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Showing NP-Card for Epothilone B10 (NP0003741)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:54:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:47:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003741 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Epothilone B10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Epothilone B10 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)-3-[1-(2-ethyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]Heptadecane-5,9-dione. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003741 (Epothilone B10)Mrv1652307012117483D 79 81 0 0 0 0 999 V2000 9.7692 -0.1145 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9201 1.1037 -0.0534 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5649 0.6258 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5173 0.3734 0.2674 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4042 -0.0325 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2094 -0.3365 0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9990 0.0329 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7350 0.8055 -1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7857 -0.2653 1.0862 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7475 -1.0319 0.3409 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0554 -2.4387 0.0236 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2860 -2.8248 -1.2140 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1521 -3.4793 0.1050 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7048 -4.9030 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1795 -3.3852 0.7393 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3460 -3.3795 -0.2312 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8496 -2.0186 -0.5823 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2002 -1.7074 0.0682 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3478 -1.9315 -0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2051 -0.3848 0.7615 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3746 -0.2608 1.4819 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9938 0.8021 -0.1113 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3541 1.2648 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4567 1.9203 0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6374 1.8892 1.9306 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7153 3.0749 0.1655 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8544 4.2896 1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2419 3.4941 -1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2126 2.7945 0.0566 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4917 3.9884 0.0579 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8635 1.9664 1.2776 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5948 1.9072 1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1373 3.0721 1.5047 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.8336 1.8027 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3851 -0.1777 -1.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9820 0.2827 -2.0560 S 0 0 0 0 0 0 0 0 0 0 0 0 9.5306 -0.5291 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5641 -0.8812 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8555 0.1348 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8379 1.7315 0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3985 1.6619 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3324 -0.9030 1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8897 1.5330 -0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5651 1.4341 -1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3234 0.1100 -1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1842 -0.9954 1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1704 -1.0128 0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4871 -0.4259 -0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1491 -2.6457 -0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3188 -5.3352 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7971 -4.9336 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2807 -5.5602 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3295 -4.3266 1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2967 -2.5908 1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 -3.9945 -1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2211 -3.9360 0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1938 -1.1880 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0770 -2.0342 -1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2980 -2.4853 0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5192 -1.1548 -1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1068 -2.8676 -1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2710 -2.2196 -0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3665 -0.4182 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0711 -0.8979 1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3234 0.5999 -0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4227 1.2329 -1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1870 0.6647 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5753 2.3194 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8354 3.9316 2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8209 4.8276 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9819 4.9751 0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4305 4.0676 -1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0833 4.2201 -1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4938 2.6542 -1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0779 2.2237 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0880 4.1645 -0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3692 1.0177 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3908 2.4932 2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5518 -0.5112 -2.2827 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 4 5 1 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 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 6 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 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 1 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 5 35 2 0 0 0 0 35 36 1 0 0 0 0 36 3 1 0 0 0 0 34 9 1 0 0 0 0 13 11 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 6 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 1 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 6 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 59 1 1 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 63 1 1 0 0 0 21 64 1 0 0 0 0 22 65 1 6 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 6 0 0 0 30 76 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 35 79 1 0 0 0 0 M END 3D MOL for NP0003741 (Epothilone B10)RDKit 3D 79 81 0 0 0 0 0 0 0 0999 V2000 9.7692 -0.1145 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9201 1.1037 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5649 0.6258 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5173 0.3734 0.2674 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4042 -0.0325 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2094 -0.3365 0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9990 0.0329 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7350 0.8055 -1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7857 -0.2653 1.0862 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7475 -1.0319 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0554 -2.4387 0.0236 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2860 -2.8248 -1.2140 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1521 -3.4793 0.1050 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7048 -4.9030 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1795 -3.3852 0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3460 -3.3795 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8496 -2.0186 -0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2002 -1.7074 0.0682 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3478 -1.9315 -0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2051 -0.3848 0.7615 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3746 -0.2608 1.4819 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9938 0.8021 -0.1113 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3541 1.2648 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4567 1.9203 0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6374 1.8892 1.9306 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7153 3.0749 0.1655 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8544 4.2896 1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2419 3.4941 -1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2126 2.7945 0.0566 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4917 3.9884 0.0579 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8635 1.9664 1.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5948 1.9072 1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1373 3.0721 1.5047 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.8336 1.8027 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3851 -0.1777 -1.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9820 0.2827 -2.0560 S 0 0 0 0 0 0 0 0 0 0 0 0 9.5306 -0.5291 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5641 -0.8812 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8555 0.1348 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8379 1.7315 0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3985 1.6619 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3324 -0.9030 1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8897 1.5330 -0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5651 1.4341 -1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3234 0.1100 -1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1842 -0.9954 1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1704 -1.0128 0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4871 -0.4259 -0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1491 -2.6457 -0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3188 -5.3352 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7971 -4.9336 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2807 -5.5602 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3295 -4.3266 1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2967 -2.5908 1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 -3.9945 -1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2211 -3.9360 0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1938 -1.1880 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0770 -2.0342 -1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2980 -2.4853 0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5192 -1.1548 -1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1068 -2.8676 -1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2710 -2.2196 -0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3665 -0.4182 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0711 -0.8979 1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3234 0.5999 -0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4227 1.2329 -1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1870 0.6647 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5753 2.3194 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8354 3.9316 2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8209 4.8276 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9819 4.9751 0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4305 4.0676 -1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0833 4.2201 -1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4938 2.6542 -1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0779 2.2237 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0880 4.1645 -0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3692 1.0177 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3908 2.4932 2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5518 -0.5112 -2.2827 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 4 5 1 0 5 6 1 0 6 7 2 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 6 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 2 0 24 26 1 0 26 27 1 1 26 28 1 0 26 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 5 35 2 0 35 36 1 0 36 3 1 0 34 9 1 0 13 11 1 0 1 37 1 0 1 38 1 0 1 39 1 0 2 40 1 0 2 41 1 0 6 42 1 0 8 43 1 0 8 44 1 0 8 45 1 0 9 46 1 1 10 47 1 0 10 48 1 0 11 49 1 6 14 50 1 0 14 51 1 0 14 52 1 0 15 53 1 0 15 54 1 0 16 55 1 0 16 56 1 0 17 57 1 0 17 58 1 0 18 59 1 1 19 60 1 0 19 61 1 0 19 62 1 0 20 63 1 1 21 64 1 0 22 65 1 6 23 66 1 0 23 67 1 0 23 68 1 0 27 69 1 0 27 70 1 0 27 71 1 0 28 72 1 0 28 73 1 0 28 74 1 0 29 75 1 6 30 76 1 0 31 77 1 0 31 78 1 0 35 79 1 0 M END 3D SDF for NP0003741 (Epothilone B10)Mrv1652307012117483D 79 81 0 0 0 0 999 V2000 9.7692 -0.1145 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9201 1.1037 -0.0534 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5649 0.6258 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5173 0.3734 0.2674 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4042 -0.0325 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2094 -0.3365 0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9990 0.0329 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7350 0.8055 -1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7857 -0.2653 1.0862 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7475 -1.0319 0.3409 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0554 -2.4387 0.0236 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2860 -2.8248 -1.2140 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1521 -3.4793 0.1050 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7048 -4.9030 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1795 -3.3852 0.7393 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3460 -3.3795 -0.2312 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8496 -2.0186 -0.5823 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2002 -1.7074 0.0682 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3478 -1.9315 -0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2051 -0.3848 0.7615 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3746 -0.2608 1.4819 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9938 0.8021 -0.1113 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3541 1.2648 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4567 1.9203 0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6374 1.8892 1.9306 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7153 3.0749 0.1655 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8544 4.2896 1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2419 3.4941 -1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2126 2.7945 0.0566 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4917 3.9884 0.0579 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8635 1.9664 1.2776 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5948 1.9072 1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1373 3.0721 1.5047 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.8336 1.8027 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3851 -0.1777 -1.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9820 0.2827 -2.0560 S 0 0 0 0 0 0 0 0 0 0 0 0 9.5306 -0.5291 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5641 -0.8812 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8555 0.1348 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8379 1.7315 0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3985 1.6619 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3324 -0.9030 1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8897 1.5330 -0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5651 1.4341 -1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3234 0.1100 -1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1842 -0.9954 1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1704 -1.0128 0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4871 -0.4259 -0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1491 -2.6457 -0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3188 -5.3352 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7971 -4.9336 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2807 -5.5602 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3295 -4.3266 1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2967 -2.5908 1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 -3.9945 -1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2211 -3.9360 0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1938 -1.1880 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0770 -2.0342 -1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2980 -2.4853 0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5192 -1.1548 -1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1068 -2.8676 -1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2710 -2.2196 -0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3665 -0.4182 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0711 -0.8979 1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3234 0.5999 -0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4227 1.2329 -1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1870 0.6647 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5753 2.3194 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8354 3.9316 2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8209 4.8276 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9819 4.9751 0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4305 4.0676 -1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0833 4.2201 -1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4938 2.6542 -1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0779 2.2237 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0880 4.1645 -0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3692 1.0177 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3908 2.4932 2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5518 -0.5112 -2.2827 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 4 5 1 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 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 6 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 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 1 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 5 35 2 0 0 0 0 35 36 1 0 0 0 0 36 3 1 0 0 0 0 34 9 1 0 0 0 0 13 11 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 6 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 1 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 6 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 59 1 1 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 63 1 1 0 0 0 21 64 1 0 0 0 0 22 65 1 6 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 6 0 0 0 30 76 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 35 79 1 0 0 0 0 M END > <DATABASE_ID> NP0003741 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])C(=O)O[C@]([H])(C(=C(/[H])C2=C([H])SC(=N2)C([H])([H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[C@]2([H])O[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C(=O)C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C28H43NO6S/c1-8-23-29-19(15-36-23)12-17(3)20-13-22-28(7,35-22)11-9-10-16(2)25(32)18(4)26(33)27(5,6)21(30)14-24(31)34-20/h12,15-16,18,20-22,25,30,32H,8-11,13-14H2,1-7H3/b17-12+/t16-,18+,20-,21-,22-,25-,28+/m0/s1 > <INCHI_KEY> FBHLXXMDOGRQOQ-GPTRSRDWSA-N > <FORMULA> C28H43NO6S > <MOLECULAR_WEIGHT> 521.71 > <EXACT_MASS> 521.281109283 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 79 > <JCHEM_AVERAGE_POLARIZABILITY> 58.57852574650989 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,3S,7S,10R,11S,12S,16R)-3-[(1E)-1-(2-ethyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione > <ALOGPS_LOGP> 4.24 > <JCHEM_LOGP> 4.8232696053333335 > <ALOGPS_LOGS> -5.27 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.727575327379437 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.08692885577204 > <JCHEM_PKA_STRONGEST_BASIC> 2.6166235913384397 > <JCHEM_POLAR_SURFACE_AREA> 109.25000000000001 > <JCHEM_REFRACTIVITY> 139.38689999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.80e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,3S,7S,10R,11S,12S,16R)-3-[(1E)-1-(2-ethyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003741 (Epothilone B10)RDKit 3D 79 81 0 0 0 0 0 0 0 0999 V2000 9.7692 -0.1145 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9201 1.1037 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5649 0.6258 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5173 0.3734 0.2674 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4042 -0.0325 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2094 -0.3365 0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9990 0.0329 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7350 0.8055 -1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7857 -0.2653 1.0862 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7475 -1.0319 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0554 -2.4387 0.0236 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2860 -2.8248 -1.2140 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1521 -3.4793 0.1050 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7048 -4.9030 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1795 -3.3852 0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3460 -3.3795 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8496 -2.0186 -0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2002 -1.7074 0.0682 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3478 -1.9315 -0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2051 -0.3848 0.7615 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3746 -0.2608 1.4819 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9938 0.8021 -0.1113 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3541 1.2648 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4567 1.9203 0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6374 1.8892 1.9306 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7153 3.0749 0.1655 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8544 4.2896 1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2419 3.4941 -1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2126 2.7945 0.0566 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4917 3.9884 0.0579 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8635 1.9664 1.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5948 1.9072 1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1373 3.0721 1.5047 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.8336 1.8027 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3851 -0.1777 -1.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9820 0.2827 -2.0560 S 0 0 0 0 0 0 0 0 0 0 0 0 9.5306 -0.5291 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5641 -0.8812 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8555 0.1348 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8379 1.7315 0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3985 1.6619 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3324 -0.9030 1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8897 1.5330 -0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5651 1.4341 -1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3234 0.1100 -1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1842 -0.9954 1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1704 -1.0128 0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4871 -0.4259 -0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1491 -2.6457 -0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3188 -5.3352 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7971 -4.9336 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2807 -5.5602 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3295 -4.3266 1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2967 -2.5908 1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 -3.9945 -1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2211 -3.9360 0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1938 -1.1880 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0770 -2.0342 -1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2980 -2.4853 0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5192 -1.1548 -1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1068 -2.8676 -1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2710 -2.2196 -0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3665 -0.4182 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0711 -0.8979 1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3234 0.5999 -0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4227 1.2329 -1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1870 0.6647 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5753 2.3194 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8354 3.9316 2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8209 4.8276 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9819 4.9751 0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4305 4.0676 -1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0833 4.2201 -1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4938 2.6542 -1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0779 2.2237 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0880 4.1645 -0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3692 1.0177 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3908 2.4932 2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5518 -0.5112 -2.2827 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 4 5 1 0 5 6 1 0 6 7 2 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 6 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 2 0 24 26 1 0 26 27 1 1 26 28 1 0 26 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 5 35 2 0 35 36 1 0 36 3 1 0 34 9 1 0 13 11 1 0 1 37 1 0 1 38 1 0 1 39 1 0 2 40 1 0 2 41 1 0 6 42 1 0 8 43 1 0 8 44 1 0 8 45 1 0 9 46 1 1 10 47 1 0 10 48 1 0 11 49 1 6 14 50 1 0 14 51 1 0 14 52 1 0 15 53 1 0 15 54 1 0 16 55 1 0 16 56 1 0 17 57 1 0 17 58 1 0 18 59 1 1 19 60 1 0 19 61 1 0 19 62 1 0 20 63 1 1 21 64 1 0 22 65 1 6 23 66 1 0 23 67 1 0 23 68 1 0 27 69 1 0 27 70 1 0 27 71 1 0 28 72 1 0 28 73 1 0 28 74 1 0 29 75 1 6 30 76 1 0 31 77 1 0 31 78 1 0 35 79 1 0 M END PDB for NP0003741 (Epothilone B10)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 9.769 -0.115 0.228 0.00 0.00 C+0 HETATM 2 C UNK 0 8.920 1.104 -0.053 0.00 0.00 C+0 HETATM 3 C UNK 0 7.565 0.626 -0.494 0.00 0.00 C+0 HETATM 4 N UNK 0 6.517 0.373 0.267 0.00 0.00 N+0 HETATM 5 C UNK 0 5.404 -0.033 -0.279 0.00 0.00 C+0 HETATM 6 C UNK 0 4.209 -0.337 0.554 0.00 0.00 C+0 HETATM 7 C UNK 0 2.999 0.033 0.243 0.00 0.00 C+0 HETATM 8 C UNK 0 2.735 0.806 -1.002 0.00 0.00 C+0 HETATM 9 C UNK 0 1.786 -0.265 1.086 0.00 0.00 C+0 HETATM 10 C UNK 0 0.748 -1.032 0.341 0.00 0.00 C+0 HETATM 11 C UNK 0 1.055 -2.439 0.024 0.00 0.00 C+0 HETATM 12 O UNK 0 0.286 -2.825 -1.214 0.00 0.00 O+0 HETATM 13 C UNK 0 0.152 -3.479 0.105 0.00 0.00 C+0 HETATM 14 C UNK 0 0.705 -4.903 -0.074 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.180 -3.385 0.739 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.346 -3.380 -0.231 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.850 -2.019 -0.582 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.200 -1.707 0.068 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.348 -1.932 -0.860 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.205 -0.385 0.762 0.00 0.00 C+0 HETATM 21 O UNK 0 -5.375 -0.261 1.482 0.00 0.00 O+0 HETATM 22 C UNK 0 -3.994 0.802 -0.111 0.00 0.00 C+0 HETATM 23 C UNK 0 -5.354 1.265 -0.621 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.457 1.920 0.714 0.00 0.00 C+0 HETATM 25 O UNK 0 -3.637 1.889 1.931 0.00 0.00 O+0 HETATM 26 C UNK 0 -2.715 3.075 0.166 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.854 4.290 1.061 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.242 3.494 -1.201 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.213 2.795 0.057 0.00 0.00 C+0 HETATM 30 O UNK 0 -0.492 3.988 0.058 0.00 0.00 O+0 HETATM 31 C UNK 0 -0.864 1.966 1.278 0.00 0.00 C+0 HETATM 32 C UNK 0 0.595 1.907 1.543 0.00 0.00 C+0 HETATM 33 O UNK 0 1.137 3.072 1.505 0.00 0.00 O+0 HETATM 34 O UNK 0 1.356 0.834 1.803 0.00 0.00 O+0 HETATM 35 C UNK 0 5.385 -0.178 -1.639 0.00 0.00 C+0 HETATM 36 S UNK 0 6.982 0.283 -2.056 0.00 0.00 S+0 HETATM 37 H UNK 0 9.531 -0.529 1.231 0.00 0.00 H+0 HETATM 38 H UNK 0 9.564 -0.881 -0.526 0.00 0.00 H+0 HETATM 39 H UNK 0 10.855 0.135 0.210 0.00 0.00 H+0 HETATM 40 H UNK 0 8.838 1.732 0.858 0.00 0.00 H+0 HETATM 41 H UNK 0 9.399 1.662 -0.887 0.00 0.00 H+0 HETATM 42 H UNK 0 4.332 -0.903 1.489 0.00 0.00 H+0 HETATM 43 H UNK 0 1.890 1.533 -0.795 0.00 0.00 H+0 HETATM 44 H UNK 0 3.565 1.434 -1.323 0.00 0.00 H+0 HETATM 45 H UNK 0 2.323 0.110 -1.744 0.00 0.00 H+0 HETATM 46 H UNK 0 2.184 -0.995 1.860 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.170 -1.013 0.959 0.00 0.00 H+0 HETATM 48 H UNK 0 0.487 -0.426 -0.577 0.00 0.00 H+0 HETATM 49 H UNK 0 2.149 -2.646 -0.119 0.00 0.00 H+0 HETATM 50 H UNK 0 0.319 -5.335 -1.032 0.00 0.00 H+0 HETATM 51 H UNK 0 1.797 -4.934 0.005 0.00 0.00 H+0 HETATM 52 H UNK 0 0.281 -5.560 0.728 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.329 -4.327 1.354 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.297 -2.591 1.517 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.046 -3.994 -1.109 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.221 -3.936 0.213 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.194 -1.188 -0.315 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.077 -2.034 -1.689 0.00 0.00 H+0 HETATM 59 H UNK 0 -4.298 -2.485 0.883 0.00 0.00 H+0 HETATM 60 H UNK 0 -5.519 -1.155 -1.602 0.00 0.00 H+0 HETATM 61 H UNK 0 -5.107 -2.868 -1.445 0.00 0.00 H+0 HETATM 62 H UNK 0 -6.271 -2.220 -0.279 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.366 -0.418 1.516 0.00 0.00 H+0 HETATM 64 H UNK 0 -6.071 -0.898 1.261 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.323 0.600 -0.979 0.00 0.00 H+0 HETATM 66 H UNK 0 -5.423 1.233 -1.726 0.00 0.00 H+0 HETATM 67 H UNK 0 -6.187 0.665 -0.191 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.575 2.319 -0.342 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.835 3.932 2.108 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.821 4.828 0.864 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.982 4.975 0.934 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.430 4.068 -1.695 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.083 4.220 -1.063 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.494 2.654 -1.850 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.078 2.224 -0.879 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.088 4.165 -0.844 0.00 0.00 H+0 HETATM 77 H UNK 0 -1.369 1.018 1.171 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.391 2.493 2.131 0.00 0.00 H+0 HETATM 79 H UNK 0 4.552 -0.511 -2.283 0.00 0.00 H+0 CONECT 1 2 37 38 39 CONECT 2 1 3 40 41 CONECT 3 2 4 36 CONECT 4 3 5 CONECT 5 4 6 35 CONECT 6 5 7 42 CONECT 7 6 8 9 CONECT 8 7 43 44 45 CONECT 9 7 10 34 46 CONECT 10 9 11 47 48 CONECT 11 10 12 13 49 CONECT 12 11 13 CONECT 13 12 14 15 11 CONECT 14 13 50 51 52 CONECT 15 13 16 53 54 CONECT 16 15 17 55 56 CONECT 17 16 18 57 58 CONECT 18 17 19 20 59 CONECT 19 18 60 61 62 CONECT 20 18 21 22 63 CONECT 21 20 64 CONECT 22 20 23 24 65 CONECT 23 22 66 67 68 CONECT 24 22 25 26 CONECT 25 24 CONECT 26 24 27 28 29 CONECT 27 26 69 70 71 CONECT 28 26 72 73 74 CONECT 29 26 30 31 75 CONECT 30 29 76 CONECT 31 29 32 77 78 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 9 CONECT 35 5 36 79 CONECT 36 35 3 CONECT 37 1 CONECT 38 1 CONECT 39 1 CONECT 40 2 CONECT 41 2 CONECT 42 6 CONECT 43 8 CONECT 44 8 CONECT 45 8 CONECT 46 9 CONECT 47 10 CONECT 48 10 CONECT 49 11 CONECT 50 14 CONECT 51 14 CONECT 52 14 CONECT 53 15 CONECT 54 15 CONECT 55 16 CONECT 56 16 CONECT 57 17 CONECT 58 17 CONECT 59 18 CONECT 60 19 CONECT 61 19 CONECT 62 19 CONECT 63 20 CONECT 64 21 CONECT 65 22 CONECT 66 23 CONECT 67 23 CONECT 68 23 CONECT 69 27 CONECT 70 27 CONECT 71 27 CONECT 72 28 CONECT 73 28 CONECT 74 28 CONECT 75 29 CONECT 76 30 CONECT 77 31 CONECT 78 31 CONECT 79 35 MASTER 0 0 0 0 0 0 0 0 79 0 162 0 END SMILES for NP0003741 (Epothilone B10)[H]O[C@@]1([H])C([H])([H])C(=O)O[C@]([H])(C(=C(/[H])C2=C([H])SC(=N2)C([H])([H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[C@]2([H])O[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C(=O)C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0003741 (Epothilone B10)InChI=1S/C28H43NO6S/c1-8-23-29-19(15-36-23)12-17(3)20-13-22-28(7,35-22)11-9-10-16(2)25(32)18(4)26(33)27(5,6)21(30)14-24(31)34-20/h12,15-16,18,20-22,25,30,32H,8-11,13-14H2,1-7H3/b17-12+/t16-,18+,20-,21-,22-,25-,28+/m0/s1 3D Structure for NP0003741 (Epothilone B10) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C28H43NO6S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 521.7100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 521.28111 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,3S,7S,10R,11S,12S,16R)-3-[(1E)-1-(2-ethyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,3S,7S,10R,11S,12S,16R)-3-[(1E)-1-(2-ethyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC1=NC(\C=C(/C)[C@@H]2C[C@@H]3O[C@]3(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)=CS1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C28H43NO6S/c1-8-23-29-19(15-36-23)12-17(3)20-13-22-28(7,35-22)11-9-10-16(2)25(32)18(4)26(33)27(5,6)21(30)14-24(31)34-20/h12,15-16,18,20-22,25,30,32H,8-11,13-14H2,1-7H3/b17-12+/t16-,18+,20-,21-,22-,25-,28+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | FBHLXXMDOGRQOQ-GPTRSRDWSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA007104 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8047086 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 9871396 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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