Showing NP-Card for Emethallicin B (NP0011480)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 21:09:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:09:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0011480 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Emethallicin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Emethallicin B is found in Emericella. It was first documented in 1990 (PMID: 2337952). Based on a literature review very few articles have been published on (1R,4S,5S,12R,15S,16S)-2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24,25-tetrathia-3,14-diazahexacyclo[10.9.4.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²⁰]Pentacosa-6,9,17,19-tetraen-5-yl (2R)-2-hydroxy-2-phenylacetate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0011480 (Emethallicin B)Mrv1652307012121543D 76 83 0 0 0 0 999 V2000 4.7076 0.5490 0.0413 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7001 -0.5330 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3868 -0.5882 1.9898 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9731 0.7446 2.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2705 1.0731 1.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8089 2.3382 2.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0181 3.2918 2.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7277 2.9794 3.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2031 1.7271 2.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0586 -1.5952 0.1018 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3856 -1.5171 -1.1905 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1907 -2.3385 -2.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6716 -3.2358 -2.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2338 -3.4993 -2.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4835 -2.8165 -2.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0230 -2.8115 -1.8945 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2006 -1.3212 -1.6831 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3147 -0.5180 -3.2656 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1513 1.5975 -3.1177 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7112 2.3661 -1.9068 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1178 2.2272 0.1115 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 0.6868 0.5546 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0607 0.7795 2.0161 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0861 0.1813 2.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3684 0.3732 4.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4038 -0.1169 4.8228 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3929 -1.0115 4.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8031 -1.1566 3.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2893 -0.3790 1.9127 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0509 -0.7789 0.7867 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9696 0.0737 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0928 1.2191 0.6830 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8112 -0.2638 -0.9797 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5447 -1.4900 -1.5456 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6903 0.8201 -1.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5999 1.8562 -2.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4776 2.8439 -2.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4389 2.8221 -3.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5355 1.7889 -3.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6652 0.7909 -2.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8480 -0.6613 1.7860 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2518 -0.4481 0.4893 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3555 -1.1123 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4717 -1.5676 -1.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 0.3383 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7510 1.2130 -0.3488 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9950 -0.8870 -0.9280 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9944 -1.9257 -1.0868 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7098 -0.8636 2.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1838 -1.3649 1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8963 0.3353 1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8184 2.6121 1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4093 4.2784 3.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0644 3.7044 3.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1751 1.4892 3.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5018 -0.4083 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2861 -2.2330 -2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2862 -3.8361 -3.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8343 -4.2383 -3.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2189 -3.4237 -1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5629 -3.2165 -2.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0209 0.2814 2.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1369 1.8425 2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 1.0401 4.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8625 -1.6467 5.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5668 -1.8892 2.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4763 0.6815 2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9051 -0.3151 -0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2124 -1.6349 -2.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4223 1.9232 -1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1757 3.6777 -3.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3543 3.6143 -4.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7295 1.7820 -4.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9039 0.0090 -2.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6886 -1.7111 2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9606 -2.5978 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 17 16 1 0 0 0 0 17 18 1 6 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 21 1 6 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 29 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 22 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 9 4 1 0 0 0 0 48 11 1 0 0 0 0 48 15 1 0 0 0 0 43 17 1 0 0 0 0 47 17 1 0 0 0 0 42 22 1 0 0 0 0 41 24 1 0 0 0 0 40 35 1 0 0 0 0 3 49 1 0 0 0 0 3 50 1 0 0 0 0 5 51 1 0 0 0 0 6 52 1 0 0 0 0 7 53 1 0 0 0 0 8 54 1 0 0 0 0 9 55 1 0 0 0 0 11 56 1 6 0 0 0 12 57 1 0 0 0 0 13 58 1 0 0 0 0 14 59 1 0 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 25 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 1 0 0 0 33 68 1 1 0 0 0 34 69 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 38 72 1 0 0 0 0 39 73 1 0 0 0 0 40 74 1 0 0 0 0 41 75 1 1 0 0 0 48 76 1 1 0 0 0 M END 3D MOL for NP0011480 (Emethallicin B)RDKit 3D 76 83 0 0 0 0 0 0 0 0999 V2000 4.7076 0.5490 0.0413 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7001 -0.5330 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3868 -0.5882 1.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9731 0.7446 2.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2705 1.0731 1.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8089 2.3382 2.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0181 3.2918 2.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7277 2.9794 3.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2031 1.7271 2.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0586 -1.5952 0.1018 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3856 -1.5171 -1.1905 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1907 -2.3385 -2.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6716 -3.2358 -2.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2338 -3.4993 -2.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4835 -2.8165 -2.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0230 -2.8115 -1.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2006 -1.3212 -1.6831 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3147 -0.5180 -3.2656 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1513 1.5975 -3.1177 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7112 2.3661 -1.9068 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1178 2.2272 0.1115 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 0.6868 0.5546 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0607 0.7795 2.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0861 0.1813 2.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3684 0.3732 4.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4038 -0.1169 4.8228 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3929 -1.0115 4.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8031 -1.1566 3.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2893 -0.3790 1.9127 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0509 -0.7789 0.7867 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9696 0.0737 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0928 1.2191 0.6830 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8112 -0.2638 -0.9797 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5447 -1.4900 -1.5456 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6903 0.8201 -1.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5999 1.8562 -2.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4776 2.8439 -2.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4389 2.8221 -3.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5355 1.7889 -3.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6652 0.7909 -2.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8480 -0.6613 1.7860 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2518 -0.4481 0.4893 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3555 -1.1123 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4717 -1.5676 -1.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 0.3383 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7510 1.2130 -0.3488 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9950 -0.8870 -0.9280 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9944 -1.9257 -1.0868 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7098 -0.8636 2.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1838 -1.3649 1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8963 0.3353 1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8184 2.6121 1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4093 4.2784 3.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0644 3.7044 3.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1751 1.4892 3.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5018 -0.4083 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2861 -2.2330 -2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2862 -3.8361 -3.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8343 -4.2383 -3.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2189 -3.4237 -1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5629 -3.2165 -2.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0209 0.2814 2.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1369 1.8425 2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 1.0401 4.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8625 -1.6467 5.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5668 -1.8892 2.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4763 0.6815 2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9051 -0.3151 -0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2124 -1.6349 -2.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4223 1.9232 -1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1757 3.6777 -3.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3543 3.6143 -4.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7295 1.7820 -4.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9039 0.0090 -2.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6886 -1.7111 2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9606 -2.5978 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 17 16 1 0 17 18 1 6 18 19 1 0 19 20 1 0 20 21 1 0 22 21 1 6 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 33 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 29 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 22 45 1 0 45 46 2 0 45 47 1 0 47 48 1 0 9 4 1 0 48 11 1 0 48 15 1 0 43 17 1 0 47 17 1 0 42 22 1 0 41 24 1 0 40 35 1 0 3 49 1 0 3 50 1 0 5 51 1 0 6 52 1 0 7 53 1 0 8 54 1 0 9 55 1 0 11 56 1 6 12 57 1 0 13 58 1 0 14 59 1 0 16 60 1 0 16 61 1 0 23 62 1 0 23 63 1 0 25 64 1 0 27 65 1 0 28 66 1 0 29 67 1 1 33 68 1 1 34 69 1 0 36 70 1 0 37 71 1 0 38 72 1 0 39 73 1 0 40 74 1 0 41 75 1 1 48 76 1 1 M END 3D SDF for NP0011480 (Emethallicin B)Mrv1652307012121543D 76 83 0 0 0 0 999 V2000 4.7076 0.5490 0.0413 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7001 -0.5330 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3868 -0.5882 1.9898 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9731 0.7446 2.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2705 1.0731 1.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8089 2.3382 2.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0181 3.2918 2.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7277 2.9794 3.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2031 1.7271 2.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0586 -1.5952 0.1018 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3856 -1.5171 -1.1905 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1907 -2.3385 -2.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6716 -3.2358 -2.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2338 -3.4993 -2.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4835 -2.8165 -2.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0230 -2.8115 -1.8945 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2006 -1.3212 -1.6831 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3147 -0.5180 -3.2656 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1513 1.5975 -3.1177 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7112 2.3661 -1.9068 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1178 2.2272 0.1115 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 0.6868 0.5546 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0607 0.7795 2.0161 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0861 0.1813 2.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3684 0.3732 4.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4038 -0.1169 4.8228 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3929 -1.0115 4.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8031 -1.1566 3.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2893 -0.3790 1.9127 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0509 -0.7789 0.7867 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9696 0.0737 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0928 1.2191 0.6830 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8112 -0.2638 -0.9797 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5447 -1.4900 -1.5456 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6903 0.8201 -1.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5999 1.8562 -2.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4776 2.8439 -2.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4389 2.8221 -3.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5355 1.7889 -3.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6652 0.7909 -2.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8480 -0.6613 1.7860 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2518 -0.4481 0.4893 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3555 -1.1123 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4717 -1.5676 -1.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 0.3383 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7510 1.2130 -0.3488 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9950 -0.8870 -0.9280 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9944 -1.9257 -1.0868 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7098 -0.8636 2.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1838 -1.3649 1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8963 0.3353 1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8184 2.6121 1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4093 4.2784 3.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0644 3.7044 3.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1751 1.4892 3.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5018 -0.4083 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2861 -2.2330 -2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2862 -3.8361 -3.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8343 -4.2383 -3.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2189 -3.4237 -1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5629 -3.2165 -2.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0209 0.2814 2.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1369 1.8425 2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 1.0401 4.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8625 -1.6467 5.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5668 -1.8892 2.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4763 0.6815 2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9051 -0.3151 -0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2124 -1.6349 -2.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4223 1.9232 -1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1757 3.6777 -3.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3543 3.6143 -4.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7295 1.7820 -4.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9039 0.0090 -2.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6886 -1.7111 2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9606 -2.5978 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 17 16 1 0 0 0 0 17 18 1 6 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 21 1 6 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 29 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 22 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 9 4 1 0 0 0 0 48 11 1 0 0 0 0 48 15 1 0 0 0 0 43 17 1 0 0 0 0 47 17 1 0 0 0 0 42 22 1 0 0 0 0 41 24 1 0 0 0 0 40 35 1 0 0 0 0 3 49 1 0 0 0 0 3 50 1 0 0 0 0 5 51 1 0 0 0 0 6 52 1 0 0 0 0 7 53 1 0 0 0 0 8 54 1 0 0 0 0 9 55 1 0 0 0 0 11 56 1 6 0 0 0 12 57 1 0 0 0 0 13 58 1 0 0 0 0 14 59 1 0 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 25 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 1 0 0 0 33 68 1 1 0 0 0 34 69 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 38 72 1 0 0 0 0 39 73 1 0 0 0 0 40 74 1 0 0 0 0 41 75 1 1 0 0 0 48 76 1 1 0 0 0 M END > <DATABASE_ID> NP0011480 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]([H])(C(=O)O[C@@]1([H])C([H])=C([H])OC([H])=C2C([H])([H])[C@@]34SSSS[C@@]5(N(C3=O)[C@@]3([H])C(=C([H])C([H])=C([H])[C@]3([H])OC(=O)C([H])([H])C3=C([H])C([H])=C([H])C([H])=C3[H])C5([H])[H])C(=O)N4[C@]12[H])C1=C([H])C([H])=C([H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C34H28N2O8S4/c37-26(16-20-8-3-1-4-9-20)43-24-13-7-12-22-17-33-31(40)36-28-23(18-34(36,46-48-47-45-33)32(41)35(33)27(22)24)19-42-15-14-25(28)44-30(39)29(38)21-10-5-2-6-11-21/h1-15,19,24-25,27-29,38H,16-18H2/t24-,25-,27-,28-,29+,33+,34+/m0/s1 > <INCHI_KEY> DWIZDFTWKPAWJV-TYQBLOPUSA-N > <FORMULA> C34H28N2O8S4 > <MOLECULAR_WEIGHT> 720.84 > <EXACT_MASS> 720.072850566 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 76 > <JCHEM_AVERAGE_POLARIZABILITY> 69.14585885826654 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,4S,5S,12R,15S,16S)-2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24,25-tetrathia-3,14-diazahexacyclo[10.9.4.0^{1,14}.0^{3,12}.0^{4,10}.0^{15,20}]pentacosa-6,9,17,19-tetraen-5-yl (2R)-2-hydroxy-2-phenylacetate > <ALOGPS_LOGP> 3.89 > <JCHEM_LOGP> 5.0495466156666655 > <ALOGPS_LOGS> -5.40 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 8 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.989053256310395 > <JCHEM_PKA_STRONGEST_BASIC> -4.115788105689831 > <JCHEM_POLAR_SURFACE_AREA> 122.68 > <JCHEM_REFRACTIVITY> 183.05609999999993 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.84e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (R)-((1R,4S,5S,12R,15S,16S)-2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24,25-tetrathia-3,14-diazahexacyclo[10.9.4.0^{1,14}.0^{3,12}.0^{4,10}.0^{15,20}]pentacosa-6,9,17,19-tetraen-5-yl hydroxy(phenyl)acetate) > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0011480 (Emethallicin B)RDKit 3D 76 83 0 0 0 0 0 0 0 0999 V2000 4.7076 0.5490 0.0413 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7001 -0.5330 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3868 -0.5882 1.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9731 0.7446 2.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2705 1.0731 1.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8089 2.3382 2.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0181 3.2918 2.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7277 2.9794 3.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2031 1.7271 2.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0586 -1.5952 0.1018 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3856 -1.5171 -1.1905 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1907 -2.3385 -2.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6716 -3.2358 -2.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2338 -3.4993 -2.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4835 -2.8165 -2.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0230 -2.8115 -1.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2006 -1.3212 -1.6831 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3147 -0.5180 -3.2656 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1513 1.5975 -3.1177 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7112 2.3661 -1.9068 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1178 2.2272 0.1115 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 0.6868 0.5546 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0607 0.7795 2.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0861 0.1813 2.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3684 0.3732 4.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4038 -0.1169 4.8228 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3929 -1.0115 4.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8031 -1.1566 3.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2893 -0.3790 1.9127 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0509 -0.7789 0.7867 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9696 0.0737 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0928 1.2191 0.6830 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8112 -0.2638 -0.9797 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5447 -1.4900 -1.5456 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6903 0.8201 -1.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5999 1.8562 -2.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4776 2.8439 -2.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4389 2.8221 -3.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5355 1.7889 -3.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6652 0.7909 -2.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8480 -0.6613 1.7860 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2518 -0.4481 0.4893 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3555 -1.1123 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4717 -1.5676 -1.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 0.3383 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7510 1.2130 -0.3488 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9950 -0.8870 -0.9280 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9944 -1.9257 -1.0868 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7098 -0.8636 2.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1838 -1.3649 1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8963 0.3353 1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8184 2.6121 1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4093 4.2784 3.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0644 3.7044 3.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1751 1.4892 3.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5018 -0.4083 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2861 -2.2330 -2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2862 -3.8361 -3.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8343 -4.2383 -3.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2189 -3.4237 -1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5629 -3.2165 -2.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0209 0.2814 2.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1369 1.8425 2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 1.0401 4.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8625 -1.6467 5.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5668 -1.8892 2.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4763 0.6815 2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9051 -0.3151 -0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2124 -1.6349 -2.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4223 1.9232 -1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1757 3.6777 -3.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3543 3.6143 -4.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7295 1.7820 -4.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9039 0.0090 -2.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6886 -1.7111 2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9606 -2.5978 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 17 16 1 0 17 18 1 6 18 19 1 0 19 20 1 0 20 21 1 0 22 21 1 6 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 33 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 29 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 22 45 1 0 45 46 2 0 45 47 1 0 47 48 1 0 9 4 1 0 48 11 1 0 48 15 1 0 43 17 1 0 47 17 1 0 42 22 1 0 41 24 1 0 40 35 1 0 3 49 1 0 3 50 1 0 5 51 1 0 6 52 1 0 7 53 1 0 8 54 1 0 9 55 1 0 11 56 1 6 12 57 1 0 13 58 1 0 14 59 1 0 16 60 1 0 16 61 1 0 23 62 1 0 23 63 1 0 25 64 1 0 27 65 1 0 28 66 1 0 29 67 1 1 33 68 1 1 34 69 1 0 36 70 1 0 37 71 1 0 38 72 1 0 39 73 1 0 40 74 1 0 41 75 1 1 48 76 1 1 M END PDB for NP0011480 (Emethallicin B)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 O UNK 0 4.708 0.549 0.041 0.00 0.00 O+0 HETATM 2 C UNK 0 4.700 -0.533 0.671 0.00 0.00 C+0 HETATM 3 C UNK 0 5.387 -0.588 1.990 0.00 0.00 C+0 HETATM 4 C UNK 0 5.973 0.745 2.267 0.00 0.00 C+0 HETATM 5 C UNK 0 7.271 1.073 1.937 0.00 0.00 C+0 HETATM 6 C UNK 0 7.809 2.338 2.198 0.00 0.00 C+0 HETATM 7 C UNK 0 7.018 3.292 2.806 0.00 0.00 C+0 HETATM 8 C UNK 0 5.728 2.979 3.139 0.00 0.00 C+0 HETATM 9 C UNK 0 5.203 1.727 2.878 0.00 0.00 C+0 HETATM 10 O UNK 0 4.059 -1.595 0.102 0.00 0.00 O+0 HETATM 11 C UNK 0 3.386 -1.517 -1.190 0.00 0.00 C+0 HETATM 12 C UNK 0 4.191 -2.338 -2.099 0.00 0.00 C+0 HETATM 13 C UNK 0 3.672 -3.236 -2.890 0.00 0.00 C+0 HETATM 14 C UNK 0 2.234 -3.499 -2.922 0.00 0.00 C+0 HETATM 15 C UNK 0 1.484 -2.817 -2.120 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.023 -2.812 -1.895 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.201 -1.321 -1.683 0.00 0.00 C+0 HETATM 18 S UNK 0 -0.315 -0.518 -3.266 0.00 0.00 S+0 HETATM 19 S UNK 0 -0.151 1.597 -3.118 0.00 0.00 S+0 HETATM 20 S UNK 0 -1.711 2.366 -1.907 0.00 0.00 S+0 HETATM 21 S UNK 0 -1.118 2.227 0.112 0.00 0.00 S+0 HETATM 22 C UNK 0 -0.356 0.687 0.555 0.00 0.00 C+0 HETATM 23 C UNK 0 0.061 0.780 2.016 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.086 0.181 2.737 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.368 0.373 4.009 0.00 0.00 C+0 HETATM 26 O UNK 0 -2.404 -0.117 4.823 0.00 0.00 O+0 HETATM 27 C UNK 0 -3.393 -1.012 4.355 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.803 -1.157 3.115 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.289 -0.379 1.913 0.00 0.00 C+0 HETATM 30 O UNK 0 -4.051 -0.779 0.787 0.00 0.00 O+0 HETATM 31 C UNK 0 -4.970 0.074 0.187 0.00 0.00 C+0 HETATM 32 O UNK 0 -5.093 1.219 0.683 0.00 0.00 O+0 HETATM 33 C UNK 0 -5.811 -0.264 -0.980 0.00 0.00 C+0 HETATM 34 O UNK 0 -5.545 -1.490 -1.546 0.00 0.00 O+0 HETATM 35 C UNK 0 -5.690 0.820 -1.984 0.00 0.00 C+0 HETATM 36 C UNK 0 -6.600 1.856 -2.033 0.00 0.00 C+0 HETATM 37 C UNK 0 -6.478 2.844 -2.985 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.439 2.822 -3.918 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.535 1.789 -3.865 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.665 0.791 -2.896 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.848 -0.661 1.786 0.00 0.00 C+0 HETATM 42 N UNK 0 -1.252 -0.448 0.489 0.00 0.00 N+0 HETATM 43 C UNK 0 -1.355 -1.112 -0.780 0.00 0.00 C+0 HETATM 44 O UNK 0 -2.472 -1.568 -1.205 0.00 0.00 O+0 HETATM 45 C UNK 0 0.857 0.338 -0.274 0.00 0.00 C+0 HETATM 46 O UNK 0 1.751 1.213 -0.349 0.00 0.00 O+0 HETATM 47 N UNK 0 0.995 -0.887 -0.928 0.00 0.00 N+0 HETATM 48 C UNK 0 1.994 -1.926 -1.087 0.00 0.00 C+0 HETATM 49 H UNK 0 4.710 -0.864 2.821 0.00 0.00 H+0 HETATM 50 H UNK 0 6.184 -1.365 1.996 0.00 0.00 H+0 HETATM 51 H UNK 0 7.896 0.335 1.462 0.00 0.00 H+0 HETATM 52 H UNK 0 8.818 2.612 1.948 0.00 0.00 H+0 HETATM 53 H UNK 0 7.409 4.278 3.020 0.00 0.00 H+0 HETATM 54 H UNK 0 5.064 3.704 3.624 0.00 0.00 H+0 HETATM 55 H UNK 0 4.175 1.489 3.146 0.00 0.00 H+0 HETATM 56 H UNK 0 3.502 -0.408 -1.501 0.00 0.00 H+0 HETATM 57 H UNK 0 5.286 -2.233 -2.155 0.00 0.00 H+0 HETATM 58 H UNK 0 4.286 -3.836 -3.571 0.00 0.00 H+0 HETATM 59 H UNK 0 1.834 -4.238 -3.597 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.219 -3.424 -1.017 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.563 -3.216 -2.754 0.00 0.00 H+0 HETATM 62 H UNK 0 1.021 0.281 2.205 0.00 0.00 H+0 HETATM 63 H UNK 0 0.137 1.843 2.324 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.661 1.040 4.522 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.862 -1.647 5.105 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.567 -1.889 2.954 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.476 0.682 2.206 0.00 0.00 H+0 HETATM 68 H UNK 0 -6.905 -0.315 -0.633 0.00 0.00 H+0 HETATM 69 H UNK 0 -6.212 -1.635 -2.259 0.00 0.00 H+0 HETATM 70 H UNK 0 -7.422 1.923 -1.338 0.00 0.00 H+0 HETATM 71 H UNK 0 -7.176 3.678 -3.054 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.354 3.614 -4.672 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.729 1.782 -4.595 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.904 0.009 -2.929 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.689 -1.711 2.149 0.00 0.00 H+0 HETATM 76 H UNK 0 1.961 -2.598 -0.134 0.00 0.00 H+0 CONECT 1 2 CONECT 2 1 3 10 CONECT 3 2 4 49 50 CONECT 4 3 5 9 CONECT 5 4 6 51 CONECT 6 5 7 52 CONECT 7 6 8 53 CONECT 8 7 9 54 CONECT 9 8 4 55 CONECT 10 2 11 CONECT 11 10 12 48 56 CONECT 12 11 13 57 CONECT 13 12 14 58 CONECT 14 13 15 59 CONECT 15 14 16 48 CONECT 16 15 17 60 61 CONECT 17 16 18 43 47 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 45 42 CONECT 23 22 24 62 63 CONECT 24 23 25 41 CONECT 25 24 26 64 CONECT 26 25 27 CONECT 27 26 28 65 CONECT 28 27 29 66 CONECT 29 28 30 41 67 CONECT 30 29 31 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 35 68 CONECT 34 33 69 CONECT 35 33 36 40 CONECT 36 35 37 70 CONECT 37 36 38 71 CONECT 38 37 39 72 CONECT 39 38 40 73 CONECT 40 39 35 74 CONECT 41 29 42 24 75 CONECT 42 41 43 22 CONECT 43 42 44 17 CONECT 44 43 CONECT 45 22 46 47 CONECT 46 45 CONECT 47 45 48 17 CONECT 48 47 11 15 76 CONECT 49 3 CONECT 50 3 CONECT 51 5 CONECT 52 6 CONECT 53 7 CONECT 54 8 CONECT 55 9 CONECT 56 11 CONECT 57 12 CONECT 58 13 CONECT 59 14 CONECT 60 16 CONECT 61 16 CONECT 62 23 CONECT 63 23 CONECT 64 25 CONECT 65 27 CONECT 66 28 CONECT 67 29 CONECT 68 33 CONECT 69 34 CONECT 70 36 CONECT 71 37 CONECT 72 38 CONECT 73 39 CONECT 74 40 CONECT 75 41 CONECT 76 48 MASTER 0 0 0 0 0 0 0 0 76 0 166 0 END SMILES for NP0011480 (Emethallicin B)[H]O[C@@]([H])(C(=O)O[C@@]1([H])C([H])=C([H])OC([H])=C2C([H])([H])[C@@]34SSSS[C@@]5(N(C3=O)[C@@]3([H])C(=C([H])C([H])=C([H])[C@]3([H])OC(=O)C([H])([H])C3=C([H])C([H])=C([H])C([H])=C3[H])C5([H])[H])C(=O)N4[C@]12[H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0011480 (Emethallicin B)InChI=1S/C34H28N2O8S4/c37-26(16-20-8-3-1-4-9-20)43-24-13-7-12-22-17-33-31(40)36-28-23(18-34(36,46-48-47-45-33)32(41)35(33)27(22)24)19-42-15-14-25(28)44-30(39)29(38)21-10-5-2-6-11-21/h1-15,19,24-25,27-29,38H,16-18H2/t24-,25-,27-,28-,29+,33+,34+/m0/s1 3D Structure for NP0011480 (Emethallicin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C34H28N2O8S4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 720.8400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 720.07285 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,4S,5S,12R,15S,16S)-2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24,25-tetrathia-3,14-diazahexacyclo[10.9.4.0^{1,14}.0^{3,12}.0^{4,10}.0^{15,20}]pentacosa-6,9,17,19-tetraen-5-yl (2R)-2-hydroxy-2-phenylacetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (R)-((1R,4S,5S,12R,15S,16S)-2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24,25-tetrathia-3,14-diazahexacyclo[10.9.4.0^{1,14}.0^{3,12}.0^{4,10}.0^{15,20}]pentacosa-6,9,17,19-tetraen-5-yl hydroxy(phenyl)acetate) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | O[C@@H](C(=O)O[C@H]1C=COC=C2C[C@@]34SSSS[C@]5(CC6=CC=C[C@H](OC(=O)CC7=CC=CC=C7)[C@H]6N5C3=O)C(=O)N4[C@H]12)C1=CC=CC=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C34H28N2O8S4/c37-26(16-20-8-3-1-4-9-20)43-24-13-7-12-22-17-33-31(40)36-28-23(18-34(36,46-48-47-45-33)32(41)35(33)27(22)24)19-42-15-14-25(28)44-30(39)29(38)21-10-5-2-6-11-21/h1-15,19,24-25,27-29,38H,16-18H2/t24-,25-,27-,28-,29+,33+,34+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DWIZDFTWKPAWJV-TYQBLOPUSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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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 | NPA013496 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8570538 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10395097 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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