Showing NP-Card for Thioactin (NP0022531)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 07:42:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:39:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0022531 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Thioactin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Thioactin is found in Streptomyces. It was first documented in 1994 (PMID: 7844047). Based on a literature review very few articles have been published on Thioactin. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0022531 (Thioactin)Mrv1652307042108083D 112118 0 0 0 0 999 V2000 10.4890 2.3339 1.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3572 1.0736 1.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2430 0.5108 0.8104 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0867 1.1819 0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9104 2.4291 0.5422 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9999 0.4517 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0219 -0.8960 -0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9510 -1.5215 -1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8460 -0.7757 -1.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8557 0.5660 -1.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9195 1.1492 -0.6992 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 1.5198 -1.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9182 2.8391 -2.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7217 3.2690 -2.3737 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 2.3411 -2.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4970 1.2478 -1.7375 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3766 2.4125 -2.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1545 2.9513 -3.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5046 1.9156 -1.3031 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3777 2.0852 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1395 1.3852 0.8488 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5363 2.9808 0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9223 2.6606 1.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0343 4.1823 0.2013 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3488 5.1012 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0176 5.7036 -1.5046 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0938 5.4490 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6964 6.6810 -0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3345 6.3428 -0.4170 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1770 4.7046 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8806 4.5033 -0.0886 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1191 3.6081 0.4857 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0108 2.5280 -0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8609 3.2066 1.8305 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8609 2.8207 2.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6465 2.9819 3.9976 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1628 2.2280 2.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3931 2.3216 2.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3824 1.4197 1.8837 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2005 0.9811 0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1130 1.5466 1.2187 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1696 0.1833 -0.5529 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1502 -0.8522 -0.5553 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0874 -1.9670 0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1915 -2.5004 0.6615 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8592 -2.5555 0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5623 -3.1430 2.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3068 -3.5135 2.0109 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7729 -3.2104 0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7243 -2.6181 0.1182 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3794 -3.4222 0.3152 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2798 -4.9149 -0.0339 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5684 -5.2698 -1.2893 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4330 -7.0427 -1.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4064 -3.0696 1.3136 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1700 -2.4398 1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8301 -1.4992 1.9033 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 -2.7433 0.0423 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2250 -2.7671 0.5670 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2296 -3.6181 1.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6709 -1.5174 0.9885 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3986 -1.8765 -1.0847 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1547 -1.9529 -2.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6247 -1.8533 -3.3733 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 -2.1452 -2.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1207 -3.0697 -3.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8052 -2.8082 -3.4326 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7821 -1.5423 -2.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 -1.4063 -2.0320 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4702 0.1749 1.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4103 -1.2070 1.5205 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4869 0.5885 2.4019 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3885 2.7049 2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7560 3.0666 1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2904 -0.5313 0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8623 -1.4990 -0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0525 -2.5859 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8669 3.4065 -2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2212 3.0075 -3.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4723 3.3507 -4.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3423 1.3591 -1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5962 3.2710 2.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5590 1.7622 2.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0663 4.3642 0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1930 7.6026 -1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1486 4.0696 0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9662 2.4546 -1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2485 2.7636 -1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6881 1.5463 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8409 3.2039 2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6218 2.8568 3.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2748 0.8690 -1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1425 -0.2840 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9515 -0.7634 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2459 -3.2666 2.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3170 -2.8133 -0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5295 -5.4980 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3294 -5.1777 -0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2969 -7.3883 -2.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4854 -7.2280 -2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3961 -7.5896 -0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6572 -3.3140 2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3788 -3.8052 -0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9311 -3.2987 -0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 -3.6186 2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5611 -3.2298 2.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0112 -4.6582 1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3323 -1.5749 1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0758 -1.0655 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5733 -3.7894 -4.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6723 -1.6097 0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0892 -1.9122 2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 3 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 3 0 0 0 22 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 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 51 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 58 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 2 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 2 0 0 0 0 11 6 1 0 0 0 0 16 12 1 0 0 0 0 31 27 1 0 0 0 0 41 37 1 0 0 0 0 50 46 1 0 0 0 0 69 65 1 0 0 0 0 68 9 1 0 0 0 0 1 73 1 0 0 0 0 1 74 1 0 0 0 0 3 75 1 0 0 0 0 7 76 1 0 0 0 0 8 77 1 0 0 0 0 13 78 1 0 0 0 0 18 79 1 0 0 0 0 18 80 1 0 0 0 0 19 81 1 0 0 0 0 23 82 1 0 0 0 0 23 83 1 0 0 0 0 24 84 1 0 0 0 0 28 85 1 0 0 0 0 32 86 1 1 0 0 0 33 87 1 0 0 0 0 33 88 1 0 0 0 0 33 89 1 0 0 0 0 34 90 1 0 0 0 0 38 91 1 0 0 0 0 42 92 1 0 0 0 0 42 93 1 0 0 0 0 43 94 1 0 0 0 0 47 95 1 0 0 0 0 51 96 1 6 0 0 0 52 97 1 0 0 0 0 52 98 1 0 0 0 0 54 99 1 0 0 0 0 54100 1 0 0 0 0 54101 1 0 0 0 0 55102 1 0 0 0 0 58103 1 6 0 0 0 59104 1 6 0 0 0 60105 1 0 0 0 0 60106 1 0 0 0 0 60107 1 0 0 0 0 61108 1 0 0 0 0 62109 1 0 0 0 0 66110 1 0 0 0 0 71111 1 0 0 0 0 71112 1 0 0 0 0 M END 3D MOL for NP0022531 (Thioactin)RDKit 3D 112118 0 0 0 0 0 0 0 0999 V2000 10.4890 2.3339 1.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3572 1.0736 1.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2430 0.5108 0.8104 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0867 1.1819 0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9104 2.4291 0.5422 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9999 0.4517 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0219 -0.8960 -0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9510 -1.5215 -1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8460 -0.7757 -1.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8557 0.5660 -1.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9195 1.1492 -0.6992 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 1.5198 -1.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9182 2.8391 -2.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7217 3.2690 -2.3737 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 2.3411 -2.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4970 1.2478 -1.7375 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3766 2.4125 -2.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1545 2.9513 -3.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5046 1.9156 -1.3031 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3777 2.0852 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1395 1.3852 0.8488 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5363 2.9808 0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9223 2.6606 1.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0343 4.1823 0.2013 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3488 5.1012 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0176 5.7036 -1.5046 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0938 5.4490 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6964 6.6810 -0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3345 6.3428 -0.4170 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1770 4.7046 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8806 4.5033 -0.0886 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1191 3.6081 0.4857 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0108 2.5280 -0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8609 3.2066 1.8305 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8609 2.8207 2.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6465 2.9819 3.9976 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1628 2.2280 2.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3931 2.3216 2.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3824 1.4197 1.8837 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2005 0.9811 0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1130 1.5466 1.2187 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1696 0.1833 -0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1502 -0.8522 -0.5553 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0874 -1.9670 0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1915 -2.5004 0.6615 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8592 -2.5555 0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5623 -3.1430 2.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3068 -3.5135 2.0109 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7729 -3.2104 0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7243 -2.6181 0.1182 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3794 -3.4222 0.3152 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2798 -4.9149 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5684 -5.2698 -1.2893 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4330 -7.0427 -1.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4064 -3.0696 1.3136 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1700 -2.4398 1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8301 -1.4992 1.9033 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 -2.7433 0.0423 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2250 -2.7671 0.5670 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2296 -3.6181 1.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6709 -1.5174 0.9885 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3986 -1.8765 -1.0847 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1547 -1.9529 -2.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6247 -1.8533 -3.3733 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 -2.1452 -2.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1207 -3.0697 -3.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8052 -2.8082 -3.4326 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7821 -1.5423 -2.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 -1.4063 -2.0320 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4702 0.1749 1.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4103 -1.2070 1.5205 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4869 0.5885 2.4019 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3885 2.7049 2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7560 3.0666 1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2904 -0.5313 0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8623 -1.4990 -0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0525 -2.5859 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8669 3.4065 -2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2212 3.0075 -3.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4723 3.3507 -4.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3423 1.3591 -1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5962 3.2710 2.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5590 1.7622 2.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0663 4.3642 0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1930 7.6026 -1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1486 4.0696 0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9662 2.4546 -1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2485 2.7636 -1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6881 1.5463 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8409 3.2039 2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6218 2.8568 3.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2748 0.8690 -1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1425 -0.2840 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9515 -0.7634 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2459 -3.2666 2.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3170 -2.8133 -0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5295 -5.4980 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3294 -5.1777 -0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2969 -7.3883 -2.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4854 -7.2280 -2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3961 -7.5896 -0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6572 -3.3140 2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3788 -3.8052 -0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9311 -3.2987 -0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 -3.6186 2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5611 -3.2298 2.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0112 -4.6582 1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3323 -1.5749 1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0758 -1.0655 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5733 -3.7894 -4.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6723 -1.6097 0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0892 -1.9122 2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 3 17 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 2 3 22 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 46 47 2 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 51 55 1 0 55 56 1 0 56 57 2 0 56 58 1 0 58 59 1 0 59 60 1 0 59 61 1 0 58 62 1 0 62 63 1 0 63 64 2 0 63 65 1 0 65 66 2 0 66 67 1 0 67 68 1 0 68 69 2 0 2 70 1 0 70 71 1 0 70 72 2 0 11 6 1 0 16 12 1 0 31 27 1 0 41 37 1 0 50 46 1 0 69 65 1 0 68 9 1 0 1 73 1 0 1 74 1 0 3 75 1 0 7 76 1 0 8 77 1 0 13 78 1 0 18 79 1 0 18 80 1 0 19 81 1 0 23 82 1 0 23 83 1 0 24 84 1 0 28 85 1 0 32 86 1 1 33 87 1 0 33 88 1 0 33 89 1 0 34 90 1 0 38 91 1 0 42 92 1 0 42 93 1 0 43 94 1 0 47 95 1 0 51 96 1 6 52 97 1 0 52 98 1 0 54 99 1 0 54100 1 0 54101 1 0 55102 1 0 58103 1 6 59104 1 6 60105 1 0 60106 1 0 60107 1 0 61108 1 0 62109 1 0 66110 1 0 71111 1 0 71112 1 0 M END 3D SDF for NP0022531 (Thioactin)Mrv1652307042108083D 112118 0 0 0 0 999 V2000 10.4890 2.3339 1.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3572 1.0736 1.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2430 0.5108 0.8104 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0867 1.1819 0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9104 2.4291 0.5422 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9999 0.4517 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0219 -0.8960 -0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9510 -1.5215 -1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8460 -0.7757 -1.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8557 0.5660 -1.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9195 1.1492 -0.6992 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 1.5198 -1.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9182 2.8391 -2.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7217 3.2690 -2.3737 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 2.3411 -2.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4970 1.2478 -1.7375 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3766 2.4125 -2.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1545 2.9513 -3.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5046 1.9156 -1.3031 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3777 2.0852 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1395 1.3852 0.8488 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5363 2.9808 0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9223 2.6606 1.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0343 4.1823 0.2013 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3488 5.1012 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0176 5.7036 -1.5046 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0938 5.4490 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6964 6.6810 -0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3345 6.3428 -0.4170 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1770 4.7046 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8806 4.5033 -0.0886 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1191 3.6081 0.4857 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0108 2.5280 -0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8609 3.2066 1.8305 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8609 2.8207 2.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6465 2.9819 3.9976 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1628 2.2280 2.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3931 2.3216 2.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3824 1.4197 1.8837 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2005 0.9811 0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1130 1.5466 1.2187 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1696 0.1833 -0.5529 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1502 -0.8522 -0.5553 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0874 -1.9670 0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1915 -2.5004 0.6615 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8592 -2.5555 0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5623 -3.1430 2.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3068 -3.5135 2.0109 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7729 -3.2104 0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7243 -2.6181 0.1182 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3794 -3.4222 0.3152 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2798 -4.9149 -0.0339 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5684 -5.2698 -1.2893 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4330 -7.0427 -1.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4064 -3.0696 1.3136 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1700 -2.4398 1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8301 -1.4992 1.9033 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 -2.7433 0.0423 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2250 -2.7671 0.5670 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2296 -3.6181 1.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6709 -1.5174 0.9885 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3986 -1.8765 -1.0847 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1547 -1.9529 -2.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6247 -1.8533 -3.3733 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 -2.1452 -2.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1207 -3.0697 -3.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8052 -2.8082 -3.4326 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7821 -1.5423 -2.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 -1.4063 -2.0320 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4702 0.1749 1.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4103 -1.2070 1.5205 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4869 0.5885 2.4019 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3885 2.7049 2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7560 3.0666 1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2904 -0.5313 0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8623 -1.4990 -0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0525 -2.5859 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8669 3.4065 -2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2212 3.0075 -3.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4723 3.3507 -4.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3423 1.3591 -1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5962 3.2710 2.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5590 1.7622 2.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0663 4.3642 0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1930 7.6026 -1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1486 4.0696 0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9662 2.4546 -1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2485 2.7636 -1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6881 1.5463 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8409 3.2039 2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6218 2.8568 3.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2748 0.8690 -1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1425 -0.2840 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9515 -0.7634 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2459 -3.2666 2.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3170 -2.8133 -0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5295 -5.4980 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3294 -5.1777 -0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2969 -7.3883 -2.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4854 -7.2280 -2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3961 -7.5896 -0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6572 -3.3140 2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3788 -3.8052 -0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9311 -3.2987 -0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 -3.6186 2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5611 -3.2298 2.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0112 -4.6582 1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3323 -1.5749 1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0758 -1.0655 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5733 -3.7894 -4.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6723 -1.6097 0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0892 -1.9122 2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 3 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 3 0 0 0 22 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 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 51 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 58 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 2 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 2 0 0 0 0 11 6 1 0 0 0 0 16 12 1 0 0 0 0 31 27 1 0 0 0 0 41 37 1 0 0 0 0 50 46 1 0 0 0 0 69 65 1 0 0 0 0 68 9 1 0 0 0 0 1 73 1 0 0 0 0 1 74 1 0 0 0 0 3 75 1 0 0 0 0 7 76 1 0 0 0 0 8 77 1 0 0 0 0 13 78 1 0 0 0 0 18 79 1 0 0 0 0 18 80 1 0 0 0 0 19 81 1 0 0 0 0 23 82 1 0 0 0 0 23 83 1 0 0 0 0 24 84 1 0 0 0 0 28 85 1 0 0 0 0 32 86 1 1 0 0 0 33 87 1 0 0 0 0 33 88 1 0 0 0 0 33 89 1 0 0 0 0 34 90 1 0 0 0 0 38 91 1 0 0 0 0 42 92 1 0 0 0 0 42 93 1 0 0 0 0 43 94 1 0 0 0 0 47 95 1 0 0 0 0 51 96 1 6 0 0 0 52 97 1 0 0 0 0 52 98 1 0 0 0 0 54 99 1 0 0 0 0 54100 1 0 0 0 0 54101 1 0 0 0 0 55102 1 0 0 0 0 58103 1 6 0 0 0 59104 1 6 0 0 0 60105 1 0 0 0 0 60106 1 0 0 0 0 60107 1 0 0 0 0 61108 1 0 0 0 0 62109 1 0 0 0 0 66110 1 0 0 0 0 71111 1 0 0 0 0 71112 1 0 0 0 0 M END > <DATABASE_ID> NP0022531 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]([H])(C([H])([H])[H])[C@]1([H])N([H])C(=O)C2=C([H])SC(=N2)C2=C([H])C([H])=C(N=C2C2=C([H])OC(=N2)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C2=C([H])SC(=N2)[C@]([H])(N([H])C(=O)C2=C([H])SC(=N2)C([H])([H])N([H])C(=O)C2=C([H])OC(=N2)[C@@]([H])(N([H])C1=O)C([H])([H])SC([H])([H])[H])C([H])([H])[H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C43H40N14O11S4/c1-16(32(44)59)46-35(62)22-8-7-21-31(51-22)23-10-67-40(53-23)18(3)48-33(60)17(2)47-37(64)26-14-71-42(55-26)19(4)49-36(63)25-13-70-29(50-25)9-45-34(61)24-11-68-41(54-24)28(12-69-6)52-39(66)30(20(5)58)57-38(65)27-15-72-43(21)56-27/h7-8,10-11,13-15,19-20,28,30,58H,1-3,9,12H2,4-6H3,(H2,44,59)(H,45,61)(H,46,62)(H,47,64)(H,48,60)(H,49,63)(H,52,66)(H,57,65)/t19-,20+,28+,30+/m1/s1 > <INCHI_KEY> OIADYYNTHJZNLB-UHFFFAOYSA-N > <FORMULA> C43H40N14O11S4 > <MOLECULAR_WEIGHT> 1057.12 > <EXACT_MASS> 1056.18838286 > <JCHEM_ACCEPTOR_COUNT> 15 > <JCHEM_ATOM_COUNT> 112 > <JCHEM_AVERAGE_POLARIZABILITY> 103.6656089117985 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 9 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-{[(14S,17R,31R)-14-[(1S)-1-hydroxyethyl]-31-methyl-38,41-dimethylidene-17-[(methylsulfanyl)methyl]-12,15,22,29,36,39-hexaoxo-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2,4,6,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaen-4-yl]formamido}prop-2-enamide > <ALOGPS_LOGP> 2.97 > <JCHEM_LOGP> -0.876677396666667 > <ALOGPS_LOGS> -4.70 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 10.989084828996813 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.512577413954904 > <JCHEM_PKA_STRONGEST_BASIC> -2.937334555200665 > <JCHEM_POLAR_SURFACE_AREA> 370.64 > <JCHEM_REFRACTIVITY> 268.22880000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.11e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-{[(14S,17R,31R)-14-[(1S)-1-hydroxyethyl]-31-methyl-38,41-dimethylidene-17-[(methylsulfanyl)methyl]-12,15,22,29,36,39-hexaoxo-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2,4,6,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaen-4-yl]formamido}prop-2-enamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0022531 (Thioactin)RDKit 3D 112118 0 0 0 0 0 0 0 0999 V2000 10.4890 2.3339 1.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3572 1.0736 1.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2430 0.5108 0.8104 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0867 1.1819 0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9104 2.4291 0.5422 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9999 0.4517 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0219 -0.8960 -0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9510 -1.5215 -1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8460 -0.7757 -1.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8557 0.5660 -1.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9195 1.1492 -0.6992 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 1.5198 -1.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9182 2.8391 -2.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7217 3.2690 -2.3737 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 2.3411 -2.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4970 1.2478 -1.7375 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3766 2.4125 -2.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1545 2.9513 -3.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5046 1.9156 -1.3031 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3777 2.0852 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1395 1.3852 0.8488 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5363 2.9808 0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9223 2.6606 1.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0343 4.1823 0.2013 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3488 5.1012 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0176 5.7036 -1.5046 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0938 5.4490 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6964 6.6810 -0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3345 6.3428 -0.4170 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1770 4.7046 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8806 4.5033 -0.0886 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1191 3.6081 0.4857 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0108 2.5280 -0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8609 3.2066 1.8305 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8609 2.8207 2.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6465 2.9819 3.9976 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1628 2.2280 2.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3931 2.3216 2.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3824 1.4197 1.8837 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2005 0.9811 0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1130 1.5466 1.2187 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1696 0.1833 -0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1502 -0.8522 -0.5553 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0874 -1.9670 0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1915 -2.5004 0.6615 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8592 -2.5555 0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5623 -3.1430 2.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3068 -3.5135 2.0109 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7729 -3.2104 0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7243 -2.6181 0.1182 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3794 -3.4222 0.3152 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2798 -4.9149 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5684 -5.2698 -1.2893 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4330 -7.0427 -1.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4064 -3.0696 1.3136 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1700 -2.4398 1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8301 -1.4992 1.9033 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 -2.7433 0.0423 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2250 -2.7671 0.5670 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2296 -3.6181 1.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6709 -1.5174 0.9885 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3986 -1.8765 -1.0847 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1547 -1.9529 -2.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6247 -1.8533 -3.3733 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 -2.1452 -2.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1207 -3.0697 -3.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8052 -2.8082 -3.4326 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7821 -1.5423 -2.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 -1.4063 -2.0320 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4702 0.1749 1.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4103 -1.2070 1.5205 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4869 0.5885 2.4019 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3885 2.7049 2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7560 3.0666 1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2904 -0.5313 0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8623 -1.4990 -0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0525 -2.5859 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8669 3.4065 -2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2212 3.0075 -3.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4723 3.3507 -4.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3423 1.3591 -1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5962 3.2710 2.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5590 1.7622 2.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0663 4.3642 0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1930 7.6026 -1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1486 4.0696 0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9662 2.4546 -1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2485 2.7636 -1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6881 1.5463 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8409 3.2039 2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6218 2.8568 3.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2748 0.8690 -1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1425 -0.2840 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9515 -0.7634 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2459 -3.2666 2.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3170 -2.8133 -0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5295 -5.4980 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3294 -5.1777 -0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2969 -7.3883 -2.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4854 -7.2280 -2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3961 -7.5896 -0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6572 -3.3140 2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3788 -3.8052 -0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9311 -3.2987 -0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 -3.6186 2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5611 -3.2298 2.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0112 -4.6582 1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3323 -1.5749 1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0758 -1.0655 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5733 -3.7894 -4.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6723 -1.6097 0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0892 -1.9122 2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 3 17 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 2 3 22 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 46 47 2 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 51 55 1 0 55 56 1 0 56 57 2 0 56 58 1 0 58 59 1 0 59 60 1 0 59 61 1 0 58 62 1 0 62 63 1 0 63 64 2 0 63 65 1 0 65 66 2 0 66 67 1 0 67 68 1 0 68 69 2 0 2 70 1 0 70 71 1 0 70 72 2 0 11 6 1 0 16 12 1 0 31 27 1 0 41 37 1 0 50 46 1 0 69 65 1 0 68 9 1 0 1 73 1 0 1 74 1 0 3 75 1 0 7 76 1 0 8 77 1 0 13 78 1 0 18 79 1 0 18 80 1 0 19 81 1 0 23 82 1 0 23 83 1 0 24 84 1 0 28 85 1 0 32 86 1 1 33 87 1 0 33 88 1 0 33 89 1 0 34 90 1 0 38 91 1 0 42 92 1 0 42 93 1 0 43 94 1 0 47 95 1 0 51 96 1 6 52 97 1 0 52 98 1 0 54 99 1 0 54100 1 0 54101 1 0 55102 1 0 58103 1 6 59104 1 6 60105 1 0 60106 1 0 60107 1 0 61108 1 0 62109 1 0 66110 1 0 71111 1 0 71112 1 0 M END PDB for NP0022531 (Thioactin)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 10.489 2.334 1.781 0.00 0.00 C+0 HETATM 2 C UNK 0 10.357 1.074 1.466 0.00 0.00 C+0 HETATM 3 N UNK 0 9.243 0.511 0.810 0.00 0.00 N+0 HETATM 4 C UNK 0 8.087 1.182 0.380 0.00 0.00 C+0 HETATM 5 O UNK 0 7.910 2.429 0.542 0.00 0.00 O+0 HETATM 6 C UNK 0 7.000 0.452 -0.295 0.00 0.00 C+0 HETATM 7 C UNK 0 7.022 -0.896 -0.538 0.00 0.00 C+0 HETATM 8 C UNK 0 5.951 -1.522 -1.186 0.00 0.00 C+0 HETATM 9 C UNK 0 4.846 -0.776 -1.592 0.00 0.00 C+0 HETATM 10 C UNK 0 4.856 0.566 -1.336 0.00 0.00 C+0 HETATM 11 N UNK 0 5.920 1.149 -0.699 0.00 0.00 N+0 HETATM 12 C UNK 0 3.804 1.520 -1.716 0.00 0.00 C+0 HETATM 13 C UNK 0 3.918 2.839 -2.134 0.00 0.00 C+0 HETATM 14 O UNK 0 2.722 3.269 -2.374 0.00 0.00 O+0 HETATM 15 C UNK 0 1.851 2.341 -2.147 0.00 0.00 C+0 HETATM 16 N UNK 0 2.497 1.248 -1.738 0.00 0.00 N+0 HETATM 17 C UNK 0 0.377 2.413 -2.297 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.155 2.951 -3.385 0.00 0.00 C+0 HETATM 19 N UNK 0 -0.505 1.916 -1.303 0.00 0.00 N+0 HETATM 20 C UNK 0 -0.378 2.085 0.097 0.00 0.00 C+0 HETATM 21 O UNK 0 -1.139 1.385 0.849 0.00 0.00 O+0 HETATM 22 C UNK 0 0.536 2.981 0.779 0.00 0.00 C+0 HETATM 23 C UNK 0 0.922 2.661 1.999 0.00 0.00 C+0 HETATM 24 N UNK 0 1.034 4.182 0.201 0.00 0.00 N+0 HETATM 25 C UNK 0 0.349 5.101 -0.593 0.00 0.00 C+0 HETATM 26 O UNK 0 1.018 5.704 -1.505 0.00 0.00 O+0 HETATM 27 C UNK 0 -1.094 5.449 -0.480 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.696 6.681 -0.753 0.00 0.00 C+0 HETATM 29 S UNK 0 -3.334 6.343 -0.417 0.00 0.00 S+0 HETATM 30 C UNK 0 -3.177 4.705 0.040 0.00 0.00 C+0 HETATM 31 N UNK 0 -1.881 4.503 -0.089 0.00 0.00 N+0 HETATM 32 C UNK 0 -4.119 3.608 0.486 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.011 2.528 -0.544 0.00 0.00 C+0 HETATM 34 N UNK 0 -3.861 3.207 1.831 0.00 0.00 N+0 HETATM 35 C UNK 0 -4.861 2.821 2.764 0.00 0.00 C+0 HETATM 36 O UNK 0 -4.646 2.982 3.998 0.00 0.00 O+0 HETATM 37 C UNK 0 -6.163 2.228 2.323 0.00 0.00 C+0 HETATM 38 C UNK 0 -7.393 2.322 2.942 0.00 0.00 C+0 HETATM 39 S UNK 0 -8.382 1.420 1.884 0.00 0.00 S+0 HETATM 40 C UNK 0 -7.200 0.981 0.733 0.00 0.00 C+0 HETATM 41 N UNK 0 -6.113 1.547 1.219 0.00 0.00 N+0 HETATM 42 C UNK 0 -7.170 0.183 -0.553 0.00 0.00 C+0 HETATM 43 N UNK 0 -8.150 -0.852 -0.555 0.00 0.00 N+0 HETATM 44 C UNK 0 -8.087 -1.967 0.309 0.00 0.00 C+0 HETATM 45 O UNK 0 -9.191 -2.500 0.662 0.00 0.00 O+0 HETATM 46 C UNK 0 -6.859 -2.555 0.829 0.00 0.00 C+0 HETATM 47 C UNK 0 -6.562 -3.143 2.053 0.00 0.00 C+0 HETATM 48 O UNK 0 -5.307 -3.514 2.011 0.00 0.00 O+0 HETATM 49 C UNK 0 -4.773 -3.210 0.855 0.00 0.00 C+0 HETATM 50 N UNK 0 -5.724 -2.618 0.118 0.00 0.00 N+0 HETATM 51 C UNK 0 -3.379 -3.422 0.315 0.00 0.00 C+0 HETATM 52 C UNK 0 -3.280 -4.915 -0.034 0.00 0.00 C+0 HETATM 53 S UNK 0 -4.568 -5.270 -1.289 0.00 0.00 S+0 HETATM 54 C UNK 0 -4.433 -7.043 -1.679 0.00 0.00 C+0 HETATM 55 N UNK 0 -2.406 -3.070 1.314 0.00 0.00 N+0 HETATM 56 C UNK 0 -1.170 -2.440 1.104 0.00 0.00 C+0 HETATM 57 O UNK 0 -0.830 -1.499 1.903 0.00 0.00 O+0 HETATM 58 C UNK 0 -0.191 -2.743 0.042 0.00 0.00 C+0 HETATM 59 C UNK 0 1.225 -2.767 0.567 0.00 0.00 C+0 HETATM 60 C UNK 0 1.230 -3.618 1.851 0.00 0.00 C+0 HETATM 61 O UNK 0 1.671 -1.517 0.989 0.00 0.00 O+0 HETATM 62 N UNK 0 -0.399 -1.877 -1.085 0.00 0.00 N+0 HETATM 63 C UNK 0 0.155 -1.953 -2.366 0.00 0.00 C+0 HETATM 64 O UNK 0 -0.625 -1.853 -3.373 0.00 0.00 O+0 HETATM 65 C UNK 0 1.620 -2.145 -2.660 0.00 0.00 C+0 HETATM 66 C UNK 0 2.121 -3.070 -3.559 0.00 0.00 C+0 HETATM 67 S UNK 0 3.805 -2.808 -3.433 0.00 0.00 S+0 HETATM 68 C UNK 0 3.782 -1.542 -2.249 0.00 0.00 C+0 HETATM 69 N UNK 0 2.499 -1.406 -2.032 0.00 0.00 N+0 HETATM 70 C UNK 0 11.470 0.175 1.826 0.00 0.00 C+0 HETATM 71 N UNK 0 11.410 -1.207 1.521 0.00 0.00 N+0 HETATM 72 O UNK 0 12.487 0.589 2.402 0.00 0.00 O+0 HETATM 73 H UNK 0 11.389 2.705 2.294 0.00 0.00 H+0 HETATM 74 H UNK 0 9.756 3.067 1.569 0.00 0.00 H+0 HETATM 75 H UNK 0 9.290 -0.531 0.626 0.00 0.00 H+0 HETATM 76 H UNK 0 7.862 -1.499 -0.235 0.00 0.00 H+0 HETATM 77 H UNK 0 6.053 -2.586 -1.349 0.00 0.00 H+0 HETATM 78 H UNK 0 4.867 3.406 -2.237 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.221 3.007 -3.504 0.00 0.00 H+0 HETATM 80 H UNK 0 0.472 3.351 -4.181 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.342 1.359 -1.654 0.00 0.00 H+0 HETATM 82 H UNK 0 1.596 3.271 2.568 0.00 0.00 H+0 HETATM 83 H UNK 0 0.559 1.762 2.456 0.00 0.00 H+0 HETATM 84 H UNK 0 2.066 4.364 0.428 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.193 7.603 -1.097 0.00 0.00 H+0 HETATM 86 H UNK 0 -5.149 4.070 0.412 0.00 0.00 H+0 HETATM 87 H UNK 0 -4.966 2.455 -1.147 0.00 0.00 H+0 HETATM 88 H UNK 0 -3.248 2.764 -1.348 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.688 1.546 -0.155 0.00 0.00 H+0 HETATM 90 H UNK 0 -2.841 3.204 2.140 0.00 0.00 H+0 HETATM 91 H UNK 0 -7.622 2.857 3.883 0.00 0.00 H+0 HETATM 92 H UNK 0 -7.275 0.869 -1.400 0.00 0.00 H+0 HETATM 93 H UNK 0 -6.143 -0.284 -0.574 0.00 0.00 H+0 HETATM 94 H UNK 0 -8.951 -0.763 -1.241 0.00 0.00 H+0 HETATM 95 H UNK 0 -7.246 -3.267 2.879 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.317 -2.813 -0.607 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.530 -5.498 0.871 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.329 -5.178 -0.494 0.00 0.00 H+0 HETATM 99 H UNK 0 -5.297 -7.388 -2.289 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.485 -7.228 -2.194 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.396 -7.590 -0.693 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.657 -3.314 2.321 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.379 -3.805 -0.306 0.00 0.00 H+0 HETATM 104 H UNK 0 1.931 -3.299 -0.098 0.00 0.00 H+0 HETATM 105 H UNK 0 2.303 -3.619 2.182 0.00 0.00 H+0 HETATM 106 H UNK 0 0.561 -3.230 2.617 0.00 0.00 H+0 HETATM 107 H UNK 0 1.011 -4.658 1.533 0.00 0.00 H+0 HETATM 108 H UNK 0 2.332 -1.575 1.708 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.076 -1.065 -0.910 0.00 0.00 H+0 HETATM 110 H UNK 0 1.573 -3.789 -4.201 0.00 0.00 H+0 HETATM 111 H UNK 0 11.672 -1.610 0.594 0.00 0.00 H+0 HETATM 112 H UNK 0 11.089 -1.912 2.234 0.00 0.00 H+0 CONECT 1 2 73 74 CONECT 2 1 3 70 CONECT 3 2 4 75 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 11 CONECT 7 6 8 76 CONECT 8 7 9 77 CONECT 9 8 10 68 CONECT 10 9 11 12 CONECT 11 10 6 CONECT 12 10 13 16 CONECT 13 12 14 78 CONECT 14 13 15 CONECT 15 14 16 17 CONECT 16 15 12 CONECT 17 15 18 19 CONECT 18 17 79 80 CONECT 19 17 20 81 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 24 CONECT 23 22 82 83 CONECT 24 22 25 84 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 31 CONECT 28 27 29 85 CONECT 29 28 30 CONECT 30 29 31 32 CONECT 31 30 27 CONECT 32 30 33 34 86 CONECT 33 32 87 88 89 CONECT 34 32 35 90 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 41 CONECT 38 37 39 91 CONECT 39 38 40 CONECT 40 39 41 42 CONECT 41 40 37 CONECT 42 40 43 92 93 CONECT 43 42 44 94 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 50 CONECT 47 46 48 95 CONECT 48 47 49 CONECT 49 48 50 51 CONECT 50 49 46 CONECT 51 49 52 55 96 CONECT 52 51 53 97 98 CONECT 53 52 54 CONECT 54 53 99 100 101 CONECT 55 51 56 102 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 62 103 CONECT 59 58 60 61 104 CONECT 60 59 105 106 107 CONECT 61 59 108 CONECT 62 58 63 109 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 69 CONECT 66 65 67 110 CONECT 67 66 68 CONECT 68 67 69 9 CONECT 69 68 65 CONECT 70 2 71 72 CONECT 71 70 111 112 CONECT 72 70 CONECT 73 1 CONECT 74 1 CONECT 75 3 CONECT 76 7 CONECT 77 8 CONECT 78 13 CONECT 79 18 CONECT 80 18 CONECT 81 19 CONECT 82 23 CONECT 83 23 CONECT 84 24 CONECT 85 28 CONECT 86 32 CONECT 87 33 CONECT 88 33 CONECT 89 33 CONECT 90 34 CONECT 91 38 CONECT 92 42 CONECT 93 42 CONECT 94 43 CONECT 95 47 CONECT 96 51 CONECT 97 52 CONECT 98 52 CONECT 99 54 CONECT 100 54 CONECT 101 54 CONECT 102 55 CONECT 103 58 CONECT 104 59 CONECT 105 60 CONECT 106 60 CONECT 107 60 CONECT 108 61 CONECT 109 62 CONECT 110 66 CONECT 111 71 CONECT 112 71 MASTER 0 0 0 0 0 0 0 0 112 0 236 0 END SMILES for NP0022531 (Thioactin)[H]O[C@@]([H])(C([H])([H])[H])[C@]1([H])N([H])C(=O)C2=C([H])SC(=N2)C2=C([H])C([H])=C(N=C2C2=C([H])OC(=N2)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C2=C([H])SC(=N2)[C@]([H])(N([H])C(=O)C2=C([H])SC(=N2)C([H])([H])N([H])C(=O)C2=C([H])OC(=N2)[C@@]([H])(N([H])C1=O)C([H])([H])SC([H])([H])[H])C([H])([H])[H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])[H] INCHI for NP0022531 (Thioactin)InChI=1S/C43H40N14O11S4/c1-16(32(44)59)46-35(62)22-8-7-21-31(51-22)23-10-67-40(53-23)18(3)48-33(60)17(2)47-37(64)26-14-71-42(55-26)19(4)49-36(63)25-13-70-29(50-25)9-45-34(61)24-11-68-41(54-24)28(12-69-6)52-39(66)30(20(5)58)57-38(65)27-15-72-43(21)56-27/h7-8,10-11,13-15,19-20,28,30,58H,1-3,9,12H2,4-6H3,(H2,44,59)(H,45,61)(H,46,62)(H,47,64)(H,48,60)(H,49,63)(H,52,66)(H,57,65)/t19-,20+,28+,30+/m1/s1 3D Structure for NP0022531 (Thioactin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C43H40N14O11S4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1057.1200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1056.18838 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-{[(14S,17R,31R)-14-[(1S)-1-hydroxyethyl]-31-methyl-38,41-dimethylidene-17-[(methylsulfanyl)methyl]-12,15,22,29,36,39-hexaoxo-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2,4,6,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaen-4-yl]formamido}prop-2-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 2-{[(14S,17R,31R)-14-[(1S)-1-hydroxyethyl]-31-methyl-38,41-dimethylidene-17-[(methylsulfanyl)methyl]-12,15,22,29,36,39-hexaoxo-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2,4,6,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaen-4-yl]formamido}prop-2-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CSCC1NC(=O)C(NC(=O)C2=CSC(=N2)C2=C(N=C(C=C2)C(=O)NC(=C)C(N)=O)C2=COC(=N2)C(=C)NC(=O)C(=C)NC(=O)C2=CSC(=N2)C(C)NC(=O)C2=CSC(CNC(=O)C3=COC1=N3)=N2)C(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C43H40N14O11S4/c1-16(32(44)59)46-35(62)22-8-7-21-31(51-22)23-10-67-40(53-23)18(3)48-33(60)17(2)47-37(64)26-14-71-42(55-26)19(4)49-36(63)25-13-70-29(50-25)9-45-34(61)24-11-68-41(54-24)28(12-69-6)52-39(66)30(20(5)58)57-38(65)27-15-72-43(21)56-27/h7-8,10-11,13-15,19-20,28,30,58H,1-3,9,12H2,4-6H3,(H2,44,59)(H,45,61)(H,46,62)(H,47,64)(H,48,60)(H,49,63)(H,52,66)(H,57,65) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | OIADYYNTHJZNLB-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Species Where Detected |
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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 | NPA000334 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00016433 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 17298648 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 16142144 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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