Showing NP-Card for Chaxamycin D (NP0010018)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 19:40:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:04:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0010018 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Chaxamycin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Chaxamycin D is found in Streptomyces. It was first documented in 2011 (PMID: 21553813). Based on a literature review very few articles have been published on (6S,7R,9Z,11R,12S,13S,14S,15S,16S,17R,18R,19Z,21Z)-2,6,11,15,17,23-hexahydroxy-3,7,12,14,16,18,26-heptamethyl-27,29-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]Triaconta-1(28),2,4,9,19,21,23,25-octaen-13-yl acetate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0010018 (Chaxamycin D)Mrv1652307012121303D 94 97 0 0 0 0 999 V2000 -6.1648 -3.9202 1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7497 -3.4718 1.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9793 -3.9482 2.2816 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2170 -2.5405 0.5284 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8443 -2.1185 0.6056 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1951 -2.5690 -0.6041 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9607 -2.3387 -1.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7494 -2.2669 -0.8421 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4650 -2.8362 -2.1120 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0354 -2.9831 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9857 -3.8887 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7889 -3.6252 -1.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0751 -3.3407 -1.4453 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6300 -4.4044 -2.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0060 -3.3390 -0.3450 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9922 -2.0266 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2937 -1.6108 1.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6960 -2.5714 2.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1819 -0.2566 1.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4832 0.1987 2.9344 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7962 0.6439 0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4902 0.2145 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6153 -1.1581 -0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3897 -1.9840 -2.0238 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2975 -1.5165 -2.7695 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1163 1.2619 -1.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7709 1.2409 -2.8164 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 2.7390 -1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5502 3.3863 -2.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3173 3.1581 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2390 4.5582 0.5114 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0272 5.1027 1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7201 6.2401 0.6540 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1776 4.5096 2.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8046 3.2291 2.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4015 2.5611 0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5008 3.0549 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7516 3.6413 0.5434 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2027 4.8781 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8960 2.6529 0.5120 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0636 3.1941 -0.0124 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5625 1.4188 -0.2876 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8685 1.7345 -1.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4393 0.3021 0.1416 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6249 0.9015 0.6430 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8556 -0.7115 1.0572 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5882 -0.2884 1.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7103 2.0909 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0454 2.1865 2.2481 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8626 -3.1333 1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4704 -4.1173 0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2648 -4.8762 1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4224 -2.7090 1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2034 -3.7109 -0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7328 -3.1722 -2.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0486 -2.3929 -1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6028 -1.4325 -2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4767 -1.2259 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -3.7958 -2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1761 -2.7614 1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -4.7603 0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5739 -3.9808 -2.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8693 -5.2736 -1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9616 -4.6019 -3.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7908 -2.3986 2.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6119 -3.5862 2.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1288 -2.4774 3.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7533 -0.4575 3.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2972 -2.0030 -2.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6743 -1.1437 -2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5692 2.8838 -2.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4162 4.4071 -2.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2353 3.0621 -3.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0572 5.3037 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7422 5.0322 2.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8195 2.6688 3.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8404 1.5920 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3341 3.0347 -1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5695 3.9397 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7842 5.7855 0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 4.9873 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9772 4.8779 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1500 2.3333 1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0318 3.3395 -0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4784 1.1808 -0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3233 0.9418 -2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9365 1.5724 -1.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4544 2.6847 -2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8214 -0.2361 -0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7294 0.5972 1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5901 -0.7439 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7356 -0.0939 1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7457 0.5992 2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3763 -1.1243 2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 22 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 28 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 30 48 1 0 0 0 0 48 49 2 0 0 0 0 46 5 1 0 0 0 0 24 13 1 0 0 0 0 23 16 1 0 0 0 0 48 21 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 5 53 1 1 0 0 0 6 54 1 1 0 0 0 7 55 1 0 0 0 0 7 56 1 0 0 0 0 7 57 1 0 0 0 0 8 58 1 6 0 0 0 9 59 1 0 0 0 0 10 60 1 0 0 0 0 11 61 1 0 0 0 0 14 62 1 0 0 0 0 14 63 1 0 0 0 0 14 64 1 0 0 0 0 18 65 1 0 0 0 0 18 66 1 0 0 0 0 18 67 1 0 0 0 0 20 68 1 0 0 0 0 24 69 1 6 0 0 0 25 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 31 74 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 0 0 0 0 36 77 1 0 0 0 0 37 78 1 0 0 0 0 38 79 1 1 0 0 0 39 80 1 0 0 0 0 39 81 1 0 0 0 0 39 82 1 0 0 0 0 40 83 1 1 0 0 0 41 84 1 0 0 0 0 42 85 1 6 0 0 0 43 86 1 0 0 0 0 43 87 1 0 0 0 0 43 88 1 0 0 0 0 44 89 1 6 0 0 0 45 90 1 0 0 0 0 46 91 1 1 0 0 0 47 92 1 0 0 0 0 47 93 1 0 0 0 0 47 94 1 0 0 0 0 M END 3D MOL for NP0010018 (Chaxamycin D)RDKit 3D 94 97 0 0 0 0 0 0 0 0999 V2000 -6.1648 -3.9202 1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7497 -3.4718 1.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9793 -3.9482 2.2816 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2170 -2.5405 0.5284 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8443 -2.1185 0.6056 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1951 -2.5690 -0.6041 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9607 -2.3387 -1.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7494 -2.2669 -0.8421 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4650 -2.8362 -2.1120 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0354 -2.9831 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9857 -3.8887 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7889 -3.6252 -1.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0751 -3.3407 -1.4453 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6300 -4.4044 -2.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0060 -3.3390 -0.3450 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9922 -2.0266 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2937 -1.6108 1.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6960 -2.5714 2.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1819 -0.2566 1.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4832 0.1987 2.9344 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7962 0.6439 0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4902 0.2145 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6153 -1.1581 -0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3897 -1.9840 -2.0238 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2975 -1.5165 -2.7695 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1163 1.2619 -1.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7709 1.2409 -2.8164 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 2.7390 -1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5502 3.3863 -2.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3173 3.1581 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2390 4.5582 0.5114 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0272 5.1027 1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7201 6.2401 0.6540 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1776 4.5096 2.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8046 3.2291 2.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4015 2.5611 0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5008 3.0549 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7516 3.6413 0.5434 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2027 4.8781 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8960 2.6529 0.5120 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0636 3.1941 -0.0124 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5625 1.4188 -0.2876 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8685 1.7345 -1.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4393 0.3021 0.1416 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6249 0.9015 0.6430 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8556 -0.7115 1.0572 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5882 -0.2884 1.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7103 2.0909 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0454 2.1865 2.2481 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8626 -3.1333 1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4704 -4.1173 0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2648 -4.8762 1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4224 -2.7090 1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2034 -3.7109 -0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7328 -3.1722 -2.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0486 -2.3929 -1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6028 -1.4325 -2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4767 -1.2259 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -3.7958 -2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1761 -2.7614 1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -4.7603 0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5739 -3.9808 -2.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8693 -5.2736 -1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9616 -4.6019 -3.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7908 -2.3986 2.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6119 -3.5862 2.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1288 -2.4774 3.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7533 -0.4575 3.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2972 -2.0030 -2.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6743 -1.1437 -2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5692 2.8838 -2.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4162 4.4071 -2.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2353 3.0621 -3.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0572 5.3037 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7422 5.0322 2.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8195 2.6688 3.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8404 1.5920 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3341 3.0347 -1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5695 3.9397 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7842 5.7855 0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 4.9873 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9772 4.8779 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1500 2.3333 1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0318 3.3395 -0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4784 1.1808 -0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3233 0.9418 -2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9365 1.5724 -1.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4544 2.6847 -2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8214 -0.2361 -0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7294 0.5972 1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5901 -0.7439 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7356 -0.0939 1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7457 0.5992 2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3763 -1.1243 2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 6 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 22 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 28 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 30 48 1 0 48 49 2 0 46 5 1 0 24 13 1 0 23 16 1 0 48 21 1 0 1 50 1 0 1 51 1 0 1 52 1 0 5 53 1 1 6 54 1 1 7 55 1 0 7 56 1 0 7 57 1 0 8 58 1 6 9 59 1 0 10 60 1 0 11 61 1 0 14 62 1 0 14 63 1 0 14 64 1 0 18 65 1 0 18 66 1 0 18 67 1 0 20 68 1 0 24 69 1 6 25 70 1 0 29 71 1 0 29 72 1 0 29 73 1 0 31 74 1 0 34 75 1 0 35 76 1 0 36 77 1 0 37 78 1 0 38 79 1 1 39 80 1 0 39 81 1 0 39 82 1 0 40 83 1 1 41 84 1 0 42 85 1 6 43 86 1 0 43 87 1 0 43 88 1 0 44 89 1 6 45 90 1 0 46 91 1 1 47 92 1 0 47 93 1 0 47 94 1 0 M END 3D SDF for NP0010018 (Chaxamycin D)Mrv1652307012121303D 94 97 0 0 0 0 999 V2000 -6.1648 -3.9202 1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7497 -3.4718 1.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9793 -3.9482 2.2816 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2170 -2.5405 0.5284 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8443 -2.1185 0.6056 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1951 -2.5690 -0.6041 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9607 -2.3387 -1.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7494 -2.2669 -0.8421 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4650 -2.8362 -2.1120 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0354 -2.9831 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9857 -3.8887 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7889 -3.6252 -1.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0751 -3.3407 -1.4453 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6300 -4.4044 -2.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0060 -3.3390 -0.3450 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9922 -2.0266 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2937 -1.6108 1.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6960 -2.5714 2.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1819 -0.2566 1.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4832 0.1987 2.9344 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7962 0.6439 0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4902 0.2145 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6153 -1.1581 -0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3897 -1.9840 -2.0238 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2975 -1.5165 -2.7695 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1163 1.2619 -1.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7709 1.2409 -2.8164 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 2.7390 -1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5502 3.3863 -2.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3173 3.1581 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2390 4.5582 0.5114 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0272 5.1027 1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7201 6.2401 0.6540 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1776 4.5096 2.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8046 3.2291 2.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4015 2.5611 0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5008 3.0549 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7516 3.6413 0.5434 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2027 4.8781 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8960 2.6529 0.5120 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0636 3.1941 -0.0124 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5625 1.4188 -0.2876 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8685 1.7345 -1.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4393 0.3021 0.1416 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6249 0.9015 0.6430 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8556 -0.7115 1.0572 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5882 -0.2884 1.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7103 2.0909 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0454 2.1865 2.2481 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8626 -3.1333 1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4704 -4.1173 0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2648 -4.8762 1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4224 -2.7090 1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2034 -3.7109 -0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7328 -3.1722 -2.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0486 -2.3929 -1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6028 -1.4325 -2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4767 -1.2259 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -3.7958 -2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1761 -2.7614 1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -4.7603 0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5739 -3.9808 -2.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8693 -5.2736 -1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9616 -4.6019 -3.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7908 -2.3986 2.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6119 -3.5862 2.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1288 -2.4774 3.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7533 -0.4575 3.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2972 -2.0030 -2.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6743 -1.1437 -2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5692 2.8838 -2.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4162 4.4071 -2.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2353 3.0621 -3.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0572 5.3037 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7422 5.0322 2.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8195 2.6688 3.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8404 1.5920 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3341 3.0347 -1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5695 3.9397 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7842 5.7855 0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 4.9873 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9772 4.8779 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1500 2.3333 1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0318 3.3395 -0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4784 1.1808 -0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3233 0.9418 -2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9365 1.5724 -1.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4544 2.6847 -2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8214 -0.2361 -0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7294 0.5972 1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5901 -0.7439 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7356 -0.0939 1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7457 0.5992 2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3763 -1.1243 2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 22 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 28 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 30 48 1 0 0 0 0 48 49 2 0 0 0 0 46 5 1 0 0 0 0 24 13 1 0 0 0 0 23 16 1 0 0 0 0 48 21 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 5 53 1 1 0 0 0 6 54 1 1 0 0 0 7 55 1 0 0 0 0 7 56 1 0 0 0 0 7 57 1 0 0 0 0 8 58 1 6 0 0 0 9 59 1 0 0 0 0 10 60 1 0 0 0 0 11 61 1 0 0 0 0 14 62 1 0 0 0 0 14 63 1 0 0 0 0 14 64 1 0 0 0 0 18 65 1 0 0 0 0 18 66 1 0 0 0 0 18 67 1 0 0 0 0 20 68 1 0 0 0 0 24 69 1 6 0 0 0 25 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 31 74 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 0 0 0 0 36 77 1 0 0 0 0 37 78 1 0 0 0 0 38 79 1 1 0 0 0 39 80 1 0 0 0 0 39 81 1 0 0 0 0 39 82 1 0 0 0 0 40 83 1 1 0 0 0 41 84 1 0 0 0 0 42 85 1 6 0 0 0 43 86 1 0 0 0 0 43 87 1 0 0 0 0 43 88 1 0 0 0 0 44 89 1 6 0 0 0 45 90 1 0 0 0 0 46 91 1 1 0 0 0 47 92 1 0 0 0 0 47 93 1 0 0 0 0 47 94 1 0 0 0 0 M END > <DATABASE_ID> NP0010018 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C2C(=O)C3=C(C(=O)C2=C2C(O[C@](O\C([H])=C([H])/[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(\C([H])=C(\[H])/C(/[H])=C([H])\C(=O)N3[H])C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])O[H])=C1C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C36H45NO12/c1-15-11-9-10-12-23(40)37-27-17(3)30(43)24-25(32(27)45)31(44)20(6)34-26(24)35(46)36(8,49-34)47-14-13-22(39)16(2)33(48-21(7)38)19(5)29(42)18(4)28(15)41/h9-16,18-19,22,28-29,33,35,39,41-42,44,46H,1-8H3,(H,37,40)/b11-9-,12-10-,14-13-/t15-,16+,18+,19+,22-,28-,29+,33+,35+,36-/m1/s1 > <INCHI_KEY> QWIHJIQXNOWSHR-CAGGHOGLSA-N > <FORMULA> C36H45NO12 > <MOLECULAR_WEIGHT> 683.751 > <EXACT_MASS> 683.294175893 > <JCHEM_ACCEPTOR_COUNT> 11 > <JCHEM_ATOM_COUNT> 94 > <JCHEM_AVERAGE_POLARIZABILITY> 69.58463033591312 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (6S,7R,9Z,11R,12S,13S,14S,15S,16S,17R,18R,19Z,21Z)-2,6,11,15,17-pentahydroxy-3,7,12,14,16,18,26-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl acetate > <ALOGPS_LOGP> 2.36 > <JCHEM_LOGP> 2.302778305333332 > <ALOGPS_LOGS> -3.98 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.08605425409205 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.443920722884952 > <JCHEM_PKA_STRONGEST_BASIC> -2.9855714928061596 > <JCHEM_POLAR_SURFACE_AREA> 209.14999999999998 > <JCHEM_REFRACTIVITY> 181.48909999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.17e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (6S,7R,9Z,11R,12S,13S,14S,15S,16S,17R,18R,19Z,21Z)-2,6,11,15,17-pentahydroxy-3,7,12,14,16,18,26-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0010018 (Chaxamycin D)RDKit 3D 94 97 0 0 0 0 0 0 0 0999 V2000 -6.1648 -3.9202 1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7497 -3.4718 1.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9793 -3.9482 2.2816 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2170 -2.5405 0.5284 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8443 -2.1185 0.6056 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1951 -2.5690 -0.6041 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9607 -2.3387 -1.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7494 -2.2669 -0.8421 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4650 -2.8362 -2.1120 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0354 -2.9831 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9857 -3.8887 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7889 -3.6252 -1.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0751 -3.3407 -1.4453 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6300 -4.4044 -2.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0060 -3.3390 -0.3450 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9922 -2.0266 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2937 -1.6108 1.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6960 -2.5714 2.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1819 -0.2566 1.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4832 0.1987 2.9344 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7962 0.6439 0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4902 0.2145 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6153 -1.1581 -0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3897 -1.9840 -2.0238 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2975 -1.5165 -2.7695 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1163 1.2619 -1.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7709 1.2409 -2.8164 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 2.7390 -1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5502 3.3863 -2.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3173 3.1581 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2390 4.5582 0.5114 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0272 5.1027 1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7201 6.2401 0.6540 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1776 4.5096 2.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8046 3.2291 2.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4015 2.5611 0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5008 3.0549 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7516 3.6413 0.5434 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2027 4.8781 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8960 2.6529 0.5120 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0636 3.1941 -0.0124 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5625 1.4188 -0.2876 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8685 1.7345 -1.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4393 0.3021 0.1416 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6249 0.9015 0.6430 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8556 -0.7115 1.0572 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5882 -0.2884 1.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7103 2.0909 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0454 2.1865 2.2481 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8626 -3.1333 1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4704 -4.1173 0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2648 -4.8762 1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4224 -2.7090 1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2034 -3.7109 -0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7328 -3.1722 -2.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0486 -2.3929 -1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6028 -1.4325 -2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4767 -1.2259 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -3.7958 -2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1761 -2.7614 1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -4.7603 0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5739 -3.9808 -2.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8693 -5.2736 -1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9616 -4.6019 -3.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7908 -2.3986 2.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6119 -3.5862 2.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1288 -2.4774 3.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7533 -0.4575 3.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2972 -2.0030 -2.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6743 -1.1437 -2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5692 2.8838 -2.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4162 4.4071 -2.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2353 3.0621 -3.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0572 5.3037 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7422 5.0322 2.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8195 2.6688 3.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8404 1.5920 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3341 3.0347 -1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5695 3.9397 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7842 5.7855 0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 4.9873 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9772 4.8779 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1500 2.3333 1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0318 3.3395 -0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4784 1.1808 -0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3233 0.9418 -2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9365 1.5724 -1.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4544 2.6847 -2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8214 -0.2361 -0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7294 0.5972 1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5901 -0.7439 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7356 -0.0939 1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7457 0.5992 2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3763 -1.1243 2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 6 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 22 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 28 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 30 48 1 0 48 49 2 0 46 5 1 0 24 13 1 0 23 16 1 0 48 21 1 0 1 50 1 0 1 51 1 0 1 52 1 0 5 53 1 1 6 54 1 1 7 55 1 0 7 56 1 0 7 57 1 0 8 58 1 6 9 59 1 0 10 60 1 0 11 61 1 0 14 62 1 0 14 63 1 0 14 64 1 0 18 65 1 0 18 66 1 0 18 67 1 0 20 68 1 0 24 69 1 6 25 70 1 0 29 71 1 0 29 72 1 0 29 73 1 0 31 74 1 0 34 75 1 0 35 76 1 0 36 77 1 0 37 78 1 0 38 79 1 1 39 80 1 0 39 81 1 0 39 82 1 0 40 83 1 1 41 84 1 0 42 85 1 6 43 86 1 0 43 87 1 0 43 88 1 0 44 89 1 6 45 90 1 0 46 91 1 1 47 92 1 0 47 93 1 0 47 94 1 0 M END PDB for NP0010018 (Chaxamycin D)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 -6.165 -3.920 1.336 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.750 -3.472 1.400 0.00 0.00 C+0 HETATM 3 O UNK 0 -3.979 -3.948 2.282 0.00 0.00 O+0 HETATM 4 O UNK 0 -4.217 -2.541 0.528 0.00 0.00 O+0 HETATM 5 C UNK 0 -2.844 -2.119 0.606 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.195 -2.569 -0.604 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.961 -2.339 -1.913 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.749 -2.267 -0.842 0.00 0.00 C+0 HETATM 9 O UNK 0 -0.465 -2.836 -2.112 0.00 0.00 O+0 HETATM 10 C UNK 0 0.035 -2.983 0.178 0.00 0.00 C+0 HETATM 11 C UNK 0 0.986 -3.889 -0.124 0.00 0.00 C+0 HETATM 12 O UNK 0 1.789 -3.625 -1.149 0.00 0.00 O+0 HETATM 13 C UNK 0 3.075 -3.341 -1.445 0.00 0.00 C+0 HETATM 14 C UNK 0 3.630 -4.404 -2.390 0.00 0.00 C+0 HETATM 15 O UNK 0 4.006 -3.339 -0.345 0.00 0.00 O+0 HETATM 16 C UNK 0 3.992 -2.027 0.174 0.00 0.00 C+0 HETATM 17 C UNK 0 4.294 -1.611 1.451 0.00 0.00 C+0 HETATM 18 C UNK 0 4.696 -2.571 2.488 0.00 0.00 C+0 HETATM 19 C UNK 0 4.182 -0.257 1.640 0.00 0.00 C+0 HETATM 20 O UNK 0 4.483 0.199 2.934 0.00 0.00 O+0 HETATM 21 C UNK 0 3.796 0.644 0.633 0.00 0.00 C+0 HETATM 22 C UNK 0 3.490 0.215 -0.669 0.00 0.00 C+0 HETATM 23 C UNK 0 3.615 -1.158 -0.817 0.00 0.00 C+0 HETATM 24 C UNK 0 3.390 -1.984 -2.024 0.00 0.00 C+0 HETATM 25 O UNK 0 2.297 -1.517 -2.769 0.00 0.00 O+0 HETATM 26 C UNK 0 3.116 1.262 -1.550 0.00 0.00 C+0 HETATM 27 O UNK 0 2.771 1.241 -2.816 0.00 0.00 O+0 HETATM 28 C UNK 0 3.029 2.739 -1.196 0.00 0.00 C+0 HETATM 29 C UNK 0 2.550 3.386 -2.504 0.00 0.00 C+0 HETATM 30 C UNK 0 3.317 3.158 0.037 0.00 0.00 C+0 HETATM 31 N UNK 0 3.239 4.558 0.511 0.00 0.00 N+0 HETATM 32 C UNK 0 2.027 5.103 1.102 0.00 0.00 C+0 HETATM 33 O UNK 0 1.720 6.240 0.654 0.00 0.00 O+0 HETATM 34 C UNK 0 1.178 4.510 2.100 0.00 0.00 C+0 HETATM 35 C UNK 0 0.805 3.229 2.083 0.00 0.00 C+0 HETATM 36 C UNK 0 0.402 2.561 0.857 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.501 3.055 0.028 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.752 3.641 0.543 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.203 4.878 -0.195 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.896 2.653 0.512 0.00 0.00 C+0 HETATM 41 O UNK 0 -4.064 3.194 -0.012 0.00 0.00 O+0 HETATM 42 C UNK 0 -2.563 1.419 -0.288 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.869 1.734 -1.745 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.439 0.302 0.142 0.00 0.00 C+0 HETATM 45 O UNK 0 -4.625 0.902 0.643 0.00 0.00 O+0 HETATM 46 C UNK 0 -2.856 -0.712 1.057 0.00 0.00 C+0 HETATM 47 C UNK 0 -1.588 -0.288 1.769 0.00 0.00 C+0 HETATM 48 C UNK 0 3.710 2.091 0.978 0.00 0.00 C+0 HETATM 49 O UNK 0 4.045 2.187 2.248 0.00 0.00 O+0 HETATM 50 H UNK 0 -6.863 -3.133 1.692 0.00 0.00 H+0 HETATM 51 H UNK 0 -6.470 -4.117 0.271 0.00 0.00 H+0 HETATM 52 H UNK 0 -6.265 -4.876 1.875 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.422 -2.709 1.476 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.203 -3.711 -0.534 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.733 -3.172 -2.647 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.049 -2.393 -1.773 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.603 -1.433 -2.441 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.477 -1.226 -0.938 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.669 -3.796 -2.010 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.176 -2.761 1.225 0.00 0.00 H+0 HETATM 61 H UNK 0 0.954 -4.760 0.557 0.00 0.00 H+0 HETATM 62 H UNK 0 4.574 -3.981 -2.799 0.00 0.00 H+0 HETATM 63 H UNK 0 3.869 -5.274 -1.775 0.00 0.00 H+0 HETATM 64 H UNK 0 2.962 -4.602 -3.231 0.00 0.00 H+0 HETATM 65 H UNK 0 5.791 -2.399 2.699 0.00 0.00 H+0 HETATM 66 H UNK 0 4.612 -3.586 2.087 0.00 0.00 H+0 HETATM 67 H UNK 0 4.129 -2.477 3.418 0.00 0.00 H+0 HETATM 68 H UNK 0 4.753 -0.458 3.629 0.00 0.00 H+0 HETATM 69 H UNK 0 4.297 -2.003 -2.663 0.00 0.00 H+0 HETATM 70 H UNK 0 1.674 -1.144 -2.066 0.00 0.00 H+0 HETATM 71 H UNK 0 1.569 2.884 -2.803 0.00 0.00 H+0 HETATM 72 H UNK 0 2.416 4.407 -2.620 0.00 0.00 H+0 HETATM 73 H UNK 0 3.235 3.062 -3.334 0.00 0.00 H+0 HETATM 74 H UNK 0 4.057 5.304 0.439 0.00 0.00 H+0 HETATM 75 H UNK 0 0.742 5.032 2.979 0.00 0.00 H+0 HETATM 76 H UNK 0 0.820 2.669 3.022 0.00 0.00 H+0 HETATM 77 H UNK 0 0.840 1.592 0.552 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.334 3.035 -1.033 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.569 3.940 1.615 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.784 5.785 0.329 0.00 0.00 H+0 HETATM 81 H UNK 0 -3.315 4.987 -0.037 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.977 4.878 -1.262 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.150 2.333 1.550 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.032 3.340 -0.990 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.478 1.181 -0.267 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.323 0.942 -2.339 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.937 1.572 -1.994 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.454 2.685 -2.089 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.821 -0.236 -0.767 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.729 0.597 1.597 0.00 0.00 H+0 HETATM 91 H UNK 0 -3.590 -0.744 1.938 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.736 -0.094 1.139 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.746 0.599 2.417 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.376 -1.124 2.501 0.00 0.00 H+0 CONECT 1 2 50 51 52 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 46 53 CONECT 6 5 7 8 54 CONECT 7 6 55 56 57 CONECT 8 6 9 10 58 CONECT 9 8 59 CONECT 10 8 11 60 CONECT 11 10 12 61 CONECT 12 11 13 CONECT 13 12 14 15 24 CONECT 14 13 62 63 64 CONECT 15 13 16 CONECT 16 15 17 23 CONECT 17 16 18 19 CONECT 18 17 65 66 67 CONECT 19 17 20 21 CONECT 20 19 68 CONECT 21 19 22 48 CONECT 22 21 23 26 CONECT 23 22 24 16 CONECT 24 23 25 13 69 CONECT 25 24 70 CONECT 26 22 27 28 CONECT 27 26 CONECT 28 26 29 30 CONECT 29 28 71 72 73 CONECT 30 28 31 48 CONECT 31 30 32 74 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 75 CONECT 35 34 36 76 CONECT 36 35 37 77 CONECT 37 36 38 78 CONECT 38 37 39 40 79 CONECT 39 38 80 81 82 CONECT 40 38 41 42 83 CONECT 41 40 84 CONECT 42 40 43 44 85 CONECT 43 42 86 87 88 CONECT 44 42 45 46 89 CONECT 45 44 90 CONECT 46 44 47 5 91 CONECT 47 46 92 93 94 CONECT 48 30 49 21 CONECT 49 48 CONECT 50 1 CONECT 51 1 CONECT 52 1 CONECT 53 5 CONECT 54 6 CONECT 55 7 CONECT 56 7 CONECT 57 7 CONECT 58 8 CONECT 59 9 CONECT 60 10 CONECT 61 11 CONECT 62 14 CONECT 63 14 CONECT 64 14 CONECT 65 18 CONECT 66 18 CONECT 67 18 CONECT 68 20 CONECT 69 24 CONECT 70 25 CONECT 71 29 CONECT 72 29 CONECT 73 29 CONECT 74 31 CONECT 75 34 CONECT 76 35 CONECT 77 36 CONECT 78 37 CONECT 79 38 CONECT 80 39 CONECT 81 39 CONECT 82 39 CONECT 83 40 CONECT 84 41 CONECT 85 42 CONECT 86 43 CONECT 87 43 CONECT 88 43 CONECT 89 44 CONECT 90 45 CONECT 91 46 CONECT 92 47 CONECT 93 47 CONECT 94 47 MASTER 0 0 0 0 0 0 0 0 94 0 194 0 END SMILES for NP0010018 (Chaxamycin D)[H]OC1=C2C(=O)C3=C(C(=O)C2=C2C(O[C@](O\C([H])=C([H])/[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(\C([H])=C(\[H])/C(/[H])=C([H])\C(=O)N3[H])C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])O[H])=C1C([H])([H])[H])C([H])([H])[H] INCHI for NP0010018 (Chaxamycin D)InChI=1S/C36H45NO12/c1-15-11-9-10-12-23(40)37-27-17(3)30(43)24-25(32(27)45)31(44)20(6)34-26(24)35(46)36(8,49-34)47-14-13-22(39)16(2)33(48-21(7)38)19(5)29(42)18(4)28(15)41/h9-16,18-19,22,28-29,33,35,39,41-42,44,46H,1-8H3,(H,37,40)/b11-9-,12-10-,14-13-/t15-,16+,18+,19+,22-,28-,29+,33+,35+,36-/m1/s1 3D Structure for NP0010018 (Chaxamycin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C36H45NO12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 683.7510 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 683.29418 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (6S,7R,9Z,11R,12S,13S,14S,15S,16S,17R,18R,19Z,21Z)-2,6,11,15,17-pentahydroxy-3,7,12,14,16,18,26-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (6S,7R,9Z,11R,12S,13S,14S,15S,16S,17R,18R,19Z,21Z)-2,6,11,15,17-pentahydroxy-3,7,12,14,16,18,26-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@@H]1\C=C/C=C\C(=O)NC2=C(C)C(=O)C3=C(C(O)=C(C)C4=C3[C@H](O)[C@@](C)(O4)O\C=C/[C@@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1O)C2=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C36H45NO12/c1-15-11-9-10-12-23(40)37-27-17(3)30(43)24-25(32(27)45)31(44)20(6)34-26(24)35(46)36(8,49-34)47-14-13-22(39)16(2)33(48-21(7)38)19(5)29(42)18(4)28(15)41/h9-16,18-19,22,28-29,33,35,39,41-42,44,46H,1-8H3,(H,37,40)/b11-9-,12-10-,14-13-/t15-,16+,18+,19+,22-,28-,29+,33+,35+,36-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | QWIHJIQXNOWSHR-CAGGHOGLSA-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 | NPA007450 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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