Showing NP-Card for Rhizoxin D3 (NP0006543)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 03:31:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:55:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0006543 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Rhizoxin D3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Rhizoxin D3 is found in Burkholderia. It was first documented in 2006 (PMID: 16939276). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0006543 (Rhizoxin D3)Mrv1652307012119063D 90 91 0 0 0 0 999 V2000 -3.1419 3.2225 -1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5803 1.8915 -1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9068 1.8344 -1.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6040 0.7163 -2.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3134 -0.1169 -1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5605 -0.1205 -0.2631 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9070 -0.8536 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6457 -0.6117 0.7575 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6482 0.3502 0.9404 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2139 -2.0170 0.7303 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5066 -2.4677 2.0034 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0607 -1.9100 3.2519 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4840 -2.2796 3.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1227 -1.8473 4.4799 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2194 -3.0852 2.6118 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0551 -2.0486 1.7598 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1978 -1.9515 2.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5543 -0.8086 3.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5708 0.3741 2.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4905 1.4886 3.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6504 0.6277 0.9949 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9864 0.2167 -0.1549 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3738 0.8009 -0.3071 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4076 2.3014 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2770 0.0842 -1.2403 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8559 0.0161 -2.5636 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6781 0.5491 -1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1144 1.9031 -1.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6253 -0.3132 -0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0223 0.0958 -0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9433 -0.7739 -0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3836 -0.4600 -0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9389 0.8614 -0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2288 -1.3976 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6679 -1.2142 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6147 -2.1724 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7737 -1.6246 -0.0754 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6555 -0.3850 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7524 0.5523 0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3409 -0.1191 0.4200 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8638 0.0072 -1.2889 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5627 0.9482 -2.0944 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7113 1.6728 -3.0079 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0796 3.4287 -1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4362 3.2980 -0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6866 4.0557 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4340 2.8211 -1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6740 0.5300 -3.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7673 -0.9530 -2.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8601 0.9400 0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8065 -1.9301 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6826 -0.4518 -0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2455 -0.6725 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2195 -0.5169 1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1225 1.2155 1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5529 -2.2858 -0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1064 -2.6632 0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6263 -3.5694 2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5077 -2.3310 4.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9962 -0.8162 3.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2038 -2.9231 2.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6352 -2.8816 1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0240 -1.1740 1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0892 -2.7791 3.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9136 -0.7887 4.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 -0.8716 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8549 0.6002 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3698 2.7381 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1834 2.7295 -1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3244 2.6690 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2815 -1.0022 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 0.7958 -3.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6050 2.4727 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3443 2.4395 -2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9451 1.7493 -2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3590 -1.3253 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3449 1.0749 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6047 -1.7626 -0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1166 1.4059 0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9413 0.7449 -1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2995 1.4509 -1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8163 -2.3658 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3968 -3.1616 -0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1647 0.3203 1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3681 1.5802 0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5864 0.4432 -0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6109 -0.8153 -1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2323 -0.6181 -2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0781 0.2745 -2.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2726 2.3016 -3.5309 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 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 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 2 0 0 0 0 13 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 22 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 2 1 0 0 0 0 40 35 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 3 47 1 0 0 0 0 4 48 1 0 0 0 0 5 49 1 0 0 0 0 6 50 1 1 0 0 0 7 51 1 0 0 0 0 7 52 1 0 0 0 0 7 53 1 0 0 0 0 8 54 1 1 0 0 0 9 55 1 0 0 0 0 10 56 1 0 0 0 0 10 57 1 0 0 0 0 11 58 1 1 0 0 0 12 59 1 0 0 0 0 12 60 1 0 0 0 0 15 61 1 0 0 0 0 16 62 1 0 0 0 0 16 63 1 0 0 0 0 17 64 1 0 0 0 0 18 65 1 0 0 0 0 22 66 1 1 0 0 0 23 67 1 1 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 25 71 1 1 0 0 0 26 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 29 76 1 0 0 0 0 30 77 1 0 0 0 0 31 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 34 82 1 0 0 0 0 36 83 1 0 0 0 0 39 84 1 0 0 0 0 39 85 1 0 0 0 0 39 86 1 0 0 0 0 41 87 1 0 0 0 0 41 88 1 0 0 0 0 42 89 1 6 0 0 0 43 90 1 0 0 0 0 M END 3D MOL for NP0006543 (Rhizoxin D3)RDKit 3D 90 91 0 0 0 0 0 0 0 0999 V2000 -3.1419 3.2225 -1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5803 1.8915 -1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9068 1.8344 -1.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6040 0.7163 -2.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3134 -0.1169 -1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5605 -0.1205 -0.2631 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9070 -0.8536 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6457 -0.6117 0.7575 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6482 0.3502 0.9404 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2139 -2.0170 0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5066 -2.4677 2.0034 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0607 -1.9100 3.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4840 -2.2796 3.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1227 -1.8473 4.4799 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2194 -3.0852 2.6118 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0551 -2.0486 1.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1978 -1.9515 2.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5543 -0.8086 3.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5708 0.3741 2.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4905 1.4886 3.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6504 0.6277 0.9949 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9864 0.2167 -0.1549 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3738 0.8009 -0.3071 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4076 2.3014 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2770 0.0842 -1.2403 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8559 0.0161 -2.5636 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6781 0.5491 -1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1144 1.9031 -1.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6253 -0.3132 -0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0223 0.0958 -0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9433 -0.7739 -0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3836 -0.4600 -0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9389 0.8614 -0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2288 -1.3976 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6679 -1.2142 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6147 -2.1724 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7737 -1.6246 -0.0754 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6555 -0.3850 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7524 0.5523 0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3409 -0.1191 0.4200 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8638 0.0072 -1.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5627 0.9482 -2.0944 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7113 1.6728 -3.0079 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0796 3.4287 -1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4362 3.2980 -0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6866 4.0557 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4340 2.8211 -1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6740 0.5300 -3.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7673 -0.9530 -2.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8601 0.9400 0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8065 -1.9301 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6826 -0.4518 -0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2455 -0.6725 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2195 -0.5169 1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1225 1.2155 1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5529 -2.2858 -0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1064 -2.6632 0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6263 -3.5694 2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5077 -2.3310 4.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9962 -0.8162 3.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2038 -2.9231 2.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6352 -2.8816 1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0240 -1.1740 1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0892 -2.7791 3.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9136 -0.7887 4.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 -0.8716 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8549 0.6002 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3698 2.7381 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1834 2.7295 -1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3244 2.6690 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2815 -1.0022 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 0.7958 -3.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6050 2.4727 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3443 2.4395 -2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9451 1.7493 -2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3590 -1.3253 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3449 1.0749 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6047 -1.7626 -0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1166 1.4059 0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9413 0.7449 -1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2995 1.4509 -1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8163 -2.3658 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3968 -3.1616 -0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1647 0.3203 1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3681 1.5802 0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5864 0.4432 -0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6109 -0.8153 -1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2323 -0.6181 -2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0781 0.2745 -2.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2726 2.3016 -3.5309 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 6 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 11 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 32 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 1 0 38 39 1 0 38 40 2 0 22 41 1 0 41 42 1 0 42 43 1 0 42 2 1 0 40 35 1 0 1 44 1 0 1 45 1 0 1 46 1 0 3 47 1 0 4 48 1 0 5 49 1 0 6 50 1 1 7 51 1 0 7 52 1 0 7 53 1 0 8 54 1 1 9 55 1 0 10 56 1 0 10 57 1 0 11 58 1 1 12 59 1 0 12 60 1 0 15 61 1 0 16 62 1 0 16 63 1 0 17 64 1 0 18 65 1 0 22 66 1 1 23 67 1 1 24 68 1 0 24 69 1 0 24 70 1 0 25 71 1 1 26 72 1 0 28 73 1 0 28 74 1 0 28 75 1 0 29 76 1 0 30 77 1 0 31 78 1 0 33 79 1 0 33 80 1 0 33 81 1 0 34 82 1 0 36 83 1 0 39 84 1 0 39 85 1 0 39 86 1 0 41 87 1 0 41 88 1 0 42 89 1 6 43 90 1 0 M END 3D SDF for NP0006543 (Rhizoxin D3)Mrv1652307012119063D 90 91 0 0 0 0 999 V2000 -3.1419 3.2225 -1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5803 1.8915 -1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9068 1.8344 -1.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6040 0.7163 -2.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3134 -0.1169 -1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5605 -0.1205 -0.2631 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9070 -0.8536 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6457 -0.6117 0.7575 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6482 0.3502 0.9404 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2139 -2.0170 0.7303 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5066 -2.4677 2.0034 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0607 -1.9100 3.2519 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4840 -2.2796 3.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1227 -1.8473 4.4799 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2194 -3.0852 2.6118 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0551 -2.0486 1.7598 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1978 -1.9515 2.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5543 -0.8086 3.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5708 0.3741 2.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4905 1.4886 3.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6504 0.6277 0.9949 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9864 0.2167 -0.1549 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3738 0.8009 -0.3071 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4076 2.3014 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2770 0.0842 -1.2403 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8559 0.0161 -2.5636 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6781 0.5491 -1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1144 1.9031 -1.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6253 -0.3132 -0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0223 0.0958 -0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9433 -0.7739 -0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3836 -0.4600 -0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9389 0.8614 -0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2288 -1.3976 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6679 -1.2142 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6147 -2.1724 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7737 -1.6246 -0.0754 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6555 -0.3850 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7524 0.5523 0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3409 -0.1191 0.4200 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8638 0.0072 -1.2889 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5627 0.9482 -2.0944 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7113 1.6728 -3.0079 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0796 3.4287 -1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4362 3.2980 -0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6866 4.0557 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4340 2.8211 -1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6740 0.5300 -3.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7673 -0.9530 -2.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8601 0.9400 0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8065 -1.9301 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6826 -0.4518 -0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2455 -0.6725 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2195 -0.5169 1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1225 1.2155 1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5529 -2.2858 -0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1064 -2.6632 0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6263 -3.5694 2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5077 -2.3310 4.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9962 -0.8162 3.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2038 -2.9231 2.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6352 -2.8816 1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0240 -1.1740 1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0892 -2.7791 3.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9136 -0.7887 4.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 -0.8716 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8549 0.6002 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3698 2.7381 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1834 2.7295 -1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3244 2.6690 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2815 -1.0022 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 0.7958 -3.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6050 2.4727 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3443 2.4395 -2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9451 1.7493 -2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3590 -1.3253 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3449 1.0749 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6047 -1.7626 -0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1166 1.4059 0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9413 0.7449 -1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2995 1.4509 -1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8163 -2.3658 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3968 -3.1616 -0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1647 0.3203 1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3681 1.5802 0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5864 0.4432 -0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6109 -0.8153 -1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2323 -0.6181 -2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0781 0.2745 -2.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2726 2.3016 -3.5309 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 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 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 2 0 0 0 0 13 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 22 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 2 1 0 0 0 0 40 35 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 3 47 1 0 0 0 0 4 48 1 0 0 0 0 5 49 1 0 0 0 0 6 50 1 1 0 0 0 7 51 1 0 0 0 0 7 52 1 0 0 0 0 7 53 1 0 0 0 0 8 54 1 1 0 0 0 9 55 1 0 0 0 0 10 56 1 0 0 0 0 10 57 1 0 0 0 0 11 58 1 1 0 0 0 12 59 1 0 0 0 0 12 60 1 0 0 0 0 15 61 1 0 0 0 0 16 62 1 0 0 0 0 16 63 1 0 0 0 0 17 64 1 0 0 0 0 18 65 1 0 0 0 0 22 66 1 1 0 0 0 23 67 1 1 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 25 71 1 1 0 0 0 26 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 29 76 1 0 0 0 0 30 77 1 0 0 0 0 31 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 34 82 1 0 0 0 0 36 83 1 0 0 0 0 39 84 1 0 0 0 0 39 85 1 0 0 0 0 39 86 1 0 0 0 0 41 87 1 0 0 0 0 41 88 1 0 0 0 0 42 89 1 6 0 0 0 43 90 1 0 0 0 0 M END > <DATABASE_ID> NP0006543 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])[C@]1([H])C([H])([H])\C([H])=C([H])/C(=O)O[C@@]([H])(C([H])([H])[C@]([H])(O[H])\C(=C(\[H])/C(/[H])=C([H])\[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C1([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(=C(/[H])\C(\[H])=C(/[H])\C(=C(/[H])C1=C([H])OC(=N1)C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C34H47NO8/c1-21(16-28-20-42-26(6)35-28)10-7-13-24(4)34(41)25(5)31-19-30(37)23(3)12-8-11-22(2)29(36)17-27(18-32(38)39)14-9-15-33(40)43-31/h7-13,15-16,20,22,25,27,29-31,34,36-37,41H,14,17-19H2,1-6H3,(H,38,39)/b10-7+,11-8-,15-9-,21-16+,23-12-,24-13+/t22-,25+,27-,29-,30+,31+,34+/m1/s1 > <INCHI_KEY> RUSPDHDYUAUHKZ-UIZWKYEWSA-N > <FORMULA> C34H47NO8 > <MOLECULAR_WEIGHT> 597.749 > <EXACT_MASS> 597.330167477 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 90 > <JCHEM_AVERAGE_POLARIZABILITY> 67.61408957600985 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(3Z,6R,8R,9R,10Z,12Z,14S)-8,14-dihydroxy-16-[(2R,3R,4E,6E,8E)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-9,13-dimethyl-2-oxo-1-oxacyclohexadeca-3,10,12-trien-6-yl]acetic acid > <ALOGPS_LOGP> 4.51 > <JCHEM_LOGP> 4.019351954999999 > <ALOGPS_LOGS> -4.42 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 14.083161461038145 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.325535170256875 > <JCHEM_PKA_STRONGEST_BASIC> 0.595904668931601 > <JCHEM_POLAR_SURFACE_AREA> 150.32 > <JCHEM_REFRACTIVITY> 170.7055 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.26e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> [(3Z,6R,8R,9R,10Z,12Z,14S)-8,14-dihydroxy-16-[(2R,3R,4E,6E,8E)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-9,13-dimethyl-2-oxo-1-oxacyclohexadeca-3,10,12-trien-6-yl]acetic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0006543 (Rhizoxin D3)RDKit 3D 90 91 0 0 0 0 0 0 0 0999 V2000 -3.1419 3.2225 -1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5803 1.8915 -1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9068 1.8344 -1.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6040 0.7163 -2.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3134 -0.1169 -1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5605 -0.1205 -0.2631 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9070 -0.8536 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6457 -0.6117 0.7575 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6482 0.3502 0.9404 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2139 -2.0170 0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5066 -2.4677 2.0034 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0607 -1.9100 3.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4840 -2.2796 3.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1227 -1.8473 4.4799 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2194 -3.0852 2.6118 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0551 -2.0486 1.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1978 -1.9515 2.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5543 -0.8086 3.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5708 0.3741 2.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4905 1.4886 3.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6504 0.6277 0.9949 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9864 0.2167 -0.1549 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3738 0.8009 -0.3071 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4076 2.3014 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2770 0.0842 -1.2403 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8559 0.0161 -2.5636 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6781 0.5491 -1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1144 1.9031 -1.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6253 -0.3132 -0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0223 0.0958 -0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9433 -0.7739 -0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3836 -0.4600 -0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9389 0.8614 -0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2288 -1.3976 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6679 -1.2142 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6147 -2.1724 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7737 -1.6246 -0.0754 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6555 -0.3850 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7524 0.5523 0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3409 -0.1191 0.4200 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8638 0.0072 -1.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5627 0.9482 -2.0944 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7113 1.6728 -3.0079 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0796 3.4287 -1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4362 3.2980 -0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6866 4.0557 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4340 2.8211 -1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6740 0.5300 -3.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7673 -0.9530 -2.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8601 0.9400 0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8065 -1.9301 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6826 -0.4518 -0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2455 -0.6725 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2195 -0.5169 1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1225 1.2155 1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5529 -2.2858 -0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1064 -2.6632 0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6263 -3.5694 2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5077 -2.3310 4.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9962 -0.8162 3.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2038 -2.9231 2.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6352 -2.8816 1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0240 -1.1740 1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0892 -2.7791 3.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9136 -0.7887 4.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 -0.8716 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8549 0.6002 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3698 2.7381 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1834 2.7295 -1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3244 2.6690 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2815 -1.0022 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 0.7958 -3.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6050 2.4727 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3443 2.4395 -2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9451 1.7493 -2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3590 -1.3253 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3449 1.0749 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6047 -1.7626 -0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1166 1.4059 0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9413 0.7449 -1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2995 1.4509 -1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8163 -2.3658 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3968 -3.1616 -0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1647 0.3203 1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3681 1.5802 0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5864 0.4432 -0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6109 -0.8153 -1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2323 -0.6181 -2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0781 0.2745 -2.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2726 2.3016 -3.5309 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 6 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 11 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 32 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 1 0 38 39 1 0 38 40 2 0 22 41 1 0 41 42 1 0 42 43 1 0 42 2 1 0 40 35 1 0 1 44 1 0 1 45 1 0 1 46 1 0 3 47 1 0 4 48 1 0 5 49 1 0 6 50 1 1 7 51 1 0 7 52 1 0 7 53 1 0 8 54 1 1 9 55 1 0 10 56 1 0 10 57 1 0 11 58 1 1 12 59 1 0 12 60 1 0 15 61 1 0 16 62 1 0 16 63 1 0 17 64 1 0 18 65 1 0 22 66 1 1 23 67 1 1 24 68 1 0 24 69 1 0 24 70 1 0 25 71 1 1 26 72 1 0 28 73 1 0 28 74 1 0 28 75 1 0 29 76 1 0 30 77 1 0 31 78 1 0 33 79 1 0 33 80 1 0 33 81 1 0 34 82 1 0 36 83 1 0 39 84 1 0 39 85 1 0 39 86 1 0 41 87 1 0 41 88 1 0 42 89 1 6 43 90 1 0 M END PDB for NP0006543 (Rhizoxin D3)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 -3.142 3.223 -1.105 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.580 1.892 -1.712 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.907 1.834 -1.902 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.604 0.716 -2.438 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.313 -0.117 -1.672 0.00 0.00 C+0 HETATM 6 C UNK 0 -6.561 -0.121 -0.263 0.00 0.00 C+0 HETATM 7 C UNK 0 -7.907 -0.854 -0.042 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.646 -0.612 0.758 0.00 0.00 C+0 HETATM 9 O UNK 0 -4.648 0.350 0.940 0.00 0.00 O+0 HETATM 10 C UNK 0 -5.214 -2.017 0.730 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.507 -2.468 2.003 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.061 -1.910 3.252 0.00 0.00 C+0 HETATM 13 C UNK 0 -6.484 -2.280 3.458 0.00 0.00 C+0 HETATM 14 O UNK 0 -7.123 -1.847 4.480 0.00 0.00 O+0 HETATM 15 O UNK 0 -7.219 -3.085 2.612 0.00 0.00 O+0 HETATM 16 C UNK 0 -3.055 -2.049 1.760 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.198 -1.952 2.928 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.554 -0.809 3.103 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.571 0.374 2.306 0.00 0.00 C+0 HETATM 20 O UNK 0 -1.490 1.489 3.009 0.00 0.00 O+0 HETATM 21 O UNK 0 -1.650 0.628 0.995 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.986 0.217 -0.155 0.00 0.00 C+0 HETATM 23 C UNK 0 0.374 0.801 -0.307 0.00 0.00 C+0 HETATM 24 C UNK 0 0.408 2.301 -0.379 0.00 0.00 C+0 HETATM 25 C UNK 0 1.277 0.084 -1.240 0.00 0.00 C+0 HETATM 26 O UNK 0 0.856 0.016 -2.564 0.00 0.00 O+0 HETATM 27 C UNK 0 2.678 0.549 -1.249 0.00 0.00 C+0 HETATM 28 C UNK 0 3.114 1.903 -1.646 0.00 0.00 C+0 HETATM 29 C UNK 0 3.625 -0.313 -0.874 0.00 0.00 C+0 HETATM 30 C UNK 0 5.022 0.096 -0.864 0.00 0.00 C+0 HETATM 31 C UNK 0 5.943 -0.774 -0.492 0.00 0.00 C+0 HETATM 32 C UNK 0 7.384 -0.460 -0.447 0.00 0.00 C+0 HETATM 33 C UNK 0 7.939 0.861 -0.820 0.00 0.00 C+0 HETATM 34 C UNK 0 8.229 -1.398 -0.059 0.00 0.00 C+0 HETATM 35 C UNK 0 9.668 -1.214 0.028 0.00 0.00 C+0 HETATM 36 C UNK 0 10.615 -2.172 -0.287 0.00 0.00 C+0 HETATM 37 O UNK 0 11.774 -1.625 -0.075 0.00 0.00 O+0 HETATM 38 C UNK 0 11.656 -0.385 0.352 0.00 0.00 C+0 HETATM 39 C UNK 0 12.752 0.552 0.698 0.00 0.00 C+0 HETATM 40 N UNK 0 10.341 -0.119 0.420 0.00 0.00 N+0 HETATM 41 C UNK 0 -1.864 0.007 -1.289 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.563 0.948 -2.094 0.00 0.00 C+0 HETATM 43 O UNK 0 -1.711 1.673 -3.008 0.00 0.00 O+0 HETATM 44 H UNK 0 -2.080 3.429 -1.331 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.436 3.298 -0.060 0.00 0.00 H+0 HETATM 46 H UNK 0 -3.687 4.056 -1.642 0.00 0.00 H+0 HETATM 47 H UNK 0 -5.434 2.821 -1.696 0.00 0.00 H+0 HETATM 48 H UNK 0 -5.674 0.530 -3.562 0.00 0.00 H+0 HETATM 49 H UNK 0 -6.767 -0.953 -2.290 0.00 0.00 H+0 HETATM 50 H UNK 0 -6.860 0.940 0.123 0.00 0.00 H+0 HETATM 51 H UNK 0 -7.806 -1.930 -0.217 0.00 0.00 H+0 HETATM 52 H UNK 0 -8.683 -0.452 -0.720 0.00 0.00 H+0 HETATM 53 H UNK 0 -8.245 -0.673 0.988 0.00 0.00 H+0 HETATM 54 H UNK 0 -6.220 -0.517 1.761 0.00 0.00 H+0 HETATM 55 H UNK 0 -5.122 1.216 1.042 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.553 -2.286 -0.125 0.00 0.00 H+0 HETATM 57 H UNK 0 -6.106 -2.663 0.621 0.00 0.00 H+0 HETATM 58 H UNK 0 -4.626 -3.569 2.047 0.00 0.00 H+0 HETATM 59 H UNK 0 -4.508 -2.331 4.120 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.996 -0.816 3.359 0.00 0.00 H+0 HETATM 61 H UNK 0 -8.204 -2.923 2.452 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.635 -2.882 1.114 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.024 -1.174 1.112 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.089 -2.779 3.628 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.914 -0.789 4.006 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.702 -0.872 0.139 0.00 0.00 H+0 HETATM 67 H UNK 0 0.855 0.600 0.719 0.00 0.00 H+0 HETATM 68 H UNK 0 1.370 2.738 -0.044 0.00 0.00 H+0 HETATM 69 H UNK 0 0.183 2.729 -1.365 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.324 2.669 0.404 0.00 0.00 H+0 HETATM 71 H UNK 0 1.282 -1.002 -0.875 0.00 0.00 H+0 HETATM 72 H UNK 0 1.212 0.796 -3.051 0.00 0.00 H+0 HETATM 73 H UNK 0 3.605 2.473 -0.841 0.00 0.00 H+0 HETATM 74 H UNK 0 2.344 2.439 -2.211 0.00 0.00 H+0 HETATM 75 H UNK 0 3.945 1.749 -2.407 0.00 0.00 H+0 HETATM 76 H UNK 0 3.359 -1.325 -0.574 0.00 0.00 H+0 HETATM 77 H UNK 0 5.345 1.075 -1.142 0.00 0.00 H+0 HETATM 78 H UNK 0 5.605 -1.763 -0.208 0.00 0.00 H+0 HETATM 79 H UNK 0 8.117 1.406 0.153 0.00 0.00 H+0 HETATM 80 H UNK 0 8.941 0.745 -1.284 0.00 0.00 H+0 HETATM 81 H UNK 0 7.300 1.451 -1.483 0.00 0.00 H+0 HETATM 82 H UNK 0 7.816 -2.366 0.212 0.00 0.00 H+0 HETATM 83 H UNK 0 10.397 -3.162 -0.634 0.00 0.00 H+0 HETATM 84 H UNK 0 13.165 0.320 1.704 0.00 0.00 H+0 HETATM 85 H UNK 0 12.368 1.580 0.701 0.00 0.00 H+0 HETATM 86 H UNK 0 13.586 0.443 -0.015 0.00 0.00 H+0 HETATM 87 H UNK 0 -2.611 -0.815 -1.010 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.232 -0.618 -2.039 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.078 0.275 -2.895 0.00 0.00 H+0 HETATM 90 H UNK 0 -2.273 2.302 -3.531 0.00 0.00 H+0 CONECT 1 2 44 45 46 CONECT 2 1 3 42 CONECT 3 2 4 47 CONECT 4 3 5 48 CONECT 5 4 6 49 CONECT 6 5 7 8 50 CONECT 7 6 51 52 53 CONECT 8 6 9 10 54 CONECT 9 8 55 CONECT 10 8 11 56 57 CONECT 11 10 12 16 58 CONECT 12 11 13 59 60 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 61 CONECT 16 11 17 62 63 CONECT 17 16 18 64 CONECT 18 17 19 65 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 CONECT 22 21 23 41 66 CONECT 23 22 24 25 67 CONECT 24 23 68 69 70 CONECT 25 23 26 27 71 CONECT 26 25 72 CONECT 27 25 28 29 CONECT 28 27 73 74 75 CONECT 29 27 30 76 CONECT 30 29 31 77 CONECT 31 30 32 78 CONECT 32 31 33 34 CONECT 33 32 79 80 81 CONECT 34 32 35 82 CONECT 35 34 36 40 CONECT 36 35 37 83 CONECT 37 36 38 CONECT 38 37 39 40 CONECT 39 38 84 85 86 CONECT 40 38 35 CONECT 41 22 42 87 88 CONECT 42 41 43 2 89 CONECT 43 42 90 CONECT 44 1 CONECT 45 1 CONECT 46 1 CONECT 47 3 CONECT 48 4 CONECT 49 5 CONECT 50 6 CONECT 51 7 CONECT 52 7 CONECT 53 7 CONECT 54 8 CONECT 55 9 CONECT 56 10 CONECT 57 10 CONECT 58 11 CONECT 59 12 CONECT 60 12 CONECT 61 15 CONECT 62 16 CONECT 63 16 CONECT 64 17 CONECT 65 18 CONECT 66 22 CONECT 67 23 CONECT 68 24 CONECT 69 24 CONECT 70 24 CONECT 71 25 CONECT 72 26 CONECT 73 28 CONECT 74 28 CONECT 75 28 CONECT 76 29 CONECT 77 30 CONECT 78 31 CONECT 79 33 CONECT 80 33 CONECT 81 33 CONECT 82 34 CONECT 83 36 CONECT 84 39 CONECT 85 39 CONECT 86 39 CONECT 87 41 CONECT 88 41 CONECT 89 42 CONECT 90 43 MASTER 0 0 0 0 0 0 0 0 90 0 182 0 END SMILES for NP0006543 (Rhizoxin D3)[H]OC(=O)C([H])([H])[C@]1([H])C([H])([H])\C([H])=C([H])/C(=O)O[C@@]([H])(C([H])([H])[C@]([H])(O[H])\C(=C(\[H])/C(/[H])=C([H])\[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C1([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(=C(/[H])\C(\[H])=C(/[H])\C(=C(/[H])C1=C([H])OC(=N1)C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H] INCHI for NP0006543 (Rhizoxin D3)InChI=1S/C34H47NO8/c1-21(16-28-20-42-26(6)35-28)10-7-13-24(4)34(41)25(5)31-19-30(37)23(3)12-8-11-22(2)29(36)17-27(18-32(38)39)14-9-15-33(40)43-31/h7-13,15-16,20,22,25,27,29-31,34,36-37,41H,14,17-19H2,1-6H3,(H,38,39)/b10-7+,11-8-,15-9-,21-16+,23-12-,24-13+/t22-,25+,27-,29-,30+,31+,34+/m1/s1 3D Structure for NP0006543 (Rhizoxin D3) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C34H47NO8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 597.7490 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 597.33017 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(3Z,6R,8R,9R,10Z,12Z,14S)-8,14-dihydroxy-16-[(2R,3R,4E,6E,8E)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-9,13-dimethyl-2-oxo-1-oxacyclohexadeca-3,10,12-trien-6-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(3Z,6R,8R,9R,10Z,12Z,14S)-8,14-dihydroxy-16-[(2R,3R,4E,6E,8E)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-9,13-dimethyl-2-oxo-1-oxacyclohexadeca-3,10,12-trien-6-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H]([C@@H](O)C(\C)=C\C=C\C(\C)=C\C1=COC(C)=N1)[C@@H]1C[C@H](O)\C(C)=C/C=C\[C@@H](C)[C@H](O)C[C@H](CC(O)=O)C\C=C/C(=O)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C34H47NO8/c1-21(16-28-20-42-26(6)35-28)10-7-13-24(4)34(41)25(5)31-19-30(37)23(3)12-8-11-22(2)29(36)17-27(18-32(38)39)14-9-15-33(40)43-31/h7-13,15-16,20,22,25,27,29-31,34,36-37,41H,14,17-19H2,1-6H3,(H,38,39)/b10-7+,11-8-,15-9-,21-16+,23-12-,24-13+/t22-,25+,27-,29-,30+,31+,34+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | RUSPDHDYUAUHKZ-UIZWKYEWSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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