Showing NP-Card for Boydine D (NP0013406)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 22:46:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:14:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0013406 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Boydine D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Boydine D is found in Pseudallescheria. It was first documented in 2002 (PMID: 28267306). Based on a literature review very few articles have been published on (1R,11R,14S,15S)-5-hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]Henicosa-4(9),5,7,16,19-pentaen-15-yl (2R,3S,4S)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate (PMID: 25319640) (PMID: 26389440) (PMID: 26389428) (PMID: 26389376). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0013406 (Boydine D)Mrv1652307042106563D 79 83 0 0 0 0 999 V2000 7.8237 2.3805 -1.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6559 1.6599 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 0.4183 -0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3470 -0.2041 -1.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3039 -0.3145 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2064 -1.5298 -0.6658 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3480 0.1795 0.7610 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1172 0.6312 2.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3048 1.1478 0.3640 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5535 1.4797 1.5419 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3215 0.6914 -0.6831 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9973 0.3728 -1.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6563 -0.5524 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7204 -1.6603 -0.7186 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9432 -0.5297 1.0619 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3281 -1.6596 1.5874 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0358 -2.0831 2.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7828 -3.0808 3.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2459 -3.9973 3.5190 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3503 -3.9053 2.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7576 -2.8826 1.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9507 -2.8210 1.1189 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5832 -1.7074 0.1667 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5346 -2.4102 -1.1412 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5554 -3.5754 -2.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7814 -1.1342 -0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4597 -1.9366 -1.1954 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1563 0.2101 -0.3793 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3593 0.9242 -0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4443 0.6152 -1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4560 -0.5390 -2.1861 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5170 1.4709 -1.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5023 2.6217 -0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4433 2.9408 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3551 2.0849 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0748 2.0775 0.9184 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2014 1.2009 0.0528 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5457 2.1776 -1.3067 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8039 3.2197 -2.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0609 0.6067 0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 1.4238 1.2489 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8949 -0.7757 0.9896 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1128 -1.5299 1.9336 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6790 2.4359 -2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7311 1.7708 -0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9407 3.3889 -0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0533 2.2208 0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9536 -1.1842 -2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4914 0.4363 -2.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3381 -0.3625 -1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 -0.7695 1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8685 -0.0304 2.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1906 0.4548 1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8372 1.6752 2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7450 2.0952 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8503 2.1130 1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5198 1.4592 -0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0029 0.8041 -2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3831 0.7635 -2.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0943 -0.7409 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5288 -2.5153 0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8790 -1.4705 3.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4577 -3.1521 4.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9497 -4.8123 2.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1238 -3.7908 0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8294 -2.5687 1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3351 -4.0246 -1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0688 -3.0246 -2.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9447 -4.3775 -2.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2234 -0.7693 -2.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3916 1.2890 -2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3727 3.2885 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4753 3.8377 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6551 3.0915 1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1550 1.5594 1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5822 2.5874 -2.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2943 3.7600 -2.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2147 3.9846 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1809 -1.1286 2.9665 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 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 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 2 0 0 0 0 18 19 1 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 1 0 0 0 0 23 24 1 6 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 6 0 0 0 38 39 1 0 0 0 0 37 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 16 1 0 0 0 0 43 21 1 0 0 0 0 42 23 1 0 0 0 0 37 28 1 0 0 0 0 35 29 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 47 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 4 50 1 0 0 0 0 7 51 1 1 0 0 0 8 52 1 0 0 0 0 8 53 1 0 0 0 0 8 54 1 0 0 0 0 9 55 1 6 0 0 0 10 56 1 0 0 0 0 11 57 1 6 0 0 0 12 58 1 0 0 0 0 12 59 1 0 0 0 0 12 60 1 0 0 0 0 16 61 1 6 0 0 0 17 62 1 0 0 0 0 18 63 1 0 0 0 0 20 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 39 76 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 43 79 1 1 0 0 0 M END 3D MOL for NP0013406 (Boydine D)RDKit 3D 79 83 0 0 0 0 0 0 0 0999 V2000 7.8237 2.3805 -1.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6559 1.6599 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 0.4183 -0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3470 -0.2041 -1.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3039 -0.3145 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2064 -1.5298 -0.6658 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3480 0.1795 0.7610 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1172 0.6312 2.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3048 1.1478 0.3640 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5535 1.4797 1.5419 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3215 0.6914 -0.6831 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9973 0.3728 -1.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6563 -0.5524 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7204 -1.6603 -0.7186 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9432 -0.5297 1.0619 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3281 -1.6596 1.5874 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0358 -2.0831 2.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7828 -3.0808 3.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2459 -3.9973 3.5190 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3503 -3.9053 2.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7576 -2.8826 1.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9507 -2.8210 1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5832 -1.7074 0.1667 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5346 -2.4102 -1.1412 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5554 -3.5754 -2.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7814 -1.1342 -0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4597 -1.9366 -1.1954 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1563 0.2101 -0.3793 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3593 0.9242 -0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4443 0.6152 -1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4560 -0.5390 -2.1861 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5170 1.4709 -1.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5023 2.6217 -0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4433 2.9408 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3551 2.0849 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0748 2.0775 0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2014 1.2009 0.0528 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5457 2.1776 -1.3067 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8039 3.2197 -2.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0609 0.6067 0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 1.4238 1.2489 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8949 -0.7757 0.9896 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1128 -1.5299 1.9336 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6790 2.4359 -2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7311 1.7708 -0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9407 3.3889 -0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0533 2.2208 0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9536 -1.1842 -2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4914 0.4363 -2.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3381 -0.3625 -1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 -0.7695 1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8685 -0.0304 2.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1906 0.4548 1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8372 1.6752 2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7450 2.0952 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8503 2.1130 1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5198 1.4592 -0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0029 0.8041 -2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3831 0.7635 -2.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0943 -0.7409 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5288 -2.5153 0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8790 -1.4705 3.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4577 -3.1521 4.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9497 -4.8123 2.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1238 -3.7908 0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8294 -2.5687 1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3351 -4.0246 -1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0688 -3.0246 -2.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9447 -4.3775 -2.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2234 -0.7693 -2.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3916 1.2890 -2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3727 3.2885 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4753 3.8377 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6551 3.0915 1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1550 1.5594 1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5822 2.5874 -2.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2943 3.7600 -2.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2147 3.9846 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1809 -1.1286 2.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 6 24 25 1 0 23 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 1 0 37 38 1 6 38 39 1 0 37 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 16 1 0 43 21 1 0 42 23 1 0 37 28 1 0 35 29 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 47 1 0 4 48 1 0 4 49 1 0 4 50 1 0 7 51 1 1 8 52 1 0 8 53 1 0 8 54 1 0 9 55 1 6 10 56 1 0 11 57 1 6 12 58 1 0 12 59 1 0 12 60 1 0 16 61 1 6 17 62 1 0 18 63 1 0 20 64 1 0 22 65 1 0 22 66 1 0 25 67 1 0 25 68 1 0 25 69 1 0 31 70 1 0 32 71 1 0 33 72 1 0 34 73 1 0 36 74 1 0 36 75 1 0 39 76 1 0 39 77 1 0 39 78 1 0 43 79 1 1 M END 3D SDF for NP0013406 (Boydine D)Mrv1652307042106563D 79 83 0 0 0 0 999 V2000 7.8237 2.3805 -1.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6559 1.6599 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 0.4183 -0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3470 -0.2041 -1.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3039 -0.3145 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2064 -1.5298 -0.6658 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3480 0.1795 0.7610 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1172 0.6312 2.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3048 1.1478 0.3640 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5535 1.4797 1.5419 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3215 0.6914 -0.6831 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9973 0.3728 -1.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6563 -0.5524 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7204 -1.6603 -0.7186 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9432 -0.5297 1.0619 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3281 -1.6596 1.5874 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0358 -2.0831 2.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7828 -3.0808 3.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2459 -3.9973 3.5190 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3503 -3.9053 2.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7576 -2.8826 1.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9507 -2.8210 1.1189 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5832 -1.7074 0.1667 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5346 -2.4102 -1.1412 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5554 -3.5754 -2.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7814 -1.1342 -0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4597 -1.9366 -1.1954 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1563 0.2101 -0.3793 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3593 0.9242 -0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4443 0.6152 -1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4560 -0.5390 -2.1861 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5170 1.4709 -1.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5023 2.6217 -0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4433 2.9408 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3551 2.0849 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0748 2.0775 0.9184 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2014 1.2009 0.0528 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5457 2.1776 -1.3067 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8039 3.2197 -2.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0609 0.6067 0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 1.4238 1.2489 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8949 -0.7757 0.9896 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1128 -1.5299 1.9336 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6790 2.4359 -2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7311 1.7708 -0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9407 3.3889 -0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0533 2.2208 0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9536 -1.1842 -2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4914 0.4363 -2.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3381 -0.3625 -1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 -0.7695 1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8685 -0.0304 2.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1906 0.4548 1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8372 1.6752 2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7450 2.0952 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8503 2.1130 1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5198 1.4592 -0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0029 0.8041 -2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3831 0.7635 -2.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0943 -0.7409 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5288 -2.5153 0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8790 -1.4705 3.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4577 -3.1521 4.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9497 -4.8123 2.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1238 -3.7908 0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8294 -2.5687 1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3351 -4.0246 -1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0688 -3.0246 -2.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9447 -4.3775 -2.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2234 -0.7693 -2.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3916 1.2890 -2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3727 3.2885 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4753 3.8377 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6551 3.0915 1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1550 1.5594 1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5822 2.5874 -2.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2943 3.7600 -2.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2147 3.9846 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1809 -1.1286 2.9665 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 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 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 2 0 0 0 0 18 19 1 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 1 0 0 0 0 23 24 1 6 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 6 0 0 0 38 39 1 0 0 0 0 37 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 16 1 0 0 0 0 43 21 1 0 0 0 0 42 23 1 0 0 0 0 37 28 1 0 0 0 0 35 29 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 47 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 4 50 1 0 0 0 0 7 51 1 1 0 0 0 8 52 1 0 0 0 0 8 53 1 0 0 0 0 8 54 1 0 0 0 0 9 55 1 6 0 0 0 10 56 1 0 0 0 0 11 57 1 6 0 0 0 12 58 1 0 0 0 0 12 59 1 0 0 0 0 12 60 1 0 0 0 0 16 61 1 6 0 0 0 17 62 1 0 0 0 0 18 63 1 0 0 0 0 20 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 39 76 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 43 79 1 1 0 0 0 M END > <DATABASE_ID> NP0013406 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C2N3C(=O)[C@@]4(SC([H])([H])[H])N(C(=O)[C@]3(SC([H])([H])[H])C([H])([H])C2=C([H])C([H])=C1[H])[C@@]1([H])C(=C([H])OC([H])=C([H])[C@]1([H])OC(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H])C4([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C31H36N2O8S2/c1-7-16(2)25(35)17(3)26(36)18(4)27(37)41-22-11-12-40-15-20-14-31(43-6)28(38)32-23-19(9-8-10-21(23)34)13-30(32,42-5)29(39)33(31)24(20)22/h7-12,15,17-18,22,24,26,34,36H,13-14H2,1-6H3/b16-7+/t17-,18-,22+,24+,26+,30-,31-/m1/s1 > <INCHI_KEY> QRBLNDFKPJFNFP-IDYPZPIUSA-N > <FORMULA> C31H36N2O8S2 > <MOLECULAR_WEIGHT> 628.76 > <EXACT_MASS> 628.191308475 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 79 > <JCHEM_AVERAGE_POLARIZABILITY> 65.16315916312908 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,11R,14S,15S)-5-hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,20}]henicosa-4,6,8,16,19-pentaen-15-yl (2R,3S,4S,6E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate > <ALOGPS_LOGP> 2.87 > <JCHEM_LOGP> 4.556002985999999 > <ALOGPS_LOGS> -4.64 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.264517716010392 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.528527788385368 > <JCHEM_PKA_STRONGEST_BASIC> -3.1198159560030057 > <JCHEM_POLAR_SURFACE_AREA> 133.68 > <JCHEM_REFRACTIVITY> 165.1602 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.45e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,11R,14S,15S)-5-hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,20}]henicosa-4,6,8,16,19-pentaen-15-yl (2R,3S,4S,6E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0013406 (Boydine D)RDKit 3D 79 83 0 0 0 0 0 0 0 0999 V2000 7.8237 2.3805 -1.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6559 1.6599 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 0.4183 -0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3470 -0.2041 -1.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3039 -0.3145 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2064 -1.5298 -0.6658 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3480 0.1795 0.7610 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1172 0.6312 2.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3048 1.1478 0.3640 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5535 1.4797 1.5419 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3215 0.6914 -0.6831 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9973 0.3728 -1.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6563 -0.5524 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7204 -1.6603 -0.7186 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9432 -0.5297 1.0619 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3281 -1.6596 1.5874 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0358 -2.0831 2.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7828 -3.0808 3.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2459 -3.9973 3.5190 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3503 -3.9053 2.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7576 -2.8826 1.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9507 -2.8210 1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5832 -1.7074 0.1667 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5346 -2.4102 -1.1412 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5554 -3.5754 -2.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7814 -1.1342 -0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4597 -1.9366 -1.1954 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1563 0.2101 -0.3793 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3593 0.9242 -0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4443 0.6152 -1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4560 -0.5390 -2.1861 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5170 1.4709 -1.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5023 2.6217 -0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4433 2.9408 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3551 2.0849 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0748 2.0775 0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2014 1.2009 0.0528 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5457 2.1776 -1.3067 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8039 3.2197 -2.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0609 0.6067 0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 1.4238 1.2489 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8949 -0.7757 0.9896 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1128 -1.5299 1.9336 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6790 2.4359 -2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7311 1.7708 -0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9407 3.3889 -0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0533 2.2208 0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9536 -1.1842 -2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4914 0.4363 -2.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3381 -0.3625 -1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 -0.7695 1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8685 -0.0304 2.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1906 0.4548 1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8372 1.6752 2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7450 2.0952 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8503 2.1130 1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5198 1.4592 -0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0029 0.8041 -2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3831 0.7635 -2.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0943 -0.7409 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5288 -2.5153 0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8790 -1.4705 3.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4577 -3.1521 4.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9497 -4.8123 2.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1238 -3.7908 0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8294 -2.5687 1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3351 -4.0246 -1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0688 -3.0246 -2.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9447 -4.3775 -2.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2234 -0.7693 -2.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3916 1.2890 -2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3727 3.2885 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4753 3.8377 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6551 3.0915 1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1550 1.5594 1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5822 2.5874 -2.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2943 3.7600 -2.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2147 3.9846 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1809 -1.1286 2.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 6 24 25 1 0 23 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 1 0 37 38 1 6 38 39 1 0 37 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 16 1 0 43 21 1 0 42 23 1 0 37 28 1 0 35 29 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 47 1 0 4 48 1 0 4 49 1 0 4 50 1 0 7 51 1 1 8 52 1 0 8 53 1 0 8 54 1 0 9 55 1 6 10 56 1 0 11 57 1 6 12 58 1 0 12 59 1 0 12 60 1 0 16 61 1 6 17 62 1 0 18 63 1 0 20 64 1 0 22 65 1 0 22 66 1 0 25 67 1 0 25 68 1 0 25 69 1 0 31 70 1 0 32 71 1 0 33 72 1 0 34 73 1 0 36 74 1 0 36 75 1 0 39 76 1 0 39 77 1 0 39 78 1 0 43 79 1 1 M END PDB for NP0013406 (Boydine D)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 7.824 2.381 -1.044 0.00 0.00 C+0 HETATM 2 C UNK 0 6.656 1.660 -0.435 0.00 0.00 C+0 HETATM 3 C UNK 0 6.419 0.418 -0.783 0.00 0.00 C+0 HETATM 4 C UNK 0 7.347 -0.204 -1.781 0.00 0.00 C+0 HETATM 5 C UNK 0 5.304 -0.315 -0.216 0.00 0.00 C+0 HETATM 6 O UNK 0 5.206 -1.530 -0.666 0.00 0.00 O+0 HETATM 7 C UNK 0 4.348 0.180 0.761 0.00 0.00 C+0 HETATM 8 C UNK 0 5.117 0.631 2.012 0.00 0.00 C+0 HETATM 9 C UNK 0 3.305 1.148 0.364 0.00 0.00 C+0 HETATM 10 O UNK 0 2.554 1.480 1.542 0.00 0.00 O+0 HETATM 11 C UNK 0 2.321 0.691 -0.683 0.00 0.00 C+0 HETATM 12 C UNK 0 2.997 0.373 -1.969 0.00 0.00 C+0 HETATM 13 C UNK 0 1.656 -0.552 -0.128 0.00 0.00 C+0 HETATM 14 O UNK 0 1.720 -1.660 -0.719 0.00 0.00 O+0 HETATM 15 O UNK 0 0.943 -0.530 1.062 0.00 0.00 O+0 HETATM 16 C UNK 0 0.328 -1.660 1.587 0.00 0.00 C+0 HETATM 17 C UNK 0 1.036 -2.083 2.851 0.00 0.00 C+0 HETATM 18 C UNK 0 0.783 -3.081 3.666 0.00 0.00 C+0 HETATM 19 O UNK 0 -0.246 -3.997 3.519 0.00 0.00 O+0 HETATM 20 C UNK 0 -1.350 -3.905 2.691 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.758 -2.883 1.999 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.951 -2.821 1.119 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.583 -1.707 0.167 0.00 0.00 C+0 HETATM 24 S UNK 0 -1.535 -2.410 -1.141 0.00 0.00 S+0 HETATM 25 C UNK 0 -2.555 -3.575 -2.113 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.781 -1.134 -0.500 0.00 0.00 C+0 HETATM 27 O UNK 0 -4.460 -1.937 -1.195 0.00 0.00 O+0 HETATM 28 N UNK 0 -4.156 0.210 -0.379 0.00 0.00 N+0 HETATM 29 C UNK 0 -5.359 0.924 -0.592 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.444 0.615 -1.419 0.00 0.00 C+0 HETATM 31 O UNK 0 -6.456 -0.539 -2.186 0.00 0.00 O+0 HETATM 32 C UNK 0 -7.517 1.471 -1.470 0.00 0.00 C+0 HETATM 33 C UNK 0 -7.502 2.622 -0.703 0.00 0.00 C+0 HETATM 34 C UNK 0 -6.443 2.941 0.116 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.355 2.085 0.177 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.075 2.078 0.918 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.201 1.201 0.053 0.00 0.00 C+0 HETATM 38 S UNK 0 -2.546 2.178 -1.307 0.00 0.00 S+0 HETATM 39 C UNK 0 -3.804 3.220 -2.086 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.061 0.607 0.789 0.00 0.00 C+0 HETATM 41 O UNK 0 -1.209 1.424 1.249 0.00 0.00 O+0 HETATM 42 N UNK 0 -1.895 -0.776 0.990 0.00 0.00 N+0 HETATM 43 C UNK 0 -1.113 -1.530 1.934 0.00 0.00 C+0 HETATM 44 H UNK 0 7.679 2.436 -2.131 0.00 0.00 H+0 HETATM 45 H UNK 0 8.731 1.771 -0.855 0.00 0.00 H+0 HETATM 46 H UNK 0 7.941 3.389 -0.612 0.00 0.00 H+0 HETATM 47 H UNK 0 6.053 2.221 0.278 0.00 0.00 H+0 HETATM 48 H UNK 0 6.954 -1.184 -2.139 0.00 0.00 H+0 HETATM 49 H UNK 0 7.491 0.436 -2.672 0.00 0.00 H+0 HETATM 50 H UNK 0 8.338 -0.363 -1.275 0.00 0.00 H+0 HETATM 51 H UNK 0 3.744 -0.770 1.102 0.00 0.00 H+0 HETATM 52 H UNK 0 4.869 -0.030 2.878 0.00 0.00 H+0 HETATM 53 H UNK 0 6.191 0.455 1.828 0.00 0.00 H+0 HETATM 54 H UNK 0 4.837 1.675 2.217 0.00 0.00 H+0 HETATM 55 H UNK 0 3.745 2.095 0.030 0.00 0.00 H+0 HETATM 56 H UNK 0 1.850 2.113 1.204 0.00 0.00 H+0 HETATM 57 H UNK 0 1.520 1.459 -0.791 0.00 0.00 H+0 HETATM 58 H UNK 0 4.003 0.804 -2.082 0.00 0.00 H+0 HETATM 59 H UNK 0 2.383 0.764 -2.854 0.00 0.00 H+0 HETATM 60 H UNK 0 3.094 -0.741 -2.097 0.00 0.00 H+0 HETATM 61 H UNK 0 0.529 -2.515 0.878 0.00 0.00 H+0 HETATM 62 H UNK 0 1.879 -1.470 3.125 0.00 0.00 H+0 HETATM 63 H UNK 0 1.458 -3.152 4.504 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.950 -4.812 2.617 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.124 -3.791 0.575 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.829 -2.569 1.744 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.335 -4.025 -1.444 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.069 -3.025 -2.933 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.945 -4.378 -2.547 0.00 0.00 H+0 HETATM 70 H UNK 0 -7.223 -0.769 -2.778 0.00 0.00 H+0 HETATM 71 H UNK 0 -8.392 1.289 -2.092 0.00 0.00 H+0 HETATM 72 H UNK 0 -8.373 3.289 -0.764 0.00 0.00 H+0 HETATM 73 H UNK 0 -6.475 3.838 0.688 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.655 3.091 1.058 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.155 1.559 1.904 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.582 2.587 -2.568 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.294 3.760 -2.919 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.215 3.985 -1.416 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.181 -1.129 2.966 0.00 0.00 H+0 CONECT 1 2 44 45 46 CONECT 2 1 3 47 CONECT 3 2 4 5 CONECT 4 3 48 49 50 CONECT 5 3 6 7 CONECT 6 5 CONECT 7 5 8 9 51 CONECT 8 7 52 53 54 CONECT 9 7 10 11 55 CONECT 10 9 56 CONECT 11 9 12 13 57 CONECT 12 11 58 59 60 CONECT 13 11 14 15 CONECT 14 13 CONECT 15 13 16 CONECT 16 15 17 43 61 CONECT 17 16 18 62 CONECT 18 17 19 63 CONECT 19 18 20 CONECT 20 19 21 64 CONECT 21 20 22 43 CONECT 22 21 23 65 66 CONECT 23 22 24 26 42 CONECT 24 23 25 CONECT 25 24 67 68 69 CONECT 26 23 27 28 CONECT 27 26 CONECT 28 26 29 37 CONECT 29 28 30 35 CONECT 30 29 31 32 CONECT 31 30 70 CONECT 32 30 33 71 CONECT 33 32 34 72 CONECT 34 33 35 73 CONECT 35 34 36 29 CONECT 36 35 37 74 75 CONECT 37 36 38 40 28 CONECT 38 37 39 CONECT 39 38 76 77 78 CONECT 40 37 41 42 CONECT 41 40 CONECT 42 40 43 23 CONECT 43 42 16 21 79 CONECT 44 1 CONECT 45 1 CONECT 46 1 CONECT 47 2 CONECT 48 4 CONECT 49 4 CONECT 50 4 CONECT 51 7 CONECT 52 8 CONECT 53 8 CONECT 54 8 CONECT 55 9 CONECT 56 10 CONECT 57 11 CONECT 58 12 CONECT 59 12 CONECT 60 12 CONECT 61 16 CONECT 62 17 CONECT 63 18 CONECT 64 20 CONECT 65 22 CONECT 66 22 CONECT 67 25 CONECT 68 25 CONECT 69 25 CONECT 70 31 CONECT 71 32 CONECT 72 33 CONECT 73 34 CONECT 74 36 CONECT 75 36 CONECT 76 39 CONECT 77 39 CONECT 78 39 CONECT 79 43 MASTER 0 0 0 0 0 0 0 0 79 0 166 0 END SMILES for NP0013406 (Boydine D)[H]OC1=C2N3C(=O)[C@@]4(SC([H])([H])[H])N(C(=O)[C@]3(SC([H])([H])[H])C([H])([H])C2=C([H])C([H])=C1[H])[C@@]1([H])C(=C([H])OC([H])=C([H])[C@]1([H])OC(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H])C4([H])[H] INCHI for NP0013406 (Boydine D)InChI=1S/C31H36N2O8S2/c1-7-16(2)25(35)17(3)26(36)18(4)27(37)41-22-11-12-40-15-20-14-31(43-6)28(38)32-23-19(9-8-10-21(23)34)13-30(32,42-5)29(39)33(31)24(20)22/h7-12,15,17-18,22,24,26,34,36H,13-14H2,1-6H3/b16-7+/t17-,18-,22+,24+,26+,30-,31-/m1/s1 3D Structure for NP0013406 (Boydine D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C31H36N2O8S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 628.7600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 628.19131 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,11R,14S,15S)-5-hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,20}]henicosa-4,6,8,16,19-pentaen-15-yl (2R,3S,4S,6E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,11R,14S,15S)-5-hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,20}]henicosa-4,6,8,16,19-pentaen-15-yl (2R,3S,4S,6E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CS[C@@]12CC3=COC=C[C@H](OC(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)C(C)=CC)[C@H]3N1C(=O)[C@@]1(CC3=C(N1C2=O)C(O)=CC=C3)SC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C31H36N2O8S2/c1-7-16(2)25(35)17(3)26(36)18(4)27(37)41-22-11-12-40-15-20-14-31(43-6)28(38)32-23-19(9-8-10-21(23)34)13-30(32,42-5)29(39)33(31)24(20)22/h7-12,15,17-18,22,24,26,34,36H,13-14H2,1-6H3/t17-,18-,22+,24+,26+,30-,31-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | QRBLNDFKPJFNFP-IDYPZPIUSA-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 | NPA007823 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139585278 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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