Showing NP-Card for SW-163A (NP0003984)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 01:30:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:47:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003984 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | SW-163A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | SW-163A is found in Streptomyces and Streptomyces sp. SNA15896. It was first documented in 2001 (PMID: 11827027). Based on a literature review very few articles have been published on N-[15-benzyl-10-(butan-2-yl)-14-hydroxy-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003984 (SW-163A)Mrv1652307012117493D 90 92 0 0 0 0 999 V2000 -2.0105 -6.2506 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9212 -5.7854 -1.0929 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0748 -4.3654 -1.5606 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3970 -4.2574 -2.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1404 -3.3853 -0.4057 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2731 -2.0644 -0.7539 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1606 -1.3092 -1.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9792 -0.8666 -2.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4510 -0.9056 -0.8103 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6094 -1.1848 -1.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7787 -1.5932 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5332 0.5955 -0.5750 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6449 1.2688 -1.8083 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4444 1.1519 0.2707 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8420 1.4005 1.7211 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9670 2.3546 1.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2555 1.9297 1.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2785 2.8593 2.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0568 4.2168 2.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7483 4.6330 1.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7086 3.7083 1.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9647 2.4009 -0.1924 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6745 2.8208 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1013 3.6501 0.4102 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1272 2.2729 -1.4724 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4636 2.9812 -1.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2109 0.9127 -1.3503 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0561 -0.0678 -1.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1241 -0.6273 -2.8334 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0351 -0.6019 -0.7194 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 0.4012 -0.1152 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2706 0.3999 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7592 -0.5490 -0.9766 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1820 1.3732 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6639 2.3960 1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5011 3.3263 1.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8646 3.2148 1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3792 2.2050 0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7570 2.0937 0.4246 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7404 2.9475 0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5636 3.9216 1.6630 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5160 1.2644 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9779 0.2374 -0.6844 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3234 -1.3344 0.4121 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2876 -1.2711 1.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1472 -2.6907 0.1501 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0937 -3.5097 0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0300 -4.3714 1.3589 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8459 -5.5334 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6312 -6.4993 0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4850 -7.2073 -0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9705 -6.4316 -2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1095 -5.9756 -0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2019 -4.1006 -2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2154 -3.9208 -1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2953 -3.5310 -3.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5783 -5.2411 -2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0205 -3.6754 0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9275 -2.2400 -1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4922 -0.5715 -1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2974 -0.9342 -2.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1477 -2.6238 0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9247 -1.6950 1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6299 -1.0223 0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5057 0.7717 -0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8637 1.8478 -1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 0.3693 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9620 1.7381 2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1869 0.4399 2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5605 0.8917 2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3133 2.5206 2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8918 4.9232 2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5294 5.6777 1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7097 4.1257 1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4621 2.6137 -2.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2573 3.9721 -2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9181 3.2154 -0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1068 2.4295 -2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7005 -1.3541 -1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4114 1.1402 0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6002 2.5217 1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0986 4.1239 2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4615 3.9867 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0962 1.2825 -0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7893 2.7241 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8718 -0.0301 -0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4278 -0.7737 0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3427 -1.3635 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0887 -0.3817 2.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0922 -2.1561 2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 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 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 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 39 40 1 0 0 0 0 40 41 2 0 0 0 0 38 42 2 0 0 0 0 42 43 1 0 0 0 0 30 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 47 48 2 0 0 0 0 47 5 1 0 0 0 0 21 16 1 0 0 0 0 42 34 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 2 52 1 0 0 0 0 2 53 1 0 0 0 0 3 54 1 6 0 0 0 4 55 1 0 0 0 0 4 56 1 0 0 0 0 4 57 1 0 0 0 0 5 58 1 1 0 0 0 10 59 1 0 0 0 0 10 60 1 0 0 0 0 10 61 1 0 0 0 0 11 62 1 0 0 0 0 11 63 1 0 0 0 0 11 64 1 0 0 0 0 12 65 1 1 0 0 0 13 66 1 0 0 0 0 14 67 1 1 0 0 0 15 68 1 0 0 0 0 15 69 1 0 0 0 0 17 70 1 0 0 0 0 18 71 1 0 0 0 0 19 72 1 0 0 0 0 20 73 1 0 0 0 0 21 74 1 0 0 0 0 25 75 1 6 0 0 0 26 76 1 0 0 0 0 26 77 1 0 0 0 0 26 78 1 0 0 0 0 30 79 1 6 0 0 0 31 80 1 0 0 0 0 35 81 1 0 0 0 0 36 82 1 0 0 0 0 37 83 1 0 0 0 0 39 84 1 0 0 0 0 40 85 1 0 0 0 0 43 86 1 0 0 0 0 44 87 1 1 0 0 0 45 88 1 0 0 0 0 45 89 1 0 0 0 0 45 90 1 0 0 0 0 M END 3D MOL for NP0003984 (SW-163A)RDKit 3D 90 92 0 0 0 0 0 0 0 0999 V2000 -2.0105 -6.2506 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9212 -5.7854 -1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -4.3654 -1.5606 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3970 -4.2574 -2.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1404 -3.3853 -0.4057 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2731 -2.0644 -0.7539 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1606 -1.3092 -1.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9792 -0.8666 -2.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4510 -0.9056 -0.8103 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6094 -1.1848 -1.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7787 -1.5932 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5332 0.5955 -0.5750 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6449 1.2688 -1.8083 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4444 1.1519 0.2707 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8420 1.4005 1.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9670 2.3546 1.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2555 1.9297 1.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2785 2.8593 2.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0568 4.2168 2.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7483 4.6330 1.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7086 3.7083 1.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9647 2.4009 -0.1924 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6745 2.8208 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1013 3.6501 0.4102 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1272 2.2729 -1.4724 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4636 2.9812 -1.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2109 0.9127 -1.3503 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0561 -0.0678 -1.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1241 -0.6273 -2.8334 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0351 -0.6019 -0.7194 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 0.4012 -0.1152 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2706 0.3999 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7592 -0.5490 -0.9766 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1820 1.3732 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6639 2.3960 1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5011 3.3263 1.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8646 3.2148 1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3792 2.2050 0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7570 2.0937 0.4246 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7404 2.9475 0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5636 3.9216 1.6630 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5160 1.2644 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9779 0.2374 -0.6844 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3234 -1.3344 0.4121 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2876 -1.2711 1.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1472 -2.6907 0.1501 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0937 -3.5097 0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0300 -4.3714 1.3589 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8459 -5.5334 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6312 -6.4993 0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4850 -7.2073 -0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9705 -6.4316 -2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1095 -5.9756 -0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2019 -4.1006 -2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2154 -3.9208 -1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2953 -3.5310 -3.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5783 -5.2411 -2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0205 -3.6754 0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9275 -2.2400 -1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4922 -0.5715 -1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2974 -0.9342 -2.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1477 -2.6238 0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9247 -1.6950 1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6299 -1.0223 0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5057 0.7717 -0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8637 1.8478 -1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 0.3693 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9620 1.7381 2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1869 0.4399 2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5605 0.8917 2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3133 2.5206 2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8918 4.9232 2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5294 5.6777 1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7097 4.1257 1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4621 2.6137 -2.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2573 3.9721 -2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9181 3.2154 -0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1068 2.4295 -2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7005 -1.3541 -1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4114 1.1402 0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6002 2.5217 1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0986 4.1239 2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4615 3.9867 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0962 1.2825 -0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7893 2.7241 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8718 -0.0301 -0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4278 -0.7737 0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3427 -1.3635 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0887 -0.3817 2.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0922 -2.1561 2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 6 9 11 1 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 14 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 2 0 28 30 1 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 39 40 1 0 40 41 2 0 38 42 2 0 42 43 1 0 30 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 47 48 2 0 47 5 1 0 21 16 1 0 42 34 1 0 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 2 53 1 0 3 54 1 6 4 55 1 0 4 56 1 0 4 57 1 0 5 58 1 1 10 59 1 0 10 60 1 0 10 61 1 0 11 62 1 0 11 63 1 0 11 64 1 0 12 65 1 1 13 66 1 0 14 67 1 1 15 68 1 0 15 69 1 0 17 70 1 0 18 71 1 0 19 72 1 0 20 73 1 0 21 74 1 0 25 75 1 6 26 76 1 0 26 77 1 0 26 78 1 0 30 79 1 6 31 80 1 0 35 81 1 0 36 82 1 0 37 83 1 0 39 84 1 0 40 85 1 0 43 86 1 0 44 87 1 1 45 88 1 0 45 89 1 0 45 90 1 0 M END 3D SDF for NP0003984 (SW-163A)Mrv1652307012117493D 90 92 0 0 0 0 999 V2000 -2.0105 -6.2506 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9212 -5.7854 -1.0929 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0748 -4.3654 -1.5606 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3970 -4.2574 -2.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1404 -3.3853 -0.4057 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2731 -2.0644 -0.7539 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1606 -1.3092 -1.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9792 -0.8666 -2.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4510 -0.9056 -0.8103 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6094 -1.1848 -1.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7787 -1.5932 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5332 0.5955 -0.5750 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6449 1.2688 -1.8083 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4444 1.1519 0.2707 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8420 1.4005 1.7211 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9670 2.3546 1.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2555 1.9297 1.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2785 2.8593 2.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0568 4.2168 2.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7483 4.6330 1.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7086 3.7083 1.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9647 2.4009 -0.1924 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6745 2.8208 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1013 3.6501 0.4102 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1272 2.2729 -1.4724 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4636 2.9812 -1.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2109 0.9127 -1.3503 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0561 -0.0678 -1.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1241 -0.6273 -2.8334 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0351 -0.6019 -0.7194 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 0.4012 -0.1152 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2706 0.3999 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7592 -0.5490 -0.9766 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1820 1.3732 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6639 2.3960 1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5011 3.3263 1.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8646 3.2148 1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3792 2.2050 0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7570 2.0937 0.4246 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7404 2.9475 0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5636 3.9216 1.6630 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5160 1.2644 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9779 0.2374 -0.6844 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3234 -1.3344 0.4121 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2876 -1.2711 1.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1472 -2.6907 0.1501 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0937 -3.5097 0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0300 -4.3714 1.3589 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8459 -5.5334 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6312 -6.4993 0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4850 -7.2073 -0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9705 -6.4316 -2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1095 -5.9756 -0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2019 -4.1006 -2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2154 -3.9208 -1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2953 -3.5310 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0 0 0 0 1.9181 3.2154 -0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1068 2.4295 -2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7005 -1.3541 -1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4114 1.1402 0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6002 2.5217 1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0986 4.1239 2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4615 3.9867 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0962 1.2825 -0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7893 2.7241 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8718 -0.0301 -0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4278 -0.7737 0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3427 -1.3635 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0887 -0.3817 2.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0922 -2.1561 2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 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 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 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 39 40 1 0 0 0 0 40 41 2 0 0 0 0 38 42 2 0 0 0 0 42 43 1 0 0 0 0 30 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 47 48 2 0 0 0 0 47 5 1 0 0 0 0 21 16 1 0 0 0 0 42 34 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 2 52 1 0 0 0 0 2 53 1 0 0 0 0 3 54 1 6 0 0 0 4 55 1 0 0 0 0 4 56 1 0 0 0 0 4 57 1 0 0 0 0 5 58 1 1 0 0 0 10 59 1 0 0 0 0 10 60 1 0 0 0 0 10 61 1 0 0 0 0 11 62 1 0 0 0 0 11 63 1 0 0 0 0 11 64 1 0 0 0 0 12 65 1 1 0 0 0 13 66 1 0 0 0 0 14 67 1 1 0 0 0 15 68 1 0 0 0 0 15 69 1 0 0 0 0 17 70 1 0 0 0 0 18 71 1 0 0 0 0 19 72 1 0 0 0 0 20 73 1 0 0 0 0 21 74 1 0 0 0 0 25 75 1 6 0 0 0 26 76 1 0 0 0 0 26 77 1 0 0 0 0 26 78 1 0 0 0 0 30 79 1 6 0 0 0 31 80 1 0 0 0 0 35 81 1 0 0 0 0 36 82 1 0 0 0 0 37 83 1 0 0 0 0 39 84 1 0 0 0 0 40 85 1 0 0 0 0 43 86 1 0 0 0 0 44 87 1 1 0 0 0 45 88 1 0 0 0 0 45 89 1 0 0 0 0 45 90 1 0 0 0 0 M END > <DATABASE_ID> NP0003984 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C(N([H])C([H])=O)C([H])=C([H])C([H])=C1C(=O)N([H])[C@]1([H])C(=O)O[C@@]([H])(C(=O)O[C@@]([H])(C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@@]([H])(O[H])C(C(=O)O[C@]([H])(C(=O)O[C@@]1([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C34H42N2O12/c1-7-18(2)27-32(43)45-19(3)25(36-29(40)22-14-11-15-23(26(22)38)35-17-37)31(42)46-20(4)30(41)47-24(16-21-12-9-8-10-13-21)28(39)34(5,6)33(44)48-27/h8-15,17-20,24-25,27-28,38-39H,7,16H2,1-6H3,(H,35,37)(H,36,40)/t18-,19+,20-,24+,25+,27+,28-/m1/s1 > <INCHI_KEY> AOOVQQYJUKCBCN-UHFFFAOYSA-N > <FORMULA> C34H42N2O12 > <MOLECULAR_WEIGHT> 670.712 > <EXACT_MASS> 670.2737748 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 90 > <JCHEM_AVERAGE_POLARIZABILITY> 68.41547330870438 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> N-[(3R,6S,7S,10S,14S,15S)-15-benzyl-10-[(2R)-butan-2-yl]-14-hydroxy-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-3-formamido-2-hydroxybenzamide > <ALOGPS_LOGP> 3.20 > <JCHEM_LOGP> 4.783696478 > <ALOGPS_LOGS> -4.51 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.481943619516077 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.510311275407827 > <JCHEM_PKA_STRONGEST_BASIC> -1.8657121485922983 > <JCHEM_POLAR_SURFACE_AREA> 203.85999999999999 > <JCHEM_REFRACTIVITY> 169.35600000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.05e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> N-[(3R,6S,7S,10S,14S,15S)-15-benzyl-10-[(2R)-butan-2-yl]-14-hydroxy-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-3-formamido-2-hydroxybenzamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003984 (SW-163A)RDKit 3D 90 92 0 0 0 0 0 0 0 0999 V2000 -2.0105 -6.2506 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9212 -5.7854 -1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -4.3654 -1.5606 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3970 -4.2574 -2.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1404 -3.3853 -0.4057 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2731 -2.0644 -0.7539 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1606 -1.3092 -1.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9792 -0.8666 -2.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4510 -0.9056 -0.8103 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6094 -1.1848 -1.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7787 -1.5932 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5332 0.5955 -0.5750 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6449 1.2688 -1.8083 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4444 1.1519 0.2707 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8420 1.4005 1.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9670 2.3546 1.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2555 1.9297 1.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2785 2.8593 2.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0568 4.2168 2.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7483 4.6330 1.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7086 3.7083 1.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9647 2.4009 -0.1924 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6745 2.8208 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1013 3.6501 0.4102 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1272 2.2729 -1.4724 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4636 2.9812 -1.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2109 0.9127 -1.3503 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0561 -0.0678 -1.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1241 -0.6273 -2.8334 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0351 -0.6019 -0.7194 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 0.4012 -0.1152 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2706 0.3999 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7592 -0.5490 -0.9766 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1820 1.3732 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6639 2.3960 1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5011 3.3263 1.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8646 3.2148 1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3792 2.2050 0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7570 2.0937 0.4246 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7404 2.9475 0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5636 3.9216 1.6630 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5160 1.2644 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9779 0.2374 -0.6844 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3234 -1.3344 0.4121 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2876 -1.2711 1.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1472 -2.6907 0.1501 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0937 -3.5097 0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0300 -4.3714 1.3589 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8459 -5.5334 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6312 -6.4993 0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4850 -7.2073 -0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9705 -6.4316 -2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1095 -5.9756 -0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2019 -4.1006 -2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2154 -3.9208 -1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2953 -3.5310 -3.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5783 -5.2411 -2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0205 -3.6754 0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9275 -2.2400 -1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4922 -0.5715 -1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2974 -0.9342 -2.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1477 -2.6238 0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9247 -1.6950 1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6299 -1.0223 0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5057 0.7717 -0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8637 1.8478 -1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 0.3693 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9620 1.7381 2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1869 0.4399 2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5605 0.8917 2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3133 2.5206 2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8918 4.9232 2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5294 5.6777 1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7097 4.1257 1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4621 2.6137 -2.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2573 3.9721 -2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9181 3.2154 -0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1068 2.4295 -2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7005 -1.3541 -1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4114 1.1402 0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6002 2.5217 1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0986 4.1239 2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4615 3.9867 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0962 1.2825 -0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7893 2.7241 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8718 -0.0301 -0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4278 -0.7737 0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3427 -1.3635 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0887 -0.3817 2.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0922 -2.1561 2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 6 9 11 1 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 14 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 2 0 28 30 1 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 39 40 1 0 40 41 2 0 38 42 2 0 42 43 1 0 30 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 47 48 2 0 47 5 1 0 21 16 1 0 42 34 1 0 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 2 53 1 0 3 54 1 6 4 55 1 0 4 56 1 0 4 57 1 0 5 58 1 1 10 59 1 0 10 60 1 0 10 61 1 0 11 62 1 0 11 63 1 0 11 64 1 0 12 65 1 1 13 66 1 0 14 67 1 1 15 68 1 0 15 69 1 0 17 70 1 0 18 71 1 0 19 72 1 0 20 73 1 0 21 74 1 0 25 75 1 6 26 76 1 0 26 77 1 0 26 78 1 0 30 79 1 6 31 80 1 0 35 81 1 0 36 82 1 0 37 83 1 0 39 84 1 0 40 85 1 0 43 86 1 0 44 87 1 1 45 88 1 0 45 89 1 0 45 90 1 0 M END PDB for NP0003984 (SW-163A)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 -2.010 -6.251 -0.176 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.921 -5.785 -1.093 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.075 -4.365 -1.561 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.397 -4.257 -2.312 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.140 -3.385 -0.406 0.00 0.00 C+0 HETATM 6 O UNK 0 -1.273 -2.064 -0.754 0.00 0.00 O+0 HETATM 7 C UNK 0 -2.161 -1.309 -1.406 0.00 0.00 C+0 HETATM 8 O UNK 0 -1.979 -0.867 -2.597 0.00 0.00 O+0 HETATM 9 C UNK 0 -3.451 -0.906 -0.810 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.609 -1.185 -1.786 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.779 -1.593 0.483 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.533 0.596 -0.575 0.00 0.00 C+0 HETATM 13 O UNK 0 -3.645 1.269 -1.808 0.00 0.00 O+0 HETATM 14 C UNK 0 -2.444 1.152 0.271 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.842 1.401 1.721 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.967 2.355 1.864 0.00 0.00 C+0 HETATM 17 C UNK 0 -5.255 1.930 1.981 0.00 0.00 C+0 HETATM 18 C UNK 0 -6.279 2.859 2.100 0.00 0.00 C+0 HETATM 19 C UNK 0 -6.057 4.217 2.105 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.748 4.633 1.987 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.709 3.708 1.866 0.00 0.00 C+0 HETATM 22 O UNK 0 -1.965 2.401 -0.192 0.00 0.00 O+0 HETATM 23 C UNK 0 -0.675 2.821 -0.343 0.00 0.00 C+0 HETATM 24 O UNK 0 -0.101 3.650 0.410 0.00 0.00 O+0 HETATM 25 C UNK 0 0.127 2.273 -1.472 0.00 0.00 C+0 HETATM 26 C UNK 0 1.464 2.981 -1.601 0.00 0.00 C+0 HETATM 27 O UNK 0 0.211 0.913 -1.350 0.00 0.00 O+0 HETATM 28 C UNK 0 1.056 -0.068 -1.701 0.00 0.00 C+0 HETATM 29 O UNK 0 1.124 -0.627 -2.833 0.00 0.00 O+0 HETATM 30 C UNK 0 2.035 -0.602 -0.719 0.00 0.00 C+0 HETATM 31 N UNK 0 2.866 0.401 -0.115 0.00 0.00 N+0 HETATM 32 C UNK 0 4.271 0.400 -0.267 0.00 0.00 C+0 HETATM 33 O UNK 0 4.759 -0.549 -0.977 0.00 0.00 O+0 HETATM 34 C UNK 0 5.182 1.373 0.311 0.00 0.00 C+0 HETATM 35 C UNK 0 4.664 2.396 1.087 0.00 0.00 C+0 HETATM 36 C UNK 0 5.501 3.326 1.649 0.00 0.00 C+0 HETATM 37 C UNK 0 6.865 3.215 1.422 0.00 0.00 C+0 HETATM 38 C UNK 0 7.379 2.205 0.656 0.00 0.00 C+0 HETATM 39 N UNK 0 8.757 2.094 0.425 0.00 0.00 N+0 HETATM 40 C UNK 0 9.740 2.947 0.936 0.00 0.00 C+0 HETATM 41 O UNK 0 9.564 3.922 1.663 0.00 0.00 O+0 HETATM 42 C UNK 0 6.516 1.264 0.088 0.00 0.00 C+0 HETATM 43 O UNK 0 6.978 0.237 -0.684 0.00 0.00 O+0 HETATM 44 C UNK 0 1.323 -1.334 0.412 0.00 0.00 C+0 HETATM 45 C UNK 0 2.288 -1.271 1.609 0.00 0.00 C+0 HETATM 46 O UNK 0 1.147 -2.691 0.150 0.00 0.00 O+0 HETATM 47 C UNK 0 0.094 -3.510 0.445 0.00 0.00 C+0 HETATM 48 O UNK 0 0.030 -4.371 1.359 0.00 0.00 O+0 HETATM 49 H UNK 0 -2.846 -5.533 -0.062 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.631 -6.499 0.853 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.485 -7.207 -0.536 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.971 -6.432 -2.013 0.00 0.00 H+0 HETATM 53 H UNK 0 0.110 -5.976 -0.685 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.202 -4.101 -2.169 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.215 -3.921 -1.668 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.295 -3.531 -3.143 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.578 -5.241 -2.791 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.021 -3.675 0.238 0.00 0.00 H+0 HETATM 59 H UNK 0 -4.928 -2.240 -1.648 0.00 0.00 H+0 HETATM 60 H UNK 0 -5.492 -0.572 -1.441 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.297 -0.934 -2.800 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.148 -2.624 0.203 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.925 -1.695 1.155 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.630 -1.022 0.928 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.506 0.772 -0.080 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.864 1.848 -1.989 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.649 0.369 0.326 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.962 1.738 2.312 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.187 0.440 2.140 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.561 0.892 2.002 0.00 0.00 H+0 HETATM 71 H UNK 0 -7.313 2.521 2.195 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.892 4.923 2.200 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.529 5.678 1.987 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.710 4.126 1.776 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.462 2.614 -2.386 0.00 0.00 H+0 HETATM 76 H UNK 0 1.257 3.972 -2.061 0.00 0.00 H+0 HETATM 77 H UNK 0 1.918 3.215 -0.618 0.00 0.00 H+0 HETATM 78 H UNK 0 2.107 2.430 -2.285 0.00 0.00 H+0 HETATM 79 H UNK 0 2.700 -1.354 -1.235 0.00 0.00 H+0 HETATM 80 H UNK 0 2.411 1.140 0.448 0.00 0.00 H+0 HETATM 81 H UNK 0 3.600 2.522 1.291 0.00 0.00 H+0 HETATM 82 H UNK 0 5.099 4.124 2.253 0.00 0.00 H+0 HETATM 83 H UNK 0 7.462 3.987 1.901 0.00 0.00 H+0 HETATM 84 H UNK 0 9.096 1.283 -0.203 0.00 0.00 H+0 HETATM 85 H UNK 0 10.789 2.724 0.659 0.00 0.00 H+0 HETATM 86 H UNK 0 7.872 -0.030 -0.970 0.00 0.00 H+0 HETATM 87 H UNK 0 0.428 -0.774 0.679 0.00 0.00 H+0 HETATM 88 H UNK 0 3.343 -1.363 1.279 0.00 0.00 H+0 HETATM 89 H UNK 0 2.089 -0.382 2.229 0.00 0.00 H+0 HETATM 90 H UNK 0 2.092 -2.156 2.267 0.00 0.00 H+0 CONECT 1 2 49 50 51 CONECT 2 1 3 52 53 CONECT 3 2 4 5 54 CONECT 4 3 55 56 57 CONECT 5 3 6 47 58 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 11 12 CONECT 10 9 59 60 61 CONECT 11 9 62 63 64 CONECT 12 9 13 14 65 CONECT 13 12 66 CONECT 14 12 15 22 67 CONECT 15 14 16 68 69 CONECT 16 15 17 21 CONECT 17 16 18 70 CONECT 18 17 19 71 CONECT 19 18 20 72 CONECT 20 19 21 73 CONECT 21 20 16 74 CONECT 22 14 23 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 27 75 CONECT 26 25 76 77 78 CONECT 27 25 28 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 44 79 CONECT 31 30 32 80 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 42 CONECT 35 34 36 81 CONECT 36 35 37 82 CONECT 37 36 38 83 CONECT 38 37 39 42 CONECT 39 38 40 84 CONECT 40 39 41 85 CONECT 41 40 CONECT 42 38 43 34 CONECT 43 42 86 CONECT 44 30 45 46 87 CONECT 45 44 88 89 90 CONECT 46 44 47 CONECT 47 46 48 5 CONECT 48 47 CONECT 49 1 CONECT 50 1 CONECT 51 1 CONECT 52 2 CONECT 53 2 CONECT 54 3 CONECT 55 4 CONECT 56 4 CONECT 57 4 CONECT 58 5 CONECT 59 10 CONECT 60 10 CONECT 61 10 CONECT 62 11 CONECT 63 11 CONECT 64 11 CONECT 65 12 CONECT 66 13 CONECT 67 14 CONECT 68 15 CONECT 69 15 CONECT 70 17 CONECT 71 18 CONECT 72 19 CONECT 73 20 CONECT 74 21 CONECT 75 25 CONECT 76 26 CONECT 77 26 CONECT 78 26 CONECT 79 30 CONECT 80 31 CONECT 81 35 CONECT 82 36 CONECT 83 37 CONECT 84 39 CONECT 85 40 CONECT 86 43 CONECT 87 44 CONECT 88 45 CONECT 89 45 CONECT 90 45 MASTER 0 0 0 0 0 0 0 0 90 0 184 0 END SMILES for NP0003984 (SW-163A)[H]OC1=C(N([H])C([H])=O)C([H])=C([H])C([H])=C1C(=O)N([H])[C@]1([H])C(=O)O[C@@]([H])(C(=O)O[C@@]([H])(C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@@]([H])(O[H])C(C(=O)O[C@]([H])(C(=O)O[C@@]1([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0003984 (SW-163A)InChI=1S/C34H42N2O12/c1-7-18(2)27-32(43)45-19(3)25(36-29(40)22-14-11-15-23(26(22)38)35-17-37)31(42)46-20(4)30(41)47-24(16-21-12-9-8-10-13-21)28(39)34(5,6)33(44)48-27/h8-15,17-20,24-25,27-28,38-39H,7,16H2,1-6H3,(H,35,37)(H,36,40)/t18-,19+,20-,24+,25+,27+,28-/m1/s1 3D Structure for NP0003984 (SW-163A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C34H42N2O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 670.7120 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 670.27377 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | N-[(3R,6S,7S,10S,14S,15S)-15-benzyl-10-[(2R)-butan-2-yl]-14-hydroxy-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-3-formamido-2-hydroxybenzamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | N-[(3R,6S,7S,10S,14S,15S)-15-benzyl-10-[(2R)-butan-2-yl]-14-hydroxy-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-3-formamido-2-hydroxybenzamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC(C)C1OC(=O)C(C)(C)C(O)C(CC2=CC=CC=C2)OC(=O)C(C)OC(=O)C(NC(=O)C2=C(O)C(NC=O)=CC=C2)C(C)OC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C34H42N2O12/c1-7-18(2)27-32(43)45-19(3)25(36-29(40)22-14-11-15-23(26(22)38)35-17-37)31(42)46-20(4)30(41)47-24(16-21-12-9-8-10-13-21)28(39)34(5,6)33(44)48-27/h8-15,17-20,24-25,27-28,38-39H,7,16H2,1-6H3,(H,35,37)(H,36,40) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | AOOVQQYJUKCBCN-UHFFFAOYSA-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 | NPA013142 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8071763 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 9896098 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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