Showing NP-Card for Epothilone E (NP0003755)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:55:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:47:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003755 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Epothilone E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Epothilone E is found in Sorangium cellulosum. It was first documented in 2001 (PMID: 11473410). Based on a literature review very few articles have been published on (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-{1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl}-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]Heptadecane-5,9-dione. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003755 (Epothilone E)Mrv1652306242117493D 74 76 0 0 0 0 999 V2000 4.5994 -0.2876 -1.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7663 0.6545 -0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3037 1.2341 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7028 0.9986 0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4802 2.0508 1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9495 1.2444 1.4261 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4725 -0.3509 1.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2125 -1.6623 1.1398 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2811 -2.6876 1.0554 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2271 -0.1840 0.6394 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 0.8583 -1.3348 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5558 1.7345 -0.4757 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2727 2.0944 -1.1441 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0001 3.5492 -1.2759 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 2.7517 -0.3697 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4977 2.9465 1.0916 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3856 2.0695 1.9131 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8440 2.2646 1.6726 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4857 1.2061 0.8032 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5201 1.9305 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2388 0.1600 1.5797 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5745 -0.0637 2.7889 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3127 -1.1744 0.8635 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3206 -1.0861 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0144 -1.7392 0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1994 -1.7117 1.4561 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 -2.3146 -0.7479 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8890 -1.5286 -1.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0853 -3.7496 -0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0398 -2.4690 -0.7455 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7120 -3.1366 -1.9223 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4059 -1.0797 -0.7696 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0868 -1.2491 -0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5085 -2.2504 -0.1594 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8153 -0.3956 -1.5752 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5332 -1.3362 -1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2948 -0.2564 -2.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6710 0.0336 -1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7004 1.9129 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2190 3.1230 1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7947 -1.6537 2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8803 -1.6795 0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7484 -3.5582 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4898 1.3883 -2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0507 2.6749 -0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3711 1.1927 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0232 1.5874 -2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 2.6991 -0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5622 2.8671 1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7803 4.0072 1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1448 0.9974 1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2046 2.3713 2.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9716 3.2858 1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4395 2.2700 2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7141 0.7012 0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4894 3.0409 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1925 1.8121 -1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5414 1.6120 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2687 0.5210 1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2002 -0.0885 3.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7633 -1.8744 1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0910 -0.4036 -1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2617 -0.6864 0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6274 -2.1076 -0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1152 -1.7555 -2.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8471 -1.8764 -2.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8402 -0.4511 -1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0358 -3.7602 -1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3620 -4.3237 -1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1106 -4.2892 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6650 -2.9749 0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2037 -2.5285 -2.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 -0.5923 -1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6784 -0.5282 0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 8 9 1 0 0 0 0 7 10 2 0 0 0 0 2 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 14 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 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 10 4 1 0 0 0 0 35 11 1 0 0 0 0 15 13 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 3 39 1 0 0 0 0 5 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 11 44 1 6 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 6 0 0 0 15 48 1 1 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 6 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 1 0 0 0 22 60 1 0 0 0 0 23 61 1 1 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 71 1 1 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 M END 3D MOL for NP0003755 (Epothilone E)RDKit 3D 74 76 0 0 0 0 0 0 0 0999 V2000 4.5994 -0.2876 -1.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7663 0.6545 -0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3037 1.2341 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7028 0.9986 0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4802 2.0508 1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9495 1.2444 1.4261 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4725 -0.3509 1.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2125 -1.6623 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2811 -2.6876 1.0554 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2271 -0.1840 0.6394 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 0.8583 -1.3348 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5558 1.7345 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2727 2.0944 -1.1441 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0001 3.5492 -1.2759 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 2.7517 -0.3697 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4977 2.9465 1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3856 2.0695 1.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8440 2.2646 1.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4857 1.2061 0.8032 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5201 1.9305 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2388 0.1600 1.5797 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5745 -0.0637 2.7889 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3127 -1.1744 0.8635 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3206 -1.0861 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0144 -1.7392 0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1994 -1.7117 1.4561 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 -2.3146 -0.7479 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8890 -1.5286 -1.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0853 -3.7496 -0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0398 -2.4690 -0.7455 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7120 -3.1366 -1.9223 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4059 -1.0797 -0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0868 -1.2491 -0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5085 -2.2504 -0.1594 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8153 -0.3956 -1.5752 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5332 -1.3362 -1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2948 -0.2564 -2.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6710 0.0336 -1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7004 1.9129 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2190 3.1230 1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7947 -1.6537 2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8803 -1.6795 0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7484 -3.5582 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4898 1.3883 -2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0507 2.6749 -0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3711 1.1927 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0232 1.5874 -2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 2.6991 -0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5622 2.8671 1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7803 4.0072 1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1448 0.9974 1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2046 2.3713 2.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9716 3.2858 1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4395 2.2700 2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7141 0.7012 0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4894 3.0409 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1925 1.8121 -1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5414 1.6120 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2687 0.5210 1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2002 -0.0885 3.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7633 -1.8744 1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0910 -0.4036 -1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2617 -0.6864 0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6274 -2.1076 -0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1152 -1.7555 -2.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8471 -1.8764 -2.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8402 -0.4511 -1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0358 -3.7602 -1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3620 -4.3237 -1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1106 -4.2892 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6650 -2.9749 0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2037 -2.5285 -2.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 -0.5923 -1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6784 -0.5282 0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 2 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 23 25 1 0 25 26 2 0 25 27 1 0 27 28 1 6 27 29 1 0 27 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 10 4 1 0 35 11 1 0 15 13 1 0 1 36 1 0 1 37 1 0 1 38 1 0 3 39 1 0 5 40 1 0 8 41 1 0 8 42 1 0 9 43 1 0 11 44 1 6 12 45 1 0 12 46 1 0 13 47 1 6 15 48 1 1 16 49 1 0 16 50 1 0 17 51 1 0 17 52 1 0 18 53 1 0 18 54 1 0 19 55 1 6 20 56 1 0 20 57 1 0 20 58 1 0 21 59 1 1 22 60 1 0 23 61 1 1 24 62 1 0 24 63 1 0 24 64 1 0 28 65 1 0 28 66 1 0 28 67 1 0 29 68 1 0 29 69 1 0 29 70 1 0 30 71 1 1 31 72 1 0 32 73 1 0 32 74 1 0 M END 3D SDF for NP0003755 (Epothilone E)Mrv1652306242117493D 74 76 0 0 0 0 999 V2000 4.5994 -0.2876 -1.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7663 0.6545 -0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3037 1.2341 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7028 0.9986 0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4802 2.0508 1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9495 1.2444 1.4261 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4725 -0.3509 1.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2125 -1.6623 1.1398 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2811 -2.6876 1.0554 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2271 -0.1840 0.6394 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 0.8583 -1.3348 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5558 1.7345 -0.4757 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2727 2.0944 -1.1441 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0001 3.5492 -1.2759 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 2.7517 -0.3697 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4977 2.9465 1.0916 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3856 2.0695 1.9131 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8440 2.2646 1.6726 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4857 1.2061 0.8032 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5201 1.9305 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2388 0.1600 1.5797 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5745 -0.0637 2.7889 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3127 -1.1744 0.8635 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3206 -1.0861 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0144 -1.7392 0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1994 -1.7117 1.4561 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 -2.3146 -0.7479 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8890 -1.5286 -1.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0853 -3.7496 -0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0398 -2.4690 -0.7455 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7120 -3.1366 -1.9223 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4059 -1.0797 -0.7696 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0868 -1.2491 -0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5085 -2.2504 -0.1594 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8153 -0.3956 -1.5752 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5332 -1.3362 -1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2948 -0.2564 -2.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6710 0.0336 -1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7004 1.9129 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2190 3.1230 1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7947 -1.6537 2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8803 -1.6795 0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7484 -3.5582 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4898 1.3883 -2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0507 2.6749 -0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3711 1.1927 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0232 1.5874 -2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 2.6991 -0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5622 2.8671 1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7803 4.0072 1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1448 0.9974 1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2046 2.3713 2.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9716 3.2858 1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4395 2.2700 2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7141 0.7012 0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4894 3.0409 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1925 1.8121 -1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5414 1.6120 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2687 0.5210 1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2002 -0.0885 3.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7633 -1.8744 1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0910 -0.4036 -1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2617 -0.6864 0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6274 -2.1076 -0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1152 -1.7555 -2.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8471 -1.8764 -2.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8402 -0.4511 -1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0358 -3.7602 -1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3620 -4.3237 -1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1106 -4.2892 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6650 -2.9749 0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2037 -2.5285 -2.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 -0.5923 -1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6784 -0.5282 0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 8 9 1 0 0 0 0 7 10 2 0 0 0 0 2 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 14 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 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 10 4 1 0 0 0 0 35 11 1 0 0 0 0 15 13 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 3 39 1 0 0 0 0 5 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 11 44 1 6 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 6 0 0 0 15 48 1 1 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 6 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 1 0 0 0 22 60 1 0 0 0 0 23 61 1 1 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 71 1 1 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 M END > <DATABASE_ID> NP0003755 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])C1=NC(\C([H])=C(/C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[C@]([H])(O[H])C(C(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]3([H])O[C@@]3([H])C2([H])[H])(C([H])([H])[H])C([H])([H])[H])=C([H])S1 > <INCHI_IDENTIFIER> InChI=1S/C26H39NO7S/c1-14-7-6-8-18-20(33-18)10-19(15(2)9-17-13-35-22(12-28)27-17)34-23(30)11-21(29)26(4,5)25(32)16(3)24(14)31/h9,13-14,16,18-21,24,28-29,31H,6-8,10-12H2,1-5H3/b15-9+/t14-,16+,18+,19-,20-,21-,24-/m0/s1 > <INCHI_KEY> FCCNKYGSMOSYPV-OKOHHBBGSA-N > <FORMULA> C26H39NO7S > <MOLECULAR_WEIGHT> 509.66 > <EXACT_MASS> 509.244723774 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 74 > <JCHEM_AVERAGE_POLARIZABILITY> 55.0220200989973 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[(1E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione > <ALOGPS_LOGP> 2.44 > <JCHEM_LOGP> 3.0249090439999984 > <ALOGPS_LOGS> -4.76 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.185907804527954 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.50893972052123 > <JCHEM_PKA_STRONGEST_BASIC> 1.0715029913496912 > <JCHEM_POLAR_SURFACE_AREA> 129.48000000000002 > <JCHEM_REFRACTIVITY> 131.824 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.85e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[(1E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003755 (Epothilone E)RDKit 3D 74 76 0 0 0 0 0 0 0 0999 V2000 4.5994 -0.2876 -1.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7663 0.6545 -0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3037 1.2341 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7028 0.9986 0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4802 2.0508 1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9495 1.2444 1.4261 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4725 -0.3509 1.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2125 -1.6623 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2811 -2.6876 1.0554 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2271 -0.1840 0.6394 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 0.8583 -1.3348 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5558 1.7345 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2727 2.0944 -1.1441 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0001 3.5492 -1.2759 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 2.7517 -0.3697 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4977 2.9465 1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3856 2.0695 1.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8440 2.2646 1.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4857 1.2061 0.8032 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5201 1.9305 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2388 0.1600 1.5797 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5745 -0.0637 2.7889 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3127 -1.1744 0.8635 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3206 -1.0861 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0144 -1.7392 0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1994 -1.7117 1.4561 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 -2.3146 -0.7479 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8890 -1.5286 -1.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0853 -3.7496 -0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0398 -2.4690 -0.7455 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7120 -3.1366 -1.9223 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4059 -1.0797 -0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0868 -1.2491 -0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5085 -2.2504 -0.1594 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8153 -0.3956 -1.5752 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5332 -1.3362 -1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2948 -0.2564 -2.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6710 0.0336 -1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7004 1.9129 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2190 3.1230 1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7947 -1.6537 2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8803 -1.6795 0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7484 -3.5582 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4898 1.3883 -2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0507 2.6749 -0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3711 1.1927 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0232 1.5874 -2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 2.6991 -0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5622 2.8671 1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7803 4.0072 1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1448 0.9974 1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2046 2.3713 2.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9716 3.2858 1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4395 2.2700 2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7141 0.7012 0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4894 3.0409 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1925 1.8121 -1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5414 1.6120 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2687 0.5210 1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2002 -0.0885 3.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7633 -1.8744 1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0910 -0.4036 -1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2617 -0.6864 0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6274 -2.1076 -0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1152 -1.7555 -2.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8471 -1.8764 -2.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8402 -0.4511 -1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0358 -3.7602 -1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3620 -4.3237 -1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1106 -4.2892 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6650 -2.9749 0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2037 -2.5285 -2.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 -0.5923 -1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6784 -0.5282 0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 2 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 23 25 1 0 25 26 2 0 25 27 1 0 27 28 1 6 27 29 1 0 27 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 10 4 1 0 35 11 1 0 15 13 1 0 1 36 1 0 1 37 1 0 1 38 1 0 3 39 1 0 5 40 1 0 8 41 1 0 8 42 1 0 9 43 1 0 11 44 1 6 12 45 1 0 12 46 1 0 13 47 1 6 15 48 1 1 16 49 1 0 16 50 1 0 17 51 1 0 17 52 1 0 18 53 1 0 18 54 1 0 19 55 1 6 20 56 1 0 20 57 1 0 20 58 1 0 21 59 1 1 22 60 1 0 23 61 1 1 24 62 1 0 24 63 1 0 24 64 1 0 28 65 1 0 28 66 1 0 28 67 1 0 29 68 1 0 29 69 1 0 29 70 1 0 30 71 1 1 31 72 1 0 32 73 1 0 32 74 1 0 M END PDB for NP0003755 (Epothilone E)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 4.599 -0.288 -1.658 0.00 0.00 C+0 HETATM 2 C UNK 0 3.766 0.655 -0.867 0.00 0.00 C+0 HETATM 3 C UNK 0 4.304 1.234 0.175 0.00 0.00 C+0 HETATM 4 C UNK 0 5.703 0.999 0.612 0.00 0.00 C+0 HETATM 5 C UNK 0 6.480 2.051 1.021 0.00 0.00 C+0 HETATM 6 S UNK 0 7.949 1.244 1.426 0.00 0.00 S+0 HETATM 7 C UNK 0 7.473 -0.351 1.051 0.00 0.00 C+0 HETATM 8 C UNK 0 8.213 -1.662 1.140 0.00 0.00 C+0 HETATM 9 O UNK 0 7.281 -2.688 1.055 0.00 0.00 O+0 HETATM 10 N UNK 0 6.227 -0.184 0.639 0.00 0.00 N+0 HETATM 11 C UNK 0 2.373 0.858 -1.335 0.00 0.00 C+0 HETATM 12 C UNK 0 1.556 1.734 -0.476 0.00 0.00 C+0 HETATM 13 C UNK 0 0.273 2.094 -1.144 0.00 0.00 C+0 HETATM 14 O UNK 0 0.000 3.549 -1.276 0.00 0.00 O+0 HETATM 15 C UNK 0 -0.713 2.752 -0.370 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.498 2.946 1.092 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.386 2.070 1.913 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.844 2.265 1.673 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.486 1.206 0.803 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.520 1.931 -0.069 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.239 0.160 1.580 0.00 0.00 C+0 HETATM 22 O UNK 0 -3.575 -0.064 2.789 0.00 0.00 O+0 HETATM 23 C UNK 0 -4.313 -1.174 0.864 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.321 -1.086 -0.226 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.014 -1.739 0.515 0.00 0.00 C+0 HETATM 26 O UNK 0 -2.199 -1.712 1.456 0.00 0.00 O+0 HETATM 27 C UNK 0 -2.554 -2.315 -0.748 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.889 -1.529 -1.984 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.085 -3.750 -0.937 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.040 -2.469 -0.746 0.00 0.00 C+0 HETATM 31 O UNK 0 -0.712 -3.137 -1.922 0.00 0.00 O+0 HETATM 32 C UNK 0 -0.406 -1.080 -0.770 0.00 0.00 C+0 HETATM 33 C UNK 0 1.087 -1.249 -0.845 0.00 0.00 C+0 HETATM 34 O UNK 0 1.508 -2.250 -0.159 0.00 0.00 O+0 HETATM 35 O UNK 0 1.815 -0.396 -1.575 0.00 0.00 O+0 HETATM 36 H UNK 0 4.533 -1.336 -1.306 0.00 0.00 H+0 HETATM 37 H UNK 0 4.295 -0.256 -2.740 0.00 0.00 H+0 HETATM 38 H UNK 0 5.671 0.034 -1.662 0.00 0.00 H+0 HETATM 39 H UNK 0 3.700 1.913 0.742 0.00 0.00 H+0 HETATM 40 H UNK 0 6.219 3.123 1.071 0.00 0.00 H+0 HETATM 41 H UNK 0 8.795 -1.654 2.071 0.00 0.00 H+0 HETATM 42 H UNK 0 8.880 -1.680 0.229 0.00 0.00 H+0 HETATM 43 H UNK 0 7.748 -3.558 1.263 0.00 0.00 H+0 HETATM 44 H UNK 0 2.490 1.388 -2.334 0.00 0.00 H+0 HETATM 45 H UNK 0 2.051 2.675 -0.166 0.00 0.00 H+0 HETATM 46 H UNK 0 1.371 1.193 0.498 0.00 0.00 H+0 HETATM 47 H UNK 0 0.023 1.587 -2.091 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.785 2.699 -0.659 0.00 0.00 H+0 HETATM 49 H UNK 0 0.562 2.867 1.401 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.780 4.007 1.315 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.145 0.997 1.879 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.205 2.371 2.996 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.972 3.286 1.220 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.439 2.270 2.634 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.714 0.701 0.227 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.489 3.041 0.111 0.00 0.00 H+0 HETATM 57 H UNK 0 -4.192 1.812 -1.118 0.00 0.00 H+0 HETATM 58 H UNK 0 -5.541 1.612 0.147 0.00 0.00 H+0 HETATM 59 H UNK 0 -5.269 0.521 1.750 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.200 -0.089 3.558 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.763 -1.874 1.636 0.00 0.00 H+0 HETATM 62 H UNK 0 -5.091 -0.404 -1.046 0.00 0.00 H+0 HETATM 63 H UNK 0 -6.262 -0.686 0.251 0.00 0.00 H+0 HETATM 64 H UNK 0 -5.627 -2.108 -0.602 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.115 -1.756 -2.779 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.847 -1.876 -2.464 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.840 -0.451 -1.842 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.036 -3.760 -1.484 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.362 -4.324 -1.571 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.111 -4.289 0.037 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.665 -2.975 0.163 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.204 -2.529 -2.511 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.819 -0.592 -1.665 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.678 -0.528 0.142 0.00 0.00 H+0 CONECT 1 2 36 37 38 CONECT 2 1 3 11 CONECT 3 2 4 39 CONECT 4 3 5 10 CONECT 5 4 6 40 CONECT 6 5 7 CONECT 7 6 8 10 CONECT 8 7 9 41 42 CONECT 9 8 43 CONECT 10 7 4 CONECT 11 2 12 35 44 CONECT 12 11 13 45 46 CONECT 13 12 14 15 47 CONECT 14 13 15 CONECT 15 14 16 13 48 CONECT 16 15 17 49 50 CONECT 17 16 18 51 52 CONECT 18 17 19 53 54 CONECT 19 18 20 21 55 CONECT 20 19 56 57 58 CONECT 21 19 22 23 59 CONECT 22 21 60 CONECT 23 21 24 25 61 CONECT 24 23 62 63 64 CONECT 25 23 26 27 CONECT 26 25 CONECT 27 25 28 29 30 CONECT 28 27 65 66 67 CONECT 29 27 68 69 70 CONECT 30 27 31 32 71 CONECT 31 30 72 CONECT 32 30 33 73 74 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 11 CONECT 36 1 CONECT 37 1 CONECT 38 1 CONECT 39 3 CONECT 40 5 CONECT 41 8 CONECT 42 8 CONECT 43 9 CONECT 44 11 CONECT 45 12 CONECT 46 12 CONECT 47 13 CONECT 48 15 CONECT 49 16 CONECT 50 16 CONECT 51 17 CONECT 52 17 CONECT 53 18 CONECT 54 18 CONECT 55 19 CONECT 56 20 CONECT 57 20 CONECT 58 20 CONECT 59 21 CONECT 60 22 CONECT 61 23 CONECT 62 24 CONECT 63 24 CONECT 64 24 CONECT 65 28 CONECT 66 28 CONECT 67 28 CONECT 68 29 CONECT 69 29 CONECT 70 29 CONECT 71 30 CONECT 72 31 CONECT 73 32 CONECT 74 32 MASTER 0 0 0 0 0 0 0 0 74 0 152 0 END SMILES for NP0003755 (Epothilone E)[H]OC([H])([H])C1=NC(\C([H])=C(/C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[C@]([H])(O[H])C(C(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]3([H])O[C@@]3([H])C2([H])[H])(C([H])([H])[H])C([H])([H])[H])=C([H])S1 INCHI for NP0003755 (Epothilone E)InChI=1S/C26H39NO7S/c1-14-7-6-8-18-20(33-18)10-19(15(2)9-17-13-35-22(12-28)27-17)34-23(30)11-21(29)26(4,5)25(32)16(3)24(14)31/h9,13-14,16,18-21,24,28-29,31H,6-8,10-12H2,1-5H3/b15-9+/t14-,16+,18+,19-,20-,21-,24-/m0/s1 3D Structure for NP0003755 (Epothilone E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C26H39NO7S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 509.6600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 509.24472 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[(1E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[(1E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H]1CCC[C@H]2O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(\C)=C\C1=CSC(CO)=N1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C26H39NO7S/c1-14-7-6-8-18-20(33-18)10-19(15(2)9-17-13-35-22(12-28)27-17)34-23(30)11-21(29)26(4,5)25(32)16(3)24(14)31/h9,13-14,16,18-21,24,28-29,31H,6-8,10-12H2,1-5H3/b15-9+/t14-,16+,18+,19-,20-,21-,24-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | FCCNKYGSMOSYPV-OKOHHBBGSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species Where Detected |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA000105 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 7982100 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 9806341 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|