Showing NP-Card for Leucomycin A7 (NP0021707)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 06:59:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:37:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0021707 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Leucomycin A7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Leucomycin A7 is found in Streptomyces and Streptomyces kitasatoensis. It was first documented in 1968 (PMID: 5671991). Based on a literature review very few articles have been published on (2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl propanoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0021707 (Leucomycin A7)Mrv1652307042108013D 116118 0 0 0 0 999 V2000 10.9919 3.1291 -0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5849 1.8300 -0.2270 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1114 1.6772 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3771 2.4968 -0.7574 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5681 0.5834 0.4366 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2122 0.3118 0.5309 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8842 -1.0158 -0.1124 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5384 -0.7479 -1.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7519 -1.5758 0.4976 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7868 -0.5620 0.6553 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5127 -1.0975 0.7230 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6850 -0.8075 -0.3419 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6107 0.1503 0.1806 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1326 1.4432 0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6764 0.3379 -0.8757 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1434 -0.7505 -0.7882 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3107 -0.5952 -1.5492 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4681 -0.4902 -0.7898 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4174 -1.6270 -1.0022 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7368 -2.6169 -1.7300 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3405 -2.9733 -2.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8491 -2.3174 0.2665 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1891 -2.7277 0.0968 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7831 -1.5064 1.5105 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6606 -2.1475 2.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1239 -3.0483 3.2443 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9665 -1.7394 2.6217 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4500 -0.4897 3.0563 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8091 -0.6951 4.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7196 -0.1000 2.3325 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1534 1.2471 2.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4856 2.2293 1.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4732 2.1437 0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3822 2.0879 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0117 2.1125 0.3316 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8603 3.1844 1.2233 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0287 2.3015 -0.8028 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6984 3.0775 -1.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5045 0.9411 -1.2907 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0299 0.8752 -0.9705 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3407 1.7004 -2.0400 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4049 1.0818 -3.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8628 1.6749 -4.2971 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5565 -2.0180 -1.0529 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0955 -2.9844 -0.2276 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0099 -2.0390 -0.8139 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7393 -2.7068 -1.8773 N 0 0 1 0 0 0 0 0 0 0 0 0 2.9692 -2.0287 -3.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8486 -3.4113 -1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1470 0.2170 1.8831 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6484 0.3778 1.9389 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9277 1.7632 2.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2491 -0.5313 2.7857 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0462 3.1326 -1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2988 3.3290 -1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8200 3.9767 -0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0299 1.0263 -0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0555 1.7340 0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6616 1.0918 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6768 -1.7588 -0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1508 -1.3617 -2.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7108 0.3383 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4855 -0.9312 -1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8262 0.1040 -0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2515 -0.2562 -1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0774 -0.3780 0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4026 2.2460 0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 1.4280 1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0918 1.7572 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4792 -0.7655 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1166 -0.5587 0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2909 -1.3913 -1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6805 -3.7671 -3.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3863 -2.1554 -3.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3285 -3.4657 -2.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2811 -3.2642 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8066 -1.9514 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7544 -1.4813 1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1039 -0.4717 1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7112 0.3151 3.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0389 0.2321 5.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7121 -1.3391 4.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0115 -1.2950 5.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6345 -0.1892 1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5347 -0.7959 2.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1855 1.3996 3.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8265 3.1611 2.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4460 2.1550 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5470 2.0104 -1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7101 1.1580 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2657 2.8643 1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1718 2.8924 -0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9963 3.8024 -2.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1276 2.4340 -2.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5238 3.7330 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6921 0.8715 -2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0690 0.1835 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9009 1.4962 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9019 2.6649 -2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3247 1.9600 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8888 0.1614 -3.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 -2.3756 -2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2154 -3.8814 -0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1240 -2.7657 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 -2.4871 -3.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0643 -2.1212 -3.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8003 -0.9280 -3.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9098 -3.4146 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8302 -3.2077 -1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6607 -4.5108 -1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8930 -0.4024 2.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6445 1.2097 1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0056 1.6875 3.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0601 2.4204 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8690 2.1725 2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5977 -1.1014 3.3011 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 2 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 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 16 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 1 0 0 0 0 47 49 1 0 0 0 0 10 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 1 0 0 0 51 6 1 0 0 0 0 46 12 1 0 0 0 0 40 18 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 1 56 1 0 0 0 0 2 57 1 0 0 0 0 2 58 1 0 0 0 0 6 59 1 6 0 0 0 7 60 1 6 0 0 0 8 61 1 0 0 0 0 8 62 1 0 0 0 0 8 63 1 0 0 0 0 10 64 1 6 0 0 0 12 65 1 6 0 0 0 13 66 1 1 0 0 0 14 67 1 0 0 0 0 14 68 1 0 0 0 0 14 69 1 0 0 0 0 16 70 1 1 0 0 0 18 71 1 1 0 0 0 19 72 1 6 0 0 0 21 73 1 0 0 0 0 21 74 1 0 0 0 0 21 75 1 0 0 0 0 22 76 1 1 0 0 0 23 77 1 0 0 0 0 24 78 1 0 0 0 0 24 79 1 0 0 0 0 28 80 1 1 0 0 0 29 81 1 0 0 0 0 29 82 1 0 0 0 0 29 83 1 0 0 0 0 30 84 1 0 0 0 0 30 85 1 0 0 0 0 31 86 1 0 0 0 0 32 87 1 0 0 0 0 33 88 1 0 0 0 0 34 89 1 0 0 0 0 35 90 1 1 0 0 0 36 91 1 0 0 0 0 37 92 1 1 0 0 0 38 93 1 0 0 0 0 38 94 1 0 0 0 0 38 95 1 0 0 0 0 39 96 1 0 0 0 0 39 97 1 0 0 0 0 40 98 1 1 0 0 0 41 99 1 0 0 0 0 41100 1 0 0 0 0 42101 1 0 0 0 0 44102 1 6 0 0 0 45103 1 0 0 0 0 46104 1 1 0 0 0 48105 1 0 0 0 0 48106 1 0 0 0 0 48107 1 0 0 0 0 49108 1 0 0 0 0 49109 1 0 0 0 0 49110 1 0 0 0 0 50111 1 0 0 0 0 50112 1 0 0 0 0 52113 1 0 0 0 0 52114 1 0 0 0 0 52115 1 0 0 0 0 53116 1 0 0 0 0 M END 3D MOL for NP0021707 (Leucomycin A7)RDKit 3D 116118 0 0 0 0 0 0 0 0999 V2000 10.9919 3.1291 -0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5849 1.8300 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1114 1.6772 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3771 2.4968 -0.7574 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5681 0.5834 0.4366 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2122 0.3118 0.5309 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8842 -1.0158 -0.1124 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5384 -0.7479 -1.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7519 -1.5758 0.4976 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7868 -0.5620 0.6553 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5127 -1.0975 0.7230 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6850 -0.8075 -0.3419 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6107 0.1503 0.1806 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1326 1.4432 0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6764 0.3379 -0.8757 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1434 -0.7505 -0.7882 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3107 -0.5952 -1.5492 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4681 -0.4902 -0.7898 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4174 -1.6270 -1.0022 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7368 -2.6169 -1.7300 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3405 -2.9733 -2.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8491 -2.3174 0.2665 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1891 -2.7277 0.0968 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7831 -1.5064 1.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6606 -2.1475 2.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1239 -3.0483 3.2443 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9665 -1.7394 2.6217 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4500 -0.4897 3.0563 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8091 -0.6951 4.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7196 -0.1000 2.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1534 1.2471 2.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4856 2.2293 1.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4732 2.1437 0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3822 2.0879 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0117 2.1125 0.3316 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8603 3.1844 1.2233 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0287 2.3015 -0.8028 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6984 3.0775 -1.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5045 0.9411 -1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0299 0.8752 -0.9705 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3407 1.7004 -2.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 1.0818 -3.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8628 1.6749 -4.2971 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5565 -2.0180 -1.0529 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0955 -2.9844 -0.2276 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0099 -2.0390 -0.8139 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7393 -2.7068 -1.8773 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9692 -2.0287 -3.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8486 -3.4113 -1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1470 0.2170 1.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6484 0.3778 1.9389 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9277 1.7632 2.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2491 -0.5313 2.7857 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0462 3.1326 -1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2988 3.3290 -1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8200 3.9767 -0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0299 1.0263 -0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0555 1.7340 0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6616 1.0918 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6768 -1.7588 -0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1508 -1.3617 -2.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7108 0.3383 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4855 -0.9312 -1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8262 0.1040 -0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2515 -0.2562 -1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0774 -0.3780 0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4026 2.2460 0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 1.4280 1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0918 1.7572 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4792 -0.7655 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1166 -0.5587 0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2909 -1.3913 -1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6805 -3.7671 -3.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3863 -2.1554 -3.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3285 -3.4657 -2.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2811 -3.2642 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8066 -1.9514 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7544 -1.4813 1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1039 -0.4717 1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7112 0.3151 3.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0389 0.2321 5.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7121 -1.3391 4.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0115 -1.2950 5.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6345 -0.1892 1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5347 -0.7959 2.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1855 1.3996 3.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8265 3.1611 2.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4460 2.1550 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5470 2.0104 -1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7101 1.1580 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2657 2.8643 1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1718 2.8924 -0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9963 3.8024 -2.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1276 2.4340 -2.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5238 3.7330 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6921 0.8715 -2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0690 0.1835 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9009 1.4962 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9019 2.6649 -2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3247 1.9600 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8888 0.1614 -3.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 -2.3756 -2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2154 -3.8814 -0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1240 -2.7657 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 -2.4871 -3.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0643 -2.1212 -3.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8003 -0.9280 -3.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9098 -3.4146 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8302 -3.2077 -1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6607 -4.5108 -1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8930 -0.4024 2.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6445 1.2097 1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0056 1.6875 3.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0601 2.4204 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8690 2.1725 2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5977 -1.1014 3.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 19 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 16 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 47 48 1 0 47 49 1 0 10 50 1 0 50 51 1 0 51 52 1 0 51 53 1 1 51 6 1 0 46 12 1 0 40 18 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 57 1 0 2 58 1 0 6 59 1 6 7 60 1 6 8 61 1 0 8 62 1 0 8 63 1 0 10 64 1 6 12 65 1 6 13 66 1 1 14 67 1 0 14 68 1 0 14 69 1 0 16 70 1 1 18 71 1 1 19 72 1 6 21 73 1 0 21 74 1 0 21 75 1 0 22 76 1 1 23 77 1 0 24 78 1 0 24 79 1 0 28 80 1 1 29 81 1 0 29 82 1 0 29 83 1 0 30 84 1 0 30 85 1 0 31 86 1 0 32 87 1 0 33 88 1 0 34 89 1 0 35 90 1 1 36 91 1 0 37 92 1 1 38 93 1 0 38 94 1 0 38 95 1 0 39 96 1 0 39 97 1 0 40 98 1 1 41 99 1 0 41100 1 0 42101 1 0 44102 1 6 45103 1 0 46104 1 1 48105 1 0 48106 1 0 48107 1 0 49108 1 0 49109 1 0 49110 1 0 50111 1 0 50112 1 0 52113 1 0 52114 1 0 52115 1 0 53116 1 0 M END 3D SDF for NP0021707 (Leucomycin A7)Mrv1652307042108013D 116118 0 0 0 0 999 V2000 10.9919 3.1291 -0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5849 1.8300 -0.2270 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1114 1.6772 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3771 2.4968 -0.7574 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5681 0.5834 0.4366 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2122 0.3118 0.5309 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8842 -1.0158 -0.1124 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5384 -0.7479 -1.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7519 -1.5758 0.4976 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7868 -0.5620 0.6553 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5127 -1.0975 0.7230 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6850 -0.8075 -0.3419 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6107 0.1503 0.1806 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1326 1.4432 0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6764 0.3379 -0.8757 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1434 -0.7505 -0.7882 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3107 -0.5952 -1.5492 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4681 -0.4902 -0.7898 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4174 -1.6270 -1.0022 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7368 -2.6169 -1.7300 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3405 -2.9733 -2.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8491 -2.3174 0.2665 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1891 -2.7277 0.0968 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7831 -1.5064 1.5105 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6606 -2.1475 2.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1239 -3.0483 3.2443 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9665 -1.7394 2.6217 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4500 -0.4897 3.0563 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8091 -0.6951 4.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7196 -0.1000 2.3325 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1534 1.2471 2.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4856 2.2293 1.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4732 2.1437 0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3822 2.0879 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0117 2.1125 0.3316 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8603 3.1844 1.2233 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0287 2.3015 -0.8028 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6984 3.0775 -1.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5045 0.9411 -1.2907 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0299 0.8752 -0.9705 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3407 1.7004 -2.0400 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4049 1.0818 -3.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8628 1.6749 -4.2971 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5565 -2.0180 -1.0529 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0955 -2.9844 -0.2276 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0099 -2.0390 -0.8139 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7393 -2.7068 -1.8773 N 0 0 1 0 0 0 0 0 0 0 0 0 2.9692 -2.0287 -3.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8486 -3.4113 -1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1470 0.2170 1.8831 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6484 0.3778 1.9389 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9277 1.7632 2.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2491 -0.5313 2.7857 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0462 3.1326 -1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2988 3.3290 -1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8200 3.9767 -0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0299 1.0263 -0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0555 1.7340 0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6616 1.0918 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6768 -1.7588 -0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1508 -1.3617 -2.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7108 0.3383 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4855 -0.9312 -1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8262 0.1040 -0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2515 -0.2562 -1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0774 -0.3780 0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4026 2.2460 0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 1.4280 1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0918 1.7572 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4792 -0.7655 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1166 -0.5587 0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2909 -1.3913 -1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6805 -3.7671 -3.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3863 -2.1554 -3.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3285 -3.4657 -2.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2811 -3.2642 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8066 -1.9514 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7544 -1.4813 1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1039 -0.4717 1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7112 0.3151 3.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0389 0.2321 5.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7121 -1.3391 4.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0115 -1.2950 5.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6345 -0.1892 1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5347 -0.7959 2.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1855 1.3996 3.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8265 3.1611 2.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4460 2.1550 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5470 2.0104 -1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7101 1.1580 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2657 2.8643 1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1718 2.8924 -0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9963 3.8024 -2.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1276 2.4340 -2.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5238 3.7330 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6921 0.8715 -2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0690 0.1835 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9009 1.4962 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9019 2.6649 -2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3247 1.9600 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8888 0.1614 -3.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 -2.3756 -2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2154 -3.8814 -0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1240 -2.7657 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 -2.4871 -3.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0643 -2.1212 -3.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8003 -0.9280 -3.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9098 -3.4146 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8302 -3.2077 -1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6607 -4.5108 -1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8930 -0.4024 2.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6445 1.2097 1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0056 1.6875 3.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0601 2.4204 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8690 2.1725 2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5977 -1.1014 3.3011 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 2 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 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 16 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 1 0 0 0 0 47 49 1 0 0 0 0 10 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 1 0 0 0 51 6 1 0 0 0 0 46 12 1 0 0 0 0 40 18 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 1 56 1 0 0 0 0 2 57 1 0 0 0 0 2 58 1 0 0 0 0 6 59 1 6 0 0 0 7 60 1 6 0 0 0 8 61 1 0 0 0 0 8 62 1 0 0 0 0 8 63 1 0 0 0 0 10 64 1 6 0 0 0 12 65 1 6 0 0 0 13 66 1 1 0 0 0 14 67 1 0 0 0 0 14 68 1 0 0 0 0 14 69 1 0 0 0 0 16 70 1 1 0 0 0 18 71 1 1 0 0 0 19 72 1 6 0 0 0 21 73 1 0 0 0 0 21 74 1 0 0 0 0 21 75 1 0 0 0 0 22 76 1 1 0 0 0 23 77 1 0 0 0 0 24 78 1 0 0 0 0 24 79 1 0 0 0 0 28 80 1 1 0 0 0 29 81 1 0 0 0 0 29 82 1 0 0 0 0 29 83 1 0 0 0 0 30 84 1 0 0 0 0 30 85 1 0 0 0 0 31 86 1 0 0 0 0 32 87 1 0 0 0 0 33 88 1 0 0 0 0 34 89 1 0 0 0 0 35 90 1 1 0 0 0 36 91 1 0 0 0 0 37 92 1 1 0 0 0 38 93 1 0 0 0 0 38 94 1 0 0 0 0 38 95 1 0 0 0 0 39 96 1 0 0 0 0 39 97 1 0 0 0 0 40 98 1 1 0 0 0 41 99 1 0 0 0 0 41100 1 0 0 0 0 42101 1 0 0 0 0 44102 1 6 0 0 0 45103 1 0 0 0 0 46104 1 1 0 0 0 48105 1 0 0 0 0 48106 1 0 0 0 0 48107 1 0 0 0 0 49108 1 0 0 0 0 49109 1 0 0 0 0 49110 1 0 0 0 0 50111 1 0 0 0 0 50112 1 0 0 0 0 52113 1 0 0 0 0 52114 1 0 0 0 0 52115 1 0 0 0 0 53116 1 0 0 0 0 M END > <DATABASE_ID> NP0021707 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])[C@]([H])(O[C@]2([H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(O[H])C([H])([H])C(=O)O[C@]([H])(C([H])([H])[H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])C([H])=O)O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C2([H])[H])[C@]1([H])N(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C38H63NO14/c1-10-28(43)51-36-24(5)49-30(20-38(36,6)46)52-33-23(4)50-37(32(45)31(33)39(7)8)53-34-25(16-17-40)18-21(2)26(41)15-13-11-12-14-22(3)48-29(44)19-27(42)35(34)47-9/h11-13,15,17,21-27,30-37,41-42,45-46H,10,14,16,18-20H2,1-9H3/b12-11-,15-13-/t21-,22-,23-,24+,25+,26+,27-,30+,31-,32-,33-,34+,35+,36+,37+,38-/m1/s1 > <INCHI_KEY> CQSPEFZMAFYKML-XTYSRONZSA-N > <FORMULA> C38H63NO14 > <MOLECULAR_WEIGHT> 757.915 > <EXACT_MASS> 757.424855713 > <JCHEM_ACCEPTOR_COUNT> 13 > <JCHEM_ATOM_COUNT> 116 > <JCHEM_AVERAGE_POLARIZABILITY> 82.14710604001505 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl propanoate > <ALOGPS_LOGP> 2.37 > <JCHEM_LOGP> 2.0436629529999975 > <ALOGPS_LOGS> -3.48 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 13.565029238795248 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.67931215626443 > <JCHEM_PKA_STRONGEST_BASIC> 7.895227679148369 > <JCHEM_POLAR_SURFACE_AREA> 199.98000000000002 > <JCHEM_REFRACTIVITY> 192.7324 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.51e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl propanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0021707 (Leucomycin A7)RDKit 3D 116118 0 0 0 0 0 0 0 0999 V2000 10.9919 3.1291 -0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5849 1.8300 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1114 1.6772 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3771 2.4968 -0.7574 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5681 0.5834 0.4366 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2122 0.3118 0.5309 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8842 -1.0158 -0.1124 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5384 -0.7479 -1.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7519 -1.5758 0.4976 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7868 -0.5620 0.6553 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5127 -1.0975 0.7230 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6850 -0.8075 -0.3419 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6107 0.1503 0.1806 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1326 1.4432 0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6764 0.3379 -0.8757 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1434 -0.7505 -0.7882 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3107 -0.5952 -1.5492 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4681 -0.4902 -0.7898 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4174 -1.6270 -1.0022 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7368 -2.6169 -1.7300 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3405 -2.9733 -2.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8491 -2.3174 0.2665 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1891 -2.7277 0.0968 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7831 -1.5064 1.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6606 -2.1475 2.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1239 -3.0483 3.2443 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9665 -1.7394 2.6217 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4500 -0.4897 3.0563 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8091 -0.6951 4.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7196 -0.1000 2.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1534 1.2471 2.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4856 2.2293 1.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4732 2.1437 0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3822 2.0879 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0117 2.1125 0.3316 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8603 3.1844 1.2233 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0287 2.3015 -0.8028 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6984 3.0775 -1.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5045 0.9411 -1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0299 0.8752 -0.9705 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3407 1.7004 -2.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 1.0818 -3.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8628 1.6749 -4.2971 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5565 -2.0180 -1.0529 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0955 -2.9844 -0.2276 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0099 -2.0390 -0.8139 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7393 -2.7068 -1.8773 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9692 -2.0287 -3.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8486 -3.4113 -1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1470 0.2170 1.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6484 0.3778 1.9389 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9277 1.7632 2.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2491 -0.5313 2.7857 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0462 3.1326 -1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2988 3.3290 -1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8200 3.9767 -0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0299 1.0263 -0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0555 1.7340 0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6616 1.0918 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6768 -1.7588 -0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1508 -1.3617 -2.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7108 0.3383 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4855 -0.9312 -1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8262 0.1040 -0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2515 -0.2562 -1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0774 -0.3780 0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4026 2.2460 0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 1.4280 1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0918 1.7572 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4792 -0.7655 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1166 -0.5587 0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2909 -1.3913 -1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6805 -3.7671 -3.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3863 -2.1554 -3.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3285 -3.4657 -2.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2811 -3.2642 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8066 -1.9514 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7544 -1.4813 1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1039 -0.4717 1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7112 0.3151 3.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0389 0.2321 5.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7121 -1.3391 4.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0115 -1.2950 5.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6345 -0.1892 1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5347 -0.7959 2.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1855 1.3996 3.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8265 3.1611 2.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4460 2.1550 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5470 2.0104 -1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7101 1.1580 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2657 2.8643 1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1718 2.8924 -0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9963 3.8024 -2.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1276 2.4340 -2.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5238 3.7330 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6921 0.8715 -2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0690 0.1835 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9009 1.4962 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9019 2.6649 -2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3247 1.9600 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8888 0.1614 -3.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 -2.3756 -2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2154 -3.8814 -0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1240 -2.7657 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 -2.4871 -3.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0643 -2.1212 -3.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8003 -0.9280 -3.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9098 -3.4146 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8302 -3.2077 -1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6607 -4.5108 -1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8930 -0.4024 2.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6445 1.2097 1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0056 1.6875 3.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0601 2.4204 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8690 2.1725 2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5977 -1.1014 3.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 19 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 16 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 47 48 1 0 47 49 1 0 10 50 1 0 50 51 1 0 51 52 1 0 51 53 1 1 51 6 1 0 46 12 1 0 40 18 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 57 1 0 2 58 1 0 6 59 1 6 7 60 1 6 8 61 1 0 8 62 1 0 8 63 1 0 10 64 1 6 12 65 1 6 13 66 1 1 14 67 1 0 14 68 1 0 14 69 1 0 16 70 1 1 18 71 1 1 19 72 1 6 21 73 1 0 21 74 1 0 21 75 1 0 22 76 1 1 23 77 1 0 24 78 1 0 24 79 1 0 28 80 1 1 29 81 1 0 29 82 1 0 29 83 1 0 30 84 1 0 30 85 1 0 31 86 1 0 32 87 1 0 33 88 1 0 34 89 1 0 35 90 1 1 36 91 1 0 37 92 1 1 38 93 1 0 38 94 1 0 38 95 1 0 39 96 1 0 39 97 1 0 40 98 1 1 41 99 1 0 41100 1 0 42101 1 0 44102 1 6 45103 1 0 46104 1 1 48105 1 0 48106 1 0 48107 1 0 49108 1 0 49109 1 0 49110 1 0 50111 1 0 50112 1 0 52113 1 0 52114 1 0 52115 1 0 53116 1 0 M END PDB for NP0021707 (Leucomycin A7)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 10.992 3.129 -0.917 0.00 0.00 C+0 HETATM 2 C UNK 0 10.585 1.830 -0.227 0.00 0.00 C+0 HETATM 3 C UNK 0 9.111 1.677 -0.212 0.00 0.00 C+0 HETATM 4 O UNK 0 8.377 2.497 -0.757 0.00 0.00 O+0 HETATM 5 O UNK 0 8.568 0.583 0.437 0.00 0.00 O+0 HETATM 6 C UNK 0 7.212 0.312 0.531 0.00 0.00 C+0 HETATM 7 C UNK 0 6.884 -1.016 -0.112 0.00 0.00 C+0 HETATM 8 C UNK 0 6.538 -0.748 -1.554 0.00 0.00 C+0 HETATM 9 O UNK 0 5.752 -1.576 0.498 0.00 0.00 O+0 HETATM 10 C UNK 0 4.787 -0.562 0.655 0.00 0.00 C+0 HETATM 11 O UNK 0 3.513 -1.097 0.723 0.00 0.00 O+0 HETATM 12 C UNK 0 2.685 -0.808 -0.342 0.00 0.00 C+0 HETATM 13 C UNK 0 1.611 0.150 0.181 0.00 0.00 C+0 HETATM 14 C UNK 0 2.133 1.443 0.680 0.00 0.00 C+0 HETATM 15 O UNK 0 0.676 0.338 -0.876 0.00 0.00 O+0 HETATM 16 C UNK 0 -0.143 -0.751 -0.788 0.00 0.00 C+0 HETATM 17 O UNK 0 -1.311 -0.595 -1.549 0.00 0.00 O+0 HETATM 18 C UNK 0 -2.468 -0.490 -0.790 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.417 -1.627 -1.002 0.00 0.00 C+0 HETATM 20 O UNK 0 -2.737 -2.617 -1.730 0.00 0.00 O+0 HETATM 21 C UNK 0 -3.341 -2.973 -2.905 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.849 -2.317 0.267 0.00 0.00 C+0 HETATM 23 O UNK 0 -5.189 -2.728 0.097 0.00 0.00 O+0 HETATM 24 C UNK 0 -3.783 -1.506 1.510 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.661 -2.147 2.525 0.00 0.00 C+0 HETATM 26 O UNK 0 -4.124 -3.048 3.244 0.00 0.00 O+0 HETATM 27 O UNK 0 -5.966 -1.739 2.622 0.00 0.00 O+0 HETATM 28 C UNK 0 -6.450 -0.490 3.056 0.00 0.00 C+0 HETATM 29 C UNK 0 -6.809 -0.695 4.536 0.00 0.00 C+0 HETATM 30 C UNK 0 -7.720 -0.100 2.333 0.00 0.00 C+0 HETATM 31 C UNK 0 -8.153 1.247 2.763 0.00 0.00 C+0 HETATM 32 C UNK 0 -8.486 2.229 1.941 0.00 0.00 C+0 HETATM 33 C UNK 0 -8.473 2.144 0.505 0.00 0.00 C+0 HETATM 34 C UNK 0 -7.382 2.088 -0.237 0.00 0.00 C+0 HETATM 35 C UNK 0 -6.012 2.112 0.332 0.00 0.00 C+0 HETATM 36 O UNK 0 -5.860 3.184 1.223 0.00 0.00 O+0 HETATM 37 C UNK 0 -5.029 2.301 -0.803 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.698 3.078 -1.901 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.505 0.941 -1.291 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.030 0.875 -0.971 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.341 1.700 -2.040 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.405 1.082 -3.385 0.00 0.00 C+0 HETATM 43 O UNK 0 -1.863 1.675 -4.297 0.00 0.00 O+0 HETATM 44 C UNK 0 0.557 -2.018 -1.053 0.00 0.00 C+0 HETATM 45 O UNK 0 -0.096 -2.984 -0.228 0.00 0.00 O+0 HETATM 46 C UNK 0 2.010 -2.039 -0.814 0.00 0.00 C+0 HETATM 47 N UNK 0 2.739 -2.707 -1.877 0.00 0.00 N+0 HETATM 48 C UNK 0 2.969 -2.029 -3.063 0.00 0.00 C+0 HETATM 49 C UNK 0 3.849 -3.411 -1.362 0.00 0.00 C+0 HETATM 50 C UNK 0 5.147 0.217 1.883 0.00 0.00 C+0 HETATM 51 C UNK 0 6.648 0.378 1.939 0.00 0.00 C+0 HETATM 52 C UNK 0 6.928 1.763 2.505 0.00 0.00 C+0 HETATM 53 O UNK 0 7.249 -0.531 2.786 0.00 0.00 O+0 HETATM 54 H UNK 0 12.046 3.133 -1.190 0.00 0.00 H+0 HETATM 55 H UNK 0 10.299 3.329 -1.760 0.00 0.00 H+0 HETATM 56 H UNK 0 10.820 3.977 -0.189 0.00 0.00 H+0 HETATM 57 H UNK 0 11.030 1.026 -0.870 0.00 0.00 H+0 HETATM 58 H UNK 0 11.056 1.734 0.767 0.00 0.00 H+0 HETATM 59 H UNK 0 6.662 1.092 -0.031 0.00 0.00 H+0 HETATM 60 H UNK 0 7.677 -1.759 -0.078 0.00 0.00 H+0 HETATM 61 H UNK 0 7.151 -1.362 -2.253 0.00 0.00 H+0 HETATM 62 H UNK 0 6.711 0.338 -1.822 0.00 0.00 H+0 HETATM 63 H UNK 0 5.486 -0.931 -1.816 0.00 0.00 H+0 HETATM 64 H UNK 0 4.826 0.104 -0.229 0.00 0.00 H+0 HETATM 65 H UNK 0 3.252 -0.256 -1.153 0.00 0.00 H+0 HETATM 66 H UNK 0 1.077 -0.378 0.981 0.00 0.00 H+0 HETATM 67 H UNK 0 1.403 2.246 0.390 0.00 0.00 H+0 HETATM 68 H UNK 0 2.159 1.428 1.779 0.00 0.00 H+0 HETATM 69 H UNK 0 3.092 1.757 0.224 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.479 -0.766 0.304 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.117 -0.559 0.280 0.00 0.00 H+0 HETATM 72 H UNK 0 -4.291 -1.391 -1.642 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.680 -3.767 -3.364 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.386 -2.155 -3.627 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.329 -3.466 -2.743 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.281 -3.264 0.467 0.00 0.00 H+0 HETATM 77 H UNK 0 -5.807 -1.951 0.277 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.754 -1.481 1.958 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.104 -0.472 1.409 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.711 0.315 3.036 0.00 0.00 H+0 HETATM 81 H UNK 0 -7.039 0.232 5.057 0.00 0.00 H+0 HETATM 82 H UNK 0 -7.712 -1.339 4.538 0.00 0.00 H+0 HETATM 83 H UNK 0 -6.011 -1.295 5.028 0.00 0.00 H+0 HETATM 84 H UNK 0 -7.635 -0.189 1.231 0.00 0.00 H+0 HETATM 85 H UNK 0 -8.535 -0.796 2.702 0.00 0.00 H+0 HETATM 86 H UNK 0 -8.185 1.400 3.855 0.00 0.00 H+0 HETATM 87 H UNK 0 -8.826 3.161 2.441 0.00 0.00 H+0 HETATM 88 H UNK 0 -9.446 2.155 -0.034 0.00 0.00 H+0 HETATM 89 H UNK 0 -7.547 2.010 -1.325 0.00 0.00 H+0 HETATM 90 H UNK 0 -5.710 1.158 0.810 0.00 0.00 H+0 HETATM 91 H UNK 0 -5.266 2.864 1.948 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.172 2.892 -0.380 0.00 0.00 H+0 HETATM 93 H UNK 0 -4.996 3.802 -2.386 0.00 0.00 H+0 HETATM 94 H UNK 0 -6.128 2.434 -2.692 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.524 3.733 -1.516 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.692 0.872 -2.373 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.069 0.184 -0.693 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.901 1.496 -0.031 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.902 2.665 -2.076 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.325 1.960 -1.745 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.889 0.161 -3.611 0.00 0.00 H+0 HETATM 102 H UNK 0 0.357 -2.376 -2.133 0.00 0.00 H+0 HETATM 103 H UNK 0 0.215 -3.881 -0.524 0.00 0.00 H+0 HETATM 104 H UNK 0 2.124 -2.766 0.099 0.00 0.00 H+0 HETATM 105 H UNK 0 2.451 -2.487 -3.962 0.00 0.00 H+0 HETATM 106 H UNK 0 4.064 -2.121 -3.338 0.00 0.00 H+0 HETATM 107 H UNK 0 2.800 -0.928 -3.046 0.00 0.00 H+0 HETATM 108 H UNK 0 3.910 -3.415 -0.250 0.00 0.00 H+0 HETATM 109 H UNK 0 4.830 -3.208 -1.848 0.00 0.00 H+0 HETATM 110 H UNK 0 3.661 -4.511 -1.601 0.00 0.00 H+0 HETATM 111 H UNK 0 4.893 -0.402 2.798 0.00 0.00 H+0 HETATM 112 H UNK 0 4.644 1.210 1.965 0.00 0.00 H+0 HETATM 113 H UNK 0 7.006 1.688 3.610 0.00 0.00 H+0 HETATM 114 H UNK 0 6.060 2.420 2.271 0.00 0.00 H+0 HETATM 115 H UNK 0 7.869 2.172 2.118 0.00 0.00 H+0 HETATM 116 H UNK 0 6.598 -1.101 3.301 0.00 0.00 H+0 CONECT 1 2 54 55 56 CONECT 2 1 3 57 58 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 CONECT 6 5 7 51 59 CONECT 7 6 8 9 60 CONECT 8 7 61 62 63 CONECT 9 7 10 CONECT 10 9 11 50 64 CONECT 11 10 12 CONECT 12 11 13 46 65 CONECT 13 12 14 15 66 CONECT 14 13 67 68 69 CONECT 15 13 16 CONECT 16 15 17 44 70 CONECT 17 16 18 CONECT 18 17 19 40 71 CONECT 19 18 20 22 72 CONECT 20 19 21 CONECT 21 20 73 74 75 CONECT 22 19 23 24 76 CONECT 23 22 77 CONECT 24 22 25 78 79 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 29 30 80 CONECT 29 28 81 82 83 CONECT 30 28 31 84 85 CONECT 31 30 32 86 CONECT 32 31 33 87 CONECT 33 32 34 88 CONECT 34 33 35 89 CONECT 35 34 36 37 90 CONECT 36 35 91 CONECT 37 35 38 39 92 CONECT 38 37 93 94 95 CONECT 39 37 40 96 97 CONECT 40 39 41 18 98 CONECT 41 40 42 99 100 CONECT 42 41 43 101 CONECT 43 42 CONECT 44 16 45 46 102 CONECT 45 44 103 CONECT 46 44 47 12 104 CONECT 47 46 48 49 CONECT 48 47 105 106 107 CONECT 49 47 108 109 110 CONECT 50 10 51 111 112 CONECT 51 50 52 53 6 CONECT 52 51 113 114 115 CONECT 53 51 116 CONECT 54 1 CONECT 55 1 CONECT 56 1 CONECT 57 2 CONECT 58 2 CONECT 59 6 CONECT 60 7 CONECT 61 8 CONECT 62 8 CONECT 63 8 CONECT 64 10 CONECT 65 12 CONECT 66 13 CONECT 67 14 CONECT 68 14 CONECT 69 14 CONECT 70 16 CONECT 71 18 CONECT 72 19 CONECT 73 21 CONECT 74 21 CONECT 75 21 CONECT 76 22 CONECT 77 23 CONECT 78 24 CONECT 79 24 CONECT 80 28 CONECT 81 29 CONECT 82 29 CONECT 83 29 CONECT 84 30 CONECT 85 30 CONECT 86 31 CONECT 87 32 CONECT 88 33 CONECT 89 34 CONECT 90 35 CONECT 91 36 CONECT 92 37 CONECT 93 38 CONECT 94 38 CONECT 95 38 CONECT 96 39 CONECT 97 39 CONECT 98 40 CONECT 99 41 CONECT 100 41 CONECT 101 42 CONECT 102 44 CONECT 103 45 CONECT 104 46 CONECT 105 48 CONECT 106 48 CONECT 107 48 CONECT 108 49 CONECT 109 49 CONECT 110 49 CONECT 111 50 CONECT 112 50 CONECT 113 52 CONECT 114 52 CONECT 115 52 CONECT 116 53 MASTER 0 0 0 0 0 0 0 0 116 0 236 0 END SMILES for NP0021707 (Leucomycin A7)[H]O[C@@]1([H])[C@]([H])(O[C@]2([H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(O[H])C([H])([H])C(=O)O[C@]([H])(C([H])([H])[H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])C([H])=O)O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C2([H])[H])[C@]1([H])N(C([H])([H])[H])C([H])([H])[H] INCHI for NP0021707 (Leucomycin A7)InChI=1S/C38H63NO14/c1-10-28(43)51-36-24(5)49-30(20-38(36,6)46)52-33-23(4)50-37(32(45)31(33)39(7)8)53-34-25(16-17-40)18-21(2)26(41)15-13-11-12-14-22(3)48-29(44)19-27(42)35(34)47-9/h11-13,15,17,21-27,30-37,41-42,45-46H,10,14,16,18-20H2,1-9H3/b12-11-,15-13-/t21-,22-,23-,24+,25+,26+,27-,30+,31-,32-,33-,34+,35+,36+,37+,38-/m1/s1 3D Structure for NP0021707 (Leucomycin A7) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C38H63NO14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 757.9150 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 757.42486 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl propanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl propanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O)\C=C/C=C\C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]2OC)[C@H](O)[C@H]1N(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C38H63NO14/c1-10-28(43)51-36-24(5)49-30(20-38(36,6)46)52-33-23(4)50-37(32(45)31(33)39(7)8)53-34-25(16-17-40)18-21(2)26(41)15-13-11-12-14-22(3)48-29(44)19-27(42)35(34)47-9/h11-13,15,17,21-27,30-37,41-42,45-46H,10,14,16,18-20H2,1-9H3/b12-11-,15-13-/t21-,22-,23-,24+,25+,26+,27-,30+,31-,32-,33-,34+,35+,36+,37+,38-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | CQSPEFZMAFYKML-XTYSRONZSA-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 | NPA020476 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 52083312 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 102317718 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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