Showing NP-Card for Epothilone D 3-α-D-arabinofuranoside (NP0008568)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 06:07:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:00:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0008568 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Epothilone D 3-α-D-arabinofuranoside | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Epothilone D 3-α-D-arabinofuranoside is found in Sorangium cellulosum. It was first documented in 2009 (PMID: 19575038). Based on a literature review very few articles have been published on (4S,7R,8S,9S,13Z,16S)-4-{[(2S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-8-hydroxy-5,5,7,9-tetramethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0008568 (Epothilone D 3-α-D-arabinofuranoside)Mrv1652307012119563D 89 91 0 0 0 0 999 V2000 3.9115 1.8651 1.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7964 1.0451 0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7739 1.1055 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9432 1.9833 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2129 1.5795 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1462 2.9012 0.3243 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8798 3.8707 0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9382 5.2281 1.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8115 3.1300 0.6828 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5786 0.2195 0.4188 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6764 -0.6310 -0.8233 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6331 -1.7355 -0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 -2.8855 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0027 -3.1236 0.5177 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4374 -4.4492 0.0372 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5716 -4.3147 -1.1890 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8669 -4.6272 -0.9088 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1277 -6.0977 -1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8155 -3.7693 -1.6813 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5936 -4.0587 -3.0468 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6088 -2.3170 -1.3807 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2643 -1.6200 -2.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8222 -1.6282 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8063 -1.5462 -1.5661 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9012 -1.0276 0.4959 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4438 -1.9922 1.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3557 -0.7249 0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1579 0.2915 0.5531 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8942 1.2359 1.2239 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3276 2.2936 0.4543 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6959 2.4538 0.4490 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9134 3.7917 0.2516 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6407 4.1616 -1.1771 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8628 5.5273 -1.4031 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9253 4.4659 1.1939 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4378 4.4061 2.4954 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7258 3.5570 1.0297 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8190 4.1384 0.1287 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7313 0.1687 1.0145 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1879 0.9595 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3769 1.5075 -0.8705 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5140 1.1270 0.3668 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1402 1.5087 2.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8927 1.7706 2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7043 2.9319 1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7803 0.5633 -1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5082 0.6371 -0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9567 5.2823 2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8618 6.0336 0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1605 5.2663 2.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5171 -0.4486 1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9506 0.0384 -1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6438 -0.9969 -1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6306 -1.7404 -1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0311 -3.7132 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3062 -2.2943 0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2177 -3.2762 1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3033 -5.0878 -0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9079 -4.9530 0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9195 -5.0456 -1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7269 -3.2701 -1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9989 -4.5705 0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0667 -6.4116 -0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2117 -6.1851 -2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2874 -6.6864 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 -4.1050 -1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4495 -4.0208 -3.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7244 -2.1324 -0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1811 -1.3489 -3.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6735 -2.2952 -3.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6886 -0.6970 -2.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2370 -2.7637 1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2907 -1.5205 2.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5229 -2.5191 1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9379 -1.6444 1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8631 -0.2487 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4950 -0.0450 1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 0.6476 -0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0118 2.2276 -0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9240 4.1125 0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5705 3.9984 -1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3092 3.5863 -1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7032 5.8330 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6740 5.4946 0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9489 3.5450 2.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2641 3.4041 2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2751 4.7857 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3916 -0.8329 1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7059 0.7213 2.0074 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 7 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 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 17 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 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 28 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 9 4 1 0 0 0 0 42 10 1 0 0 0 0 37 30 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 3 46 1 0 0 0 0 5 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 10 51 1 1 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 54 1 0 0 0 0 13 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 15 58 1 0 0 0 0 15 59 1 0 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 17 62 1 1 0 0 0 18 63 1 0 0 0 0 18 64 1 0 0 0 0 18 65 1 0 0 0 0 19 66 1 1 0 0 0 20 67 1 0 0 0 0 21 68 1 1 0 0 0 22 69 1 0 0 0 0 22 70 1 0 0 0 0 22 71 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 27 75 1 0 0 0 0 27 76 1 0 0 0 0 27 77 1 0 0 0 0 28 78 1 6 0 0 0 30 79 1 6 0 0 0 32 80 1 1 0 0 0 33 81 1 0 0 0 0 33 82 1 0 0 0 0 34 83 1 0 0 0 0 35 84 1 6 0 0 0 36 85 1 0 0 0 0 37 86 1 1 0 0 0 38 87 1 0 0 0 0 39 88 1 0 0 0 0 39 89 1 0 0 0 0 M END 3D MOL for NP0008568 (Epothilone D 3-α-D-arabinofuranoside)RDKit 3D 89 91 0 0 0 0 0 0 0 0999 V2000 3.9115 1.8651 1.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7964 1.0451 0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7739 1.1055 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9432 1.9833 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2129 1.5795 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1462 2.9012 0.3243 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8798 3.8707 0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9382 5.2281 1.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8115 3.1300 0.6828 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5786 0.2195 0.4188 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6764 -0.6310 -0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6331 -1.7355 -0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 -2.8855 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0027 -3.1236 0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4374 -4.4492 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -4.3147 -1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8669 -4.6272 -0.9088 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1277 -6.0977 -1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8155 -3.7693 -1.6813 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5936 -4.0587 -3.0468 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6088 -2.3170 -1.3807 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2643 -1.6200 -2.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8222 -1.6282 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8063 -1.5462 -1.5661 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9012 -1.0276 0.4959 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4438 -1.9922 1.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3557 -0.7249 0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1579 0.2915 0.5531 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8942 1.2359 1.2239 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3276 2.2936 0.4543 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6959 2.4538 0.4490 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9134 3.7917 0.2516 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6407 4.1616 -1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8628 5.5273 -1.4031 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9253 4.4659 1.1939 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4378 4.4061 2.4954 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7258 3.5570 1.0297 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8190 4.1384 0.1287 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7313 0.1687 1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1879 0.9595 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3769 1.5075 -0.8705 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5140 1.1270 0.3668 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1402 1.5087 2.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8927 1.7706 2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7043 2.9319 1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7803 0.5633 -1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5082 0.6371 -0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9567 5.2823 2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8618 6.0336 0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1605 5.2663 2.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5171 -0.4486 1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9506 0.0384 -1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6438 -0.9969 -1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6306 -1.7404 -1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0311 -3.7132 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3062 -2.2943 0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2177 -3.2762 1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3033 -5.0878 -0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9079 -4.9530 0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9195 -5.0456 -1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7269 -3.2701 -1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9989 -4.5705 0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0667 -6.4116 -0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2117 -6.1851 -2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2874 -6.6864 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 -4.1050 -1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4495 -4.0208 -3.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7244 -2.1324 -0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1811 -1.3489 -3.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6735 -2.2952 -3.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6886 -0.6970 -2.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2370 -2.7637 1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2907 -1.5205 2.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5229 -2.5191 1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9379 -1.6444 1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8631 -0.2487 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4950 -0.0450 1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 0.6476 -0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0118 2.2276 -0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9240 4.1125 0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5705 3.9984 -1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3092 3.5863 -1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7032 5.8330 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6740 5.4946 0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9489 3.5450 2.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2641 3.4041 2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2751 4.7857 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3916 -0.8329 1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7059 0.7213 2.0074 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 7 9 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 1 0 23 24 2 0 23 25 1 0 25 26 1 1 25 27 1 0 25 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 32 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 28 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 9 4 1 0 42 10 1 0 37 30 1 0 1 43 1 0 1 44 1 0 1 45 1 0 3 46 1 0 5 47 1 0 8 48 1 0 8 49 1 0 8 50 1 0 10 51 1 1 11 52 1 0 11 53 1 0 12 54 1 0 13 55 1 0 14 56 1 0 14 57 1 0 15 58 1 0 15 59 1 0 16 60 1 0 16 61 1 0 17 62 1 1 18 63 1 0 18 64 1 0 18 65 1 0 19 66 1 1 20 67 1 0 21 68 1 1 22 69 1 0 22 70 1 0 22 71 1 0 26 72 1 0 26 73 1 0 26 74 1 0 27 75 1 0 27 76 1 0 27 77 1 0 28 78 1 6 30 79 1 6 32 80 1 1 33 81 1 0 33 82 1 0 34 83 1 0 35 84 1 6 36 85 1 0 37 86 1 1 38 87 1 0 39 88 1 0 39 89 1 0 M END 3D SDF for NP0008568 (Epothilone D 3-α-D-arabinofuranoside)Mrv1652307012119563D 89 91 0 0 0 0 999 V2000 3.9115 1.8651 1.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7964 1.0451 0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7739 1.1055 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9432 1.9833 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2129 1.5795 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1462 2.9012 0.3243 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8798 3.8707 0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9382 5.2281 1.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8115 3.1300 0.6828 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5786 0.2195 0.4188 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6764 -0.6310 -0.8233 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6331 -1.7355 -0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 -2.8855 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0027 -3.1236 0.5177 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4374 -4.4492 0.0372 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5716 -4.3147 -1.1890 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8669 -4.6272 -0.9088 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1277 -6.0977 -1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8155 -3.7693 -1.6813 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5936 -4.0587 -3.0468 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6088 -2.3170 -1.3807 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2643 -1.6200 -2.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8222 -1.6282 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8063 -1.5462 -1.5661 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9012 -1.0276 0.4959 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4438 -1.9922 1.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3557 -0.7249 0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1579 0.2915 0.5531 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8942 1.2359 1.2239 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3276 2.2936 0.4543 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6959 2.4538 0.4490 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9134 3.7917 0.2516 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6407 4.1616 -1.1771 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8628 5.5273 -1.4031 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9253 4.4659 1.1939 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4378 4.4061 2.4954 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7258 3.5570 1.0297 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8190 4.1384 0.1287 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7313 0.1687 1.0145 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1879 0.9595 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3769 1.5075 -0.8705 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5140 1.1270 0.3668 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1402 1.5087 2.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8927 1.7706 2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7043 2.9319 1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7803 0.5633 -1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5082 0.6371 -0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9567 5.2823 2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8618 6.0336 0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1605 5.2663 2.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5171 -0.4486 1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9506 0.0384 -1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6438 -0.9969 -1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6306 -1.7404 -1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0311 -3.7132 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3062 -2.2943 0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2177 -3.2762 1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3033 -5.0878 -0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9079 -4.9530 0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9195 -5.0456 -1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7269 -3.2701 -1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9989 -4.5705 0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0667 -6.4116 -0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2117 -6.1851 -2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2874 -6.6864 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 -4.1050 -1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4495 -4.0208 -3.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7244 -2.1324 -0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1811 -1.3489 -3.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6735 -2.2952 -3.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6886 -0.6970 -2.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2370 -2.7637 1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2907 -1.5205 2.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5229 -2.5191 1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9379 -1.6444 1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8631 -0.2487 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4950 -0.0450 1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 0.6476 -0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0118 2.2276 -0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9240 4.1125 0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5705 3.9984 -1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3092 3.5863 -1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7032 5.8330 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6740 5.4946 0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9489 3.5450 2.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2641 3.4041 2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2751 4.7857 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3916 -0.8329 1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7059 0.7213 2.0074 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 7 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 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 17 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 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 28 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 9 4 1 0 0 0 0 42 10 1 0 0 0 0 37 30 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 3 46 1 0 0 0 0 5 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 10 51 1 1 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 54 1 0 0 0 0 13 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 15 58 1 0 0 0 0 15 59 1 0 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 17 62 1 1 0 0 0 18 63 1 0 0 0 0 18 64 1 0 0 0 0 18 65 1 0 0 0 0 19 66 1 1 0 0 0 20 67 1 0 0 0 0 21 68 1 1 0 0 0 22 69 1 0 0 0 0 22 70 1 0 0 0 0 22 71 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 27 75 1 0 0 0 0 27 76 1 0 0 0 0 27 77 1 0 0 0 0 28 78 1 6 0 0 0 30 79 1 6 0 0 0 32 80 1 1 0 0 0 33 81 1 0 0 0 0 33 82 1 0 0 0 0 34 83 1 0 0 0 0 35 84 1 6 0 0 0 36 85 1 0 0 0 0 37 86 1 1 0 0 0 38 87 1 0 0 0 0 39 88 1 0 0 0 0 39 89 1 0 0 0 0 M END > <DATABASE_ID> NP0008568 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@@]2([H])C([H])([H])C(=O)O[C@]([H])(C(=C(/[H])C3=C([H])SC(=N3)C([H])([H])[H])\C([H])([H])[H])C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C(=O)C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C31H47NO9S/c1-17-11-9-7-8-10-12-22(18(2)13-21-16-42-20(4)32-21)39-25(34)14-24(31(5,6)29(38)19(3)26(17)35)41-30-28(37)27(36)23(15-33)40-30/h8,10,13,16-17,19,22-24,26-28,30,33,35-37H,7,9,11-12,14-15H2,1-6H3/b10-8-,18-13+/t17-,19+,22-,23+,24-,26-,27+,28-,30+/m0/s1 > <INCHI_KEY> RJLGVVVYCIMPMK-DAZWEYQJSA-N > <FORMULA> C31H47NO9S > <MOLECULAR_WEIGHT> 609.78 > <EXACT_MASS> 609.297153271 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 89 > <JCHEM_AVERAGE_POLARIZABILITY> 66.38176431155472 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (4S,7R,8S,9S,13Z,16S)-4-{[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-8-hydroxy-5,5,7,9-tetramethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione > <ALOGPS_LOGP> 3.28 > <JCHEM_LOGP> 3.7124472973333322 > <ALOGPS_LOGS> -5.00 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.75330735872436 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.27445850573892 > <JCHEM_PKA_STRONGEST_BASIC> 2.7263001157330904 > <JCHEM_POLAR_SURFACE_AREA> 155.64 > <JCHEM_REFRACTIVITY> 158.21190000000007 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.11e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (4S,7R,8S,9S,13Z,16S)-4-{[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-8-hydroxy-5,5,7,9-tetramethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0008568 (Epothilone D 3-α-D-arabinofuranoside)RDKit 3D 89 91 0 0 0 0 0 0 0 0999 V2000 3.9115 1.8651 1.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7964 1.0451 0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7739 1.1055 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9432 1.9833 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2129 1.5795 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1462 2.9012 0.3243 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8798 3.8707 0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9382 5.2281 1.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8115 3.1300 0.6828 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5786 0.2195 0.4188 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6764 -0.6310 -0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6331 -1.7355 -0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 -2.8855 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0027 -3.1236 0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4374 -4.4492 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -4.3147 -1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8669 -4.6272 -0.9088 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1277 -6.0977 -1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8155 -3.7693 -1.6813 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5936 -4.0587 -3.0468 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6088 -2.3170 -1.3807 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2643 -1.6200 -2.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8222 -1.6282 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8063 -1.5462 -1.5661 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9012 -1.0276 0.4959 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4438 -1.9922 1.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3557 -0.7249 0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1579 0.2915 0.5531 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8942 1.2359 1.2239 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3276 2.2936 0.4543 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6959 2.4538 0.4490 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9134 3.7917 0.2516 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6407 4.1616 -1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8628 5.5273 -1.4031 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9253 4.4659 1.1939 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4378 4.4061 2.4954 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7258 3.5570 1.0297 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8190 4.1384 0.1287 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7313 0.1687 1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1879 0.9595 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3769 1.5075 -0.8705 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5140 1.1270 0.3668 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1402 1.5087 2.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8927 1.7706 2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7043 2.9319 1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7803 0.5633 -1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5082 0.6371 -0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9567 5.2823 2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8618 6.0336 0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1605 5.2663 2.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5171 -0.4486 1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9506 0.0384 -1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6438 -0.9969 -1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6306 -1.7404 -1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0311 -3.7132 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3062 -2.2943 0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2177 -3.2762 1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3033 -5.0878 -0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9079 -4.9530 0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9195 -5.0456 -1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7269 -3.2701 -1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9989 -4.5705 0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0667 -6.4116 -0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2117 -6.1851 -2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2874 -6.6864 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 -4.1050 -1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4495 -4.0208 -3.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7244 -2.1324 -0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1811 -1.3489 -3.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6735 -2.2952 -3.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6886 -0.6970 -2.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2370 -2.7637 1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2907 -1.5205 2.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5229 -2.5191 1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9379 -1.6444 1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8631 -0.2487 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4950 -0.0450 1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 0.6476 -0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0118 2.2276 -0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9240 4.1125 0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5705 3.9984 -1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3092 3.5863 -1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7032 5.8330 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6740 5.4946 0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9489 3.5450 2.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2641 3.4041 2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2751 4.7857 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3916 -0.8329 1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7059 0.7213 2.0074 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 7 9 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 1 0 23 24 2 0 23 25 1 0 25 26 1 1 25 27 1 0 25 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 32 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 28 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 9 4 1 0 42 10 1 0 37 30 1 0 1 43 1 0 1 44 1 0 1 45 1 0 3 46 1 0 5 47 1 0 8 48 1 0 8 49 1 0 8 50 1 0 10 51 1 1 11 52 1 0 11 53 1 0 12 54 1 0 13 55 1 0 14 56 1 0 14 57 1 0 15 58 1 0 15 59 1 0 16 60 1 0 16 61 1 0 17 62 1 1 18 63 1 0 18 64 1 0 18 65 1 0 19 66 1 1 20 67 1 0 21 68 1 1 22 69 1 0 22 70 1 0 22 71 1 0 26 72 1 0 26 73 1 0 26 74 1 0 27 75 1 0 27 76 1 0 27 77 1 0 28 78 1 6 30 79 1 6 32 80 1 1 33 81 1 0 33 82 1 0 34 83 1 0 35 84 1 6 36 85 1 0 37 86 1 1 38 87 1 0 39 88 1 0 39 89 1 0 M END PDB for NP0008568 (Epothilone D 3-α-D-arabinofuranoside)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 3.912 1.865 1.911 0.00 0.00 C+0 HETATM 2 C UNK 0 3.796 1.045 0.651 0.00 0.00 C+0 HETATM 3 C UNK 0 4.774 1.105 -0.213 0.00 0.00 C+0 HETATM 4 C UNK 0 5.943 1.983 0.104 0.00 0.00 C+0 HETATM 5 C UNK 0 7.213 1.579 -0.228 0.00 0.00 C+0 HETATM 6 S UNK 0 8.146 2.901 0.324 0.00 0.00 S+0 HETATM 7 C UNK 0 6.880 3.871 0.935 0.00 0.00 C+0 HETATM 8 C UNK 0 6.938 5.228 1.599 0.00 0.00 C+0 HETATM 9 N UNK 0 5.811 3.130 0.683 0.00 0.00 N+0 HETATM 10 C UNK 0 2.579 0.220 0.419 0.00 0.00 C+0 HETATM 11 C UNK 0 2.676 -0.631 -0.823 0.00 0.00 C+0 HETATM 12 C UNK 0 3.633 -1.736 -0.747 0.00 0.00 C+0 HETATM 13 C UNK 0 3.305 -2.886 -0.121 0.00 0.00 C+0 HETATM 14 C UNK 0 2.003 -3.124 0.518 0.00 0.00 C+0 HETATM 15 C UNK 0 1.437 -4.449 0.037 0.00 0.00 C+0 HETATM 16 C UNK 0 0.572 -4.315 -1.189 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.867 -4.627 -0.909 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.128 -6.098 -1.248 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.815 -3.769 -1.681 0.00 0.00 C+0 HETATM 20 O UNK 0 -1.594 -4.059 -3.047 0.00 0.00 O+0 HETATM 21 C UNK 0 -1.609 -2.317 -1.381 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.264 -1.620 -2.703 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.822 -1.628 -0.858 0.00 0.00 C+0 HETATM 24 O UNK 0 -3.806 -1.546 -1.566 0.00 0.00 O+0 HETATM 25 C UNK 0 -2.901 -1.028 0.496 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.444 -1.992 1.557 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.356 -0.725 0.791 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.158 0.292 0.553 0.00 0.00 C+0 HETATM 29 O UNK 0 -2.894 1.236 1.224 0.00 0.00 O+0 HETATM 30 C UNK 0 -3.328 2.294 0.454 0.00 0.00 C+0 HETATM 31 O UNK 0 -4.696 2.454 0.449 0.00 0.00 O+0 HETATM 32 C UNK 0 -4.913 3.792 0.252 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.641 4.162 -1.177 0.00 0.00 C+0 HETATM 34 O UNK 0 -4.863 5.527 -1.403 0.00 0.00 O+0 HETATM 35 C UNK 0 -3.925 4.466 1.194 0.00 0.00 C+0 HETATM 36 O UNK 0 -4.438 4.406 2.495 0.00 0.00 O+0 HETATM 37 C UNK 0 -2.726 3.557 1.030 0.00 0.00 C+0 HETATM 38 O UNK 0 -1.819 4.138 0.129 0.00 0.00 O+0 HETATM 39 C UNK 0 -0.731 0.169 1.014 0.00 0.00 C+0 HETATM 40 C UNK 0 0.188 0.960 0.150 0.00 0.00 C+0 HETATM 41 O UNK 0 -0.377 1.508 -0.871 0.00 0.00 O+0 HETATM 42 O UNK 0 1.514 1.127 0.367 0.00 0.00 O+0 HETATM 43 H UNK 0 3.140 1.509 2.648 0.00 0.00 H+0 HETATM 44 H UNK 0 4.893 1.771 2.388 0.00 0.00 H+0 HETATM 45 H UNK 0 3.704 2.932 1.735 0.00 0.00 H+0 HETATM 46 H UNK 0 4.780 0.563 -1.150 0.00 0.00 H+0 HETATM 47 H UNK 0 7.508 0.637 -0.725 0.00 0.00 H+0 HETATM 48 H UNK 0 7.957 5.282 2.071 0.00 0.00 H+0 HETATM 49 H UNK 0 6.862 6.034 0.863 0.00 0.00 H+0 HETATM 50 H UNK 0 6.160 5.266 2.385 0.00 0.00 H+0 HETATM 51 H UNK 0 2.517 -0.449 1.321 0.00 0.00 H+0 HETATM 52 H UNK 0 2.951 0.038 -1.671 0.00 0.00 H+0 HETATM 53 H UNK 0 1.644 -0.997 -1.121 0.00 0.00 H+0 HETATM 54 H UNK 0 4.631 -1.740 -1.165 0.00 0.00 H+0 HETATM 55 H UNK 0 4.031 -3.713 -0.068 0.00 0.00 H+0 HETATM 56 H UNK 0 1.306 -2.294 0.453 0.00 0.00 H+0 HETATM 57 H UNK 0 2.218 -3.276 1.617 0.00 0.00 H+0 HETATM 58 H UNK 0 2.303 -5.088 -0.205 0.00 0.00 H+0 HETATM 59 H UNK 0 0.908 -4.953 0.874 0.00 0.00 H+0 HETATM 60 H UNK 0 0.920 -5.046 -1.957 0.00 0.00 H+0 HETATM 61 H UNK 0 0.727 -3.270 -1.575 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.999 -4.571 0.195 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.067 -6.412 -0.724 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.212 -6.185 -2.350 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.287 -6.686 -0.827 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.859 -4.105 -1.487 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.450 -4.021 -3.540 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.724 -2.132 -0.740 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.181 -1.349 -3.262 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.674 -2.295 -3.355 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.689 -0.697 -2.541 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.237 -2.764 1.711 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.291 -1.521 2.538 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.523 -2.519 1.290 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.938 -1.644 1.010 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.863 -0.249 -0.077 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.495 -0.045 1.652 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.100 0.648 -0.510 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.012 2.228 -0.604 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.924 4.112 0.566 0.00 0.00 H+0 HETATM 81 H UNK 0 -3.571 3.998 -1.421 0.00 0.00 H+0 HETATM 82 H UNK 0 -5.309 3.586 -1.836 0.00 0.00 H+0 HETATM 83 H UNK 0 -5.703 5.833 -0.962 0.00 0.00 H+0 HETATM 84 H UNK 0 -3.674 5.495 0.878 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.949 3.545 2.552 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.264 3.404 2.027 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.275 4.786 0.672 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.392 -0.833 1.247 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.706 0.721 2.007 0.00 0.00 H+0 CONECT 1 2 43 44 45 CONECT 2 1 3 10 CONECT 3 2 4 46 CONECT 4 3 5 9 CONECT 5 4 6 47 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 48 49 50 CONECT 9 7 4 CONECT 10 2 11 42 51 CONECT 11 10 12 52 53 CONECT 12 11 13 54 CONECT 13 12 14 55 CONECT 14 13 15 56 57 CONECT 15 14 16 58 59 CONECT 16 15 17 60 61 CONECT 17 16 18 19 62 CONECT 18 17 63 64 65 CONECT 19 17 20 21 66 CONECT 20 19 67 CONECT 21 19 22 23 68 CONECT 22 21 69 70 71 CONECT 23 21 24 25 CONECT 24 23 CONECT 25 23 26 27 28 CONECT 26 25 72 73 74 CONECT 27 25 75 76 77 CONECT 28 25 29 39 78 CONECT 29 28 30 CONECT 30 29 31 37 79 CONECT 31 30 32 CONECT 32 31 33 35 80 CONECT 33 32 34 81 82 CONECT 34 33 83 CONECT 35 32 36 37 84 CONECT 36 35 85 CONECT 37 35 38 30 86 CONECT 38 37 87 CONECT 39 28 40 88 89 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 10 CONECT 43 1 CONECT 44 1 CONECT 45 1 CONECT 46 3 CONECT 47 5 CONECT 48 8 CONECT 49 8 CONECT 50 8 CONECT 51 10 CONECT 52 11 CONECT 53 11 CONECT 54 12 CONECT 55 13 CONECT 56 14 CONECT 57 14 CONECT 58 15 CONECT 59 15 CONECT 60 16 CONECT 61 16 CONECT 62 17 CONECT 63 18 CONECT 64 18 CONECT 65 18 CONECT 66 19 CONECT 67 20 CONECT 68 21 CONECT 69 22 CONECT 70 22 CONECT 71 22 CONECT 72 26 CONECT 73 26 CONECT 74 26 CONECT 75 27 CONECT 76 27 CONECT 77 27 CONECT 78 28 CONECT 79 30 CONECT 80 32 CONECT 81 33 CONECT 82 33 CONECT 83 34 CONECT 84 35 CONECT 85 36 CONECT 86 37 CONECT 87 38 CONECT 88 39 CONECT 89 39 MASTER 0 0 0 0 0 0 0 0 89 0 182 0 END SMILES for NP0008568 (Epothilone D 3-α-D-arabinofuranoside)[H]OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@@]2([H])C([H])([H])C(=O)O[C@]([H])(C(=C(/[H])C3=C([H])SC(=N3)C([H])([H])[H])\C([H])([H])[H])C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C(=O)C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0008568 (Epothilone D 3-α-D-arabinofuranoside)InChI=1S/C31H47NO9S/c1-17-11-9-7-8-10-12-22(18(2)13-21-16-42-20(4)32-21)39-25(34)14-24(31(5,6)29(38)19(3)26(17)35)41-30-28(37)27(36)23(15-33)40-30/h8,10,13,16-17,19,22-24,26-28,30,33,35-37H,7,9,11-12,14-15H2,1-6H3/b10-8-,18-13+/t17-,19+,22-,23+,24-,26-,27+,28-,30+/m0/s1 3D Structure for NP0008568 (Epothilone D 3-α-D-arabinofuranoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C31H47NO9S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 609.7800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 609.29715 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (4S,7R,8S,9S,13Z,16S)-4-{[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-8-hydroxy-5,5,7,9-tetramethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (4S,7R,8S,9S,13Z,16S)-4-{[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-8-hydroxy-5,5,7,9-tetramethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H]1CCC\C=C/C[C@H](OC(=O)C[C@H](O[C@H]2O[C@H](CO)[C@@H](O)C2O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(\C)=C\C1=CSC(C)=N1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C31H47NO9S/c1-17-11-9-7-8-10-12-22(18(2)13-21-16-42-20(4)32-21)39-25(34)14-24(31(5,6)29(38)19(3)26(17)35)41-30-28(37)27(36)23(15-33)40-30/h8,10,13,16-17,19,22-24,26-28,30,33,35-37H,7,9,11-12,14-15H2,1-6H3/b10-8-,18-13+/t17-,19+,22-,23+,24-,26-,27+,28?,30+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | RJLGVVVYCIMPMK-DAZWEYQJSA-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 | NPA014441 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78437991 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139587106 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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