -2.808 0.00 0.00 O+0 HETATM 27 C UNK 0 1.920 -1.350 -0.550 0.00 0.00 C+0 HETATM 28 N UNK 0 3.131 -0.876 0.081 0.00 0.00 N+0 HETATM 29 C UNK 0 4.352 -1.567 0.042 0.00 0.00 C+0 HETATM 30 O UNK 0 4.412 -2.663 -0.573 0.00 0.00 O+0 HETATM 31 C UNK 0 5.588 -1.075 0.689 0.00 0.00 C+0 HETATM 32 N UNK 0 6.699 -1.956 0.508 0.00 0.00 N+0 HETATM 33 C UNK 0 7.428 -2.552 1.569 0.00 0.00 C+0 HETATM 34 C UNK 0 8.574 -3.461 1.356 0.00 0.00 C+0 HETATM 35 O UNK 0 7.083 -2.293 2.746 0.00 0.00 O+0 HETATM 36 C UNK 0 5.851 0.306 0.092 0.00 0.00 C+0 HETATM 37 C UNK 0 7.107 0.895 0.695 0.00 0.00 C+0 HETATM 38 C UNK 0 5.890 0.263 -1.400 0.00 0.00 C+0 HETATM 39 C UNK 0 0.866 -1.722 0.466 0.00 0.00 C+0 HETATM 40 C UNK 0 0.737 -3.193 0.712 0.00 0.00 C+0 HETATM 41 C UNK 0 0.252 -3.923 -0.486 0.00 0.00 C+0 HETATM 42 N UNK 0 -0.800 -3.306 -1.233 0.00 0.00 N+0 HETATM 43 C UNK 0 -2.188 -3.511 -1.135 0.00 0.00 C+0 HETATM 44 O UNK 0 -2.825 -3.897 -2.194 0.00 0.00 O+0 HETATM 45 C UNK 0 -3.054 -3.341 0.045 0.00 0.00 C+0 HETATM 46 C UNK 0 -3.478 -4.746 0.506 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.220 -5.511 -0.534 0.00 0.00 C+0 HETATM 48 C UNK 0 -2.397 -5.512 1.182 0.00 0.00 C+0 HETATM 49 N UNK 0 -4.262 -2.586 -0.293 0.00 0.00 N+0 HETATM 50 C UNK 0 -4.857 -1.504 0.309 0.00 0.00 C+0 HETATM 51 O UNK 0 -5.964 -1.709 0.961 0.00 0.00 O+0 HETATM 52 H UNK 0 -7.794 0.080 -2.737 0.00 0.00 H+0 HETATM 53 H UNK 0 -7.167 1.740 -2.570 0.00 0.00 H+0 HETATM 54 H UNK 0 -8.049 0.906 -1.181 0.00 0.00 H+0 HETATM 55 H UNK 0 -5.224 0.612 -2.265 0.00 0.00 H+0 HETATM 56 H UNK 0 -6.035 -0.868 -1.696 0.00 0.00 H+0 HETATM 57 H UNK 0 -6.607 0.282 0.461 0.00 0.00 H+0 HETATM 58 H UNK 0 -5.384 2.477 0.962 0.00 0.00 H+0 HETATM 59 H UNK 0 -5.090 2.563 -0.872 0.00 0.00 H+0 HETATM 60 H UNK 0 -6.713 2.505 -0.191 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.318 0.162 1.439 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.947 -0.536 -1.012 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.047 2.354 1.393 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.099 4.143 -0.839 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.674 4.192 0.122 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.072 5.216 0.857 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.583 5.207 1.913 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.996 3.007 2.703 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.323 3.729 2.568 0.00 0.00 H+0 HETATM 70 H UNK 0 0.032 2.635 -1.660 0.00 0.00 H+0 HETATM 71 H UNK 0 2.308 2.553 -2.161 0.00 0.00 H+0 HETATM 72 H UNK 0 2.731 2.114 -0.424 0.00 0.00 H+0 HETATM 73 H UNK 0 2.254 3.743 1.385 0.00 0.00 H+0 HETATM 74 H UNK 0 1.921 6.122 1.937 0.00 0.00 H+0 HETATM 75 H UNK 0 1.299 7.747 0.151 0.00 0.00 H+0 HETATM 76 H UNK 0 1.024 6.974 -2.108 0.00 0.00 H+0 HETATM 77 H UNK 0 1.337 4.657 -2.688 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.357 0.431 -2.193 0.00 0.00 H+0 HETATM 79 H UNK 0 2.232 -2.369 -0.972 0.00 0.00 H+0 HETATM 80 H UNK 0 3.102 0.024 0.600 0.00 0.00 H+0 HETATM 81 H UNK 0 5.357 -0.902 1.760 0.00 0.00 H+0 HETATM 82 H UNK 0 7.000 -2.183 -0.465 0.00 0.00 H+0 HETATM 83 H UNK 0 9.539 -3.029 1.714 0.00 0.00 H+0 HETATM 84 H UNK 0 8.695 -3.563 0.238 0.00 0.00 H+0 HETATM 85 H UNK 0 8.394 -4.486 1.724 0.00 0.00 H+0 HETATM 86 H UNK 0 5.001 0.946 0.402 0.00 0.00 H+0 HETATM 87 H UNK 0 7.126 2.003 0.627 0.00 0.00 H+0 HETATM 88 H UNK 0 7.176 0.640 1.772 0.00 0.00 H+0 HETATM 89 H UNK 0 8.012 0.511 0.162 0.00 0.00 H+0 HETATM 90 H UNK 0 5.076 0.890 -1.871 0.00 0.00 H+0 HETATM 91 H UNK 0 6.834 0.682 -1.818 0.00 0.00 H+0 HETATM 92 H UNK 0 5.697 -0.776 -1.770 0.00 0.00 H+0 HETATM 93 H UNK 0 1.082 -1.243 1.452 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.107 -1.352 0.088 0.00 0.00 H+0 HETATM 95 H UNK 0 1.747 -3.580 0.993 0.00 0.00 H+0 HETATM 96 H UNK 0 0.119 -3.310 1.623 0.00 0.00 H+0 HETATM 97 H UNK 0 0.054 -4.979 -0.179 0.00 0.00 H+0 HETATM 98 H UNK 0 1.131 -4.045 -1.201 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.507 -2.591 -1.989 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.476 -2.932 0.866 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.247 -4.529 1.320 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.673 -6.413 -0.022 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.613 -5.915 -1.353 0.00 0.00 H+0 HETATM 104 H UNK 0 -5.075 -4.969 -0.967 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.621 -4.908 1.645 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.930 -6.171 0.399 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.853 -6.242 1.897 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.753 -2.983 -1.161 0.00 0.00 H+0 CONECT 1 2 52 53 54 CONECT 2 1 3 55 56 CONECT 3 2 4 5 57 CONECT 4 3 58 59 60 CONECT 5 3 6 50 61 CONECT 6 5 7 62 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 13 63 CONECT 10 9 11 64 65 CONECT 11 10 12 66 67 CONECT 12 11 13 68 69 CONECT 13 12 14 9 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 24 70 CONECT 17 16 18 71 72 CONECT 18 17 19 23 CONECT 19 18 20 73 CONECT 20 19 21 74 CONECT 21 20 22 75 CONECT 22 21 23 76 CONECT 23 22 18 77 CONECT 24 16 25 78 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 39 79 CONECT 28 27 29 80 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 36 81 CONECT 32 31 33 82 CONECT 33 32 34 35 CONECT 34 33 83 84 85 CONECT 35 33 CONECT 36 31 37 38 86 CONECT 37 36 87 88 89 CONECT 38 36 90 91 92 CONECT 39 27 40 93 94 CONECT 40 39 41 95 96 CONECT 41 40 42 97 98 CONECT 42 41 43 99 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 49 100 CONECT 46 45 47 48 101 CONECT 47 46 102 103 104 CONECT 48 46 105 106 107 CONECT 49 45 50 108 CONECT 50 49 51 5 CONECT 51 50 CONECT 52 1 CONECT 53 1 CONECT 54 1 CONECT 55 2 CONECT 56 2 CONECT 57 3 CONECT 58 4 CONECT 59 4 CONECT 60 4 CONECT 61 5 CONECT 62 6 CONECT 63 9 CONECT 64 10 CONECT 65 10 CONECT 66 11 CONECT 67 11 CONECT 68 12 CONECT 69 12 CONECT 70 16 CONECT 71 17 CONECT 72 17 CONECT 73 19 CONECT 74 20 CONECT 75 21 CONECT 76 22 CONECT 77 23 CONECT 78 24 CONECT 79 27 CONECT 80 28 CONECT 81 31 CONECT 82 32 CONECT 83 34 CONECT 84 34 CONECT 85 34 CONECT 86 36 CONECT 87 37 CONECT 88 37 CONECT 89 37 CONECT 90 38 CONECT 91 38 CONECT 92 38 CONECT 93 39 CONECT 94 39 CONECT 95 40 CONECT 96 40 CONECT 97 41 CONECT 98 41 CONECT 99 42 CONECT 100 45 CONECT 101 46 CONECT 102 47 CONECT 103 47 CONECT 104 47 CONECT 105 48 CONECT 106 48 CONECT 107 48 CONECT 108 49 MASTER 0 0 0 0 0 0 0 0 108 0 220 0 END SMILES for NP0009250 (Pseudacyclin E)[H]N(C(=O)C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0009250 (Pseudacyclin E)InChI=1S/C37H57N7O7/c1-8-23(6)31-36(50)42-29(21(2)3)34(48)38-18-12-16-26(40-35(49)30(22(4)5)39-24(7)45)32(46)41-27(20-25-14-10-9-11-15-25)37(51)44-19-13-17-28(44)33(47)43-31/h9-11,14-15,21-23,26-31H,8,12-13,16-20H2,1-7H3,(H,38,48)(H,39,45)(H,40,49)(H,41,46)(H,42,50)(H,43,47)/t23-,26-,27+,28-,29-,30-,31-/m0/s1 3D Structure for NP0009250 (Pseudacyclin E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C37H57N7O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 711.9050 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 711.43195 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-N-[(3S,6S,12S,15R,20aS)-15-benzyl-3-[(2S)-butan-2-yl]-1,4,7,13,16-pentaoxo-6-(propan-2-yl)-icosahydropyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-acetamido-3-methylbutanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-N-[(3S,6S,12S,15R,20aS)-15-benzyl-3-[(2S)-butan-2-yl]-6-isopropyl-1,4,7,13,16-pentaoxo-tetradecahydro-2H-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-acetamido-3-methylbutanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CCCNC(=O)[C@@H](NC1=O)C(C)C)NC(=O)[C@@H](NC(C)=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C37H57N7O7/c1-8-23(6)31-36(50)42-29(21(2)3)34(48)38-18-12-16-26(40-35(49)30(22(4)5)39-24(7)45)32(46)41-27(20-25-14-10-9-11-15-25)37(51)44-19-13-17-28(44)33(47)43-31/h9-11,14-15,21-23,26-31H,8,12-13,16-20H2,1-7H3,(H,38,48)(H,39,45)(H,40,49)(H,41,46)(H,42,50)(H,43,47)/t23-,26-,27+,28-,29-,30-,31-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | KGWMDHGTMDDFCU-WAVVYUKHSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA012682 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78437781 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 46849016 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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