Showing NP-Card for Epothilone D1 (NP0003753)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:54:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003753 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Epothilone D1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Epothilone D1 is found in Sorangium. Based on a literature review very few articles have been published on (4S,7R,8S,9S,15Z,18S)-4,8-dihydroxy-5,7,9,11,15-pentamethyl-18-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0003753 (Epothilone D1)
Mrv1652307012117483D
81 82 0 0 0 0 999 V2000
0.0631 -3.8804 -1.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5899 -3.4657 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4606 -2.4392 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9751 -2.0313 1.0749 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4379 -0.5820 1.1681 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7421 -0.3372 0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9343 -0.6382 -0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7266 0.1850 1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0777 0.4691 0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7769 -0.4699 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2050 0.3821 -0.4517 S 0 0 0 0 0 0 0 0 0 0 0 0
7.8400 1.8616 0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6427 3.1368 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6467 1.6238 0.8299 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4413 0.3253 0.9627 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2546 1.5680 0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5226 2.6670 1.0807 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6263 1.7354 -0.8369 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0113 3.0699 -1.0354 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4047 4.0536 -0.1392 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4823 3.0992 -1.1101 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9665 4.5526 -0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1668 2.3615 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5723 1.9639 0.9528 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6224 2.0744 -0.0946 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3552 3.2030 0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9051 0.8017 0.6596 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9392 0.9459 1.5880 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2015 -0.3663 -0.2487 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8411 0.0620 -1.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9304 -1.0915 -0.5510 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9021 -2.5115 -0.0552 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2409 -3.0081 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9078 -2.7012 1.0711 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3986 -4.1002 1.0352 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1129 -4.2092 0.9088 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7402 -4.6296 -1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8895 -4.3616 -2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3292 -2.9980 -2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7075 -1.9968 -1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8471 -2.6509 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1467 -2.0931 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6645 -0.5116 2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8285 -0.0957 -1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0963 -0.1837 -1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0989 -1.7044 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5750 0.4339 2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4541 -1.5006 -0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9738 3.8946 0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9023 3.3703 -0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5571 2.9423 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1810 0.9654 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4029 1.4738 -1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3752 3.4358 -2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3673 4.9311 -0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8495 2.7392 -2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7222 4.8998 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4866 5.2018 -1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0481 4.5803 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9902 2.0098 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6309 3.8952 1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0104 3.7349 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0318 2.8503 1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0076 0.5017 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8367 0.8813 1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9584 -0.9968 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0331 0.3105 -2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3105 -0.8794 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6162 0.8164 -1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7224 -1.1009 -1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0321 -0.5691 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6204 -3.2110 -0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4972 -2.5931 1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0277 -2.9531 -0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0834 -4.1127 0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4321 -2.4618 2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1272 -1.9298 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7144 -4.5965 1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8372 -4.7030 0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6431 -4.0407 1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2867 -5.3044 0.6721 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 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 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
12 14 2 0 0 0 0
5 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 2 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 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 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 2 1 0 0 0 0
14 9 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
3 40 1 0 0 0 0
4 41 1 0 0 0 0
4 42 1 0 0 0 0
5 43 1 1 0 0 0
7 44 1 0 0 0 0
7 45 1 0 0 0 0
7 46 1 0 0 0 0
8 47 1 0 0 0 0
10 48 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
13 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 6 0 0 0
20 55 1 0 0 0 0
21 56 1 6 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
25 60 1 6 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 1 0 0 0
28 65 1 0 0 0 0
29 66 1 1 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 6 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
M END
3D MOL for NP0003753 (Epothilone D1)
RDKit 3D
81 82 0 0 0 0 0 0 0 0999 V2000
0.0631 -3.8804 -1.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5899 -3.4657 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4606 -2.4392 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9751 -2.0313 1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4379 -0.5820 1.1681 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7421 -0.3372 0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9343 -0.6382 -0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7266 0.1850 1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0777 0.4691 0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7769 -0.4699 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2050 0.3821 -0.4517 S 0 0 0 0 0 0 0 0 0 0 0 0
7.8400 1.8616 0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6427 3.1368 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6467 1.6238 0.8299 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4413 0.3253 0.9627 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2546 1.5680 0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5226 2.6670 1.0807 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6263 1.7354 -0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0113 3.0699 -1.0354 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4047 4.0536 -0.1392 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4823 3.0992 -1.1101 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9665 4.5526 -0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1668 2.3615 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5723 1.9639 0.9528 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6224 2.0744 -0.0946 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3552 3.2030 0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9051 0.8017 0.6596 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9392 0.9459 1.5880 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2015 -0.3663 -0.2487 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8411 0.0620 -1.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9304 -1.0915 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9021 -2.5115 -0.0552 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2409 -3.0081 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9078 -2.7012 1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3986 -4.1002 1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1129 -4.2092 0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7402 -4.6296 -1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8895 -4.3616 -2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3292 -2.9980 -2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7075 -1.9968 -1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8471 -2.6509 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1467 -2.0931 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6645 -0.5116 2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8285 -0.0957 -1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0963 -0.1837 -1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0989 -1.7044 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5750 0.4339 2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4541 -1.5006 -0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9738 3.8946 0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9023 3.3703 -0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5571 2.9423 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1810 0.9654 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4029 1.4738 -1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3752 3.4358 -2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3673 4.9311 -0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8495 2.7392 -2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7222 4.8998 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4866 5.2018 -1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0481 4.5803 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9902 2.0098 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6309 3.8952 1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0104 3.7349 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0318 2.8503 1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0076 0.5017 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8367 0.8813 1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9584 -0.9968 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0331 0.3105 -2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3105 -0.8794 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6162 0.8164 -1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7224 -1.1009 -1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0321 -0.5691 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6204 -3.2110 -0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4972 -2.5931 1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0277 -2.9531 -0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0834 -4.1127 0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4321 -2.4618 2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1272 -1.9298 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7144 -4.5965 1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8372 -4.7030 0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6431 -4.0407 1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2867 -5.3044 0.6721 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 1 0
5 6 1 0
6 7 1 0
6 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 1 0
12 14 2 0
5 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
21 22 1 0
21 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
35 36 1 0
36 2 1 0
14 9 1 0
1 37 1 0
1 38 1 0
1 39 1 0
3 40 1 0
4 41 1 0
4 42 1 0
5 43 1 1
7 44 1 0
7 45 1 0
7 46 1 0
8 47 1 0
10 48 1 0
13 49 1 0
13 50 1 0
13 51 1 0
18 52 1 0
18 53 1 0
19 54 1 6
20 55 1 0
21 56 1 6
22 57 1 0
22 58 1 0
22 59 1 0
25 60 1 6
26 61 1 0
26 62 1 0
26 63 1 0
27 64 1 1
28 65 1 0
29 66 1 1
30 67 1 0
30 68 1 0
30 69 1 0
31 70 1 0
31 71 1 0
32 72 1 6
33 73 1 0
33 74 1 0
33 75 1 0
34 76 1 0
34 77 1 0
35 78 1 0
35 79 1 0
36 80 1 0
36 81 1 0
M END
3D SDF for NP0003753 (Epothilone D1)
Mrv1652307012117483D
81 82 0 0 0 0 999 V2000
0.0631 -3.8804 -1.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5899 -3.4657 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4606 -2.4392 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9751 -2.0313 1.0749 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4379 -0.5820 1.1681 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7421 -0.3372 0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9343 -0.6382 -0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7266 0.1850 1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0777 0.4691 0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7769 -0.4699 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2050 0.3821 -0.4517 S 0 0 0 0 0 0 0 0 0 0 0 0
7.8400 1.8616 0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6427 3.1368 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6467 1.6238 0.8299 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4413 0.3253 0.9627 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2546 1.5680 0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5226 2.6670 1.0807 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6263 1.7354 -0.8369 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0113 3.0699 -1.0354 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4047 4.0536 -0.1392 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4823 3.0992 -1.1101 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9665 4.5526 -0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1668 2.3615 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5723 1.9639 0.9528 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6224 2.0744 -0.0946 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3552 3.2030 0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9051 0.8017 0.6596 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9392 0.9459 1.5880 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2015 -0.3663 -0.2487 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8411 0.0620 -1.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9304 -1.0915 -0.5510 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9021 -2.5115 -0.0552 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2409 -3.0081 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9078 -2.7012 1.0711 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3986 -4.1002 1.0352 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1129 -4.2092 0.9088 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7402 -4.6296 -1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8895 -4.3616 -2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3292 -2.9980 -2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7075 -1.9968 -1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8471 -2.6509 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1467 -2.0931 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6645 -0.5116 2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8285 -0.0957 -1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0963 -0.1837 -1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0989 -1.7044 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5750 0.4339 2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4541 -1.5006 -0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9738 3.8946 0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9023 3.3703 -0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5571 2.9423 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1810 0.9654 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4029 1.4738 -1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3752 3.4358 -2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3673 4.9311 -0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8495 2.7392 -2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7222 4.8998 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4866 5.2018 -1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0481 4.5803 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9902 2.0098 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6309 3.8952 1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0104 3.7349 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0318 2.8503 1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0076 0.5017 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8367 0.8813 1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9584 -0.9968 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0331 0.3105 -2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3105 -0.8794 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6162 0.8164 -1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7224 -1.1009 -1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0321 -0.5691 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6204 -3.2110 -0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4972 -2.5931 1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0277 -2.9531 -0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0834 -4.1127 0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4321 -2.4618 2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1272 -1.9298 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7144 -4.5965 1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8372 -4.7030 0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6431 -4.0407 1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2867 -5.3044 0.6721 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 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 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
12 14 2 0 0 0 0
5 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 2 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 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 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 2 1 0 0 0 0
14 9 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
3 40 1 0 0 0 0
4 41 1 0 0 0 0
4 42 1 0 0 0 0
5 43 1 1 0 0 0
7 44 1 0 0 0 0
7 45 1 0 0 0 0
7 46 1 0 0 0 0
8 47 1 0 0 0 0
10 48 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
13 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 6 0 0 0
20 55 1 0 0 0 0
21 56 1 6 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
25 60 1 6 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 1 0 0 0
28 65 1 0 0 0 0
29 66 1 1 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 6 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003753
> <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])[H])\C([H])([H])[H])C([H])([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C(=O)[C@@]1([H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C29H45NO5S/c1-17-9-8-10-18(2)13-20(4)28(33)22(6)29(34)21(5)25(31)15-27(32)35-26(12-11-17)19(3)14-24-16-36-23(7)30-24/h11,14,16,18,20-22,25-26,28,31,33H,8-10,12-13,15H2,1-7H3/b17-11-,19-14+/t18-,20+,21+,22-,25+,26+,28+/m1/s1
> <INCHI_KEY>
LUSOGNSOTZPASB-MHIRMNDESA-N
> <FORMULA>
C29H45NO5S
> <MOLECULAR_WEIGHT>
519.74
> <EXACT_MASS>
519.301844727
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
81
> <JCHEM_AVERAGE_POLARIZABILITY>
59.35927352045509
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S,5S,7R,8S,9S,11R,15Z,18S)-4,8-dihydroxy-5,7,9,11,15-pentamethyl-18-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione
> <ALOGPS_LOGP>
5.13
> <JCHEM_LOGP>
5.716451396999998
> <ALOGPS_LOGS>
-5.56
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.827986596501663
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.203239462136683
> <JCHEM_PKA_STRONGEST_BASIC>
2.7263000319259025
> <JCHEM_POLAR_SURFACE_AREA>
96.72000000000001
> <JCHEM_REFRACTIVITY>
145.29269999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.44e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4S,5S,7R,8S,9S,11R,15Z,18S)-4,8-dihydroxy-5,7,9,11,15-pentamethyl-18-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003753 (Epothilone D1)
RDKit 3D
81 82 0 0 0 0 0 0 0 0999 V2000
0.0631 -3.8804 -1.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5899 -3.4657 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4606 -2.4392 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9751 -2.0313 1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4379 -0.5820 1.1681 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7421 -0.3372 0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9343 -0.6382 -0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7266 0.1850 1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0777 0.4691 0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7769 -0.4699 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2050 0.3821 -0.4517 S 0 0 0 0 0 0 0 0 0 0 0 0
7.8400 1.8616 0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6427 3.1368 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6467 1.6238 0.8299 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4413 0.3253 0.9627 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2546 1.5680 0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5226 2.6670 1.0807 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6263 1.7354 -0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0113 3.0699 -1.0354 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4047 4.0536 -0.1392 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4823 3.0992 -1.1101 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9665 4.5526 -0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1668 2.3615 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5723 1.9639 0.9528 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6224 2.0744 -0.0946 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3552 3.2030 0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9051 0.8017 0.6596 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9392 0.9459 1.5880 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2015 -0.3663 -0.2487 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8411 0.0620 -1.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9304 -1.0915 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9021 -2.5115 -0.0552 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2409 -3.0081 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9078 -2.7012 1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3986 -4.1002 1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1129 -4.2092 0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7402 -4.6296 -1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8895 -4.3616 -2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3292 -2.9980 -2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7075 -1.9968 -1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8471 -2.6509 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1467 -2.0931 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6645 -0.5116 2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8285 -0.0957 -1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0963 -0.1837 -1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0989 -1.7044 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5750 0.4339 2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4541 -1.5006 -0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9738 3.8946 0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9023 3.3703 -0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5571 2.9423 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1810 0.9654 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4029 1.4738 -1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3752 3.4358 -2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3673 4.9311 -0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8495 2.7392 -2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7222 4.8998 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4866 5.2018 -1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0481 4.5803 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9902 2.0098 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6309 3.8952 1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0104 3.7349 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0318 2.8503 1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0076 0.5017 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8367 0.8813 1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9584 -0.9968 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0331 0.3105 -2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3105 -0.8794 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6162 0.8164 -1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7224 -1.1009 -1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0321 -0.5691 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6204 -3.2110 -0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4972 -2.5931 1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0277 -2.9531 -0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0834 -4.1127 0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4321 -2.4618 2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1272 -1.9298 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7144 -4.5965 1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8372 -4.7030 0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6431 -4.0407 1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2867 -5.3044 0.6721 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 1 0
5 6 1 0
6 7 1 0
6 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 1 0
12 14 2 0
5 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
21 22 1 0
21 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
35 36 1 0
36 2 1 0
14 9 1 0
1 37 1 0
1 38 1 0
1 39 1 0
3 40 1 0
4 41 1 0
4 42 1 0
5 43 1 1
7 44 1 0
7 45 1 0
7 46 1 0
8 47 1 0
10 48 1 0
13 49 1 0
13 50 1 0
13 51 1 0
18 52 1 0
18 53 1 0
19 54 1 6
20 55 1 0
21 56 1 6
22 57 1 0
22 58 1 0
22 59 1 0
25 60 1 6
26 61 1 0
26 62 1 0
26 63 1 0
27 64 1 1
28 65 1 0
29 66 1 1
30 67 1 0
30 68 1 0
30 69 1 0
31 70 1 0
31 71 1 0
32 72 1 6
33 73 1 0
33 74 1 0
33 75 1 0
34 76 1 0
34 77 1 0
35 78 1 0
35 79 1 0
36 80 1 0
36 81 1 0
M END
PDB for NP0003753 (Epothilone D1)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 0.063 -3.880 -1.616 0.00 0.00 C+0 HETATM 2 C UNK 0 0.590 -3.466 -0.265 0.00 0.00 C+0 HETATM 3 C UNK 0 1.461 -2.439 -0.224 0.00 0.00 C+0 HETATM 4 C UNK 0 1.975 -2.031 1.075 0.00 0.00 C+0 HETATM 5 C UNK 0 2.438 -0.582 1.168 0.00 0.00 C+0 HETATM 6 C UNK 0 3.742 -0.337 0.514 0.00 0.00 C+0 HETATM 7 C UNK 0 3.934 -0.638 -0.933 0.00 0.00 C+0 HETATM 8 C UNK 0 4.727 0.185 1.213 0.00 0.00 C+0 HETATM 9 C UNK 0 6.078 0.469 0.660 0.00 0.00 C+0 HETATM 10 C UNK 0 6.777 -0.470 -0.067 0.00 0.00 C+0 HETATM 11 S UNK 0 8.205 0.382 -0.452 0.00 0.00 S+0 HETATM 12 C UNK 0 7.840 1.862 0.320 0.00 0.00 C+0 HETATM 13 C UNK 0 8.643 3.137 0.418 0.00 0.00 C+0 HETATM 14 N UNK 0 6.647 1.624 0.830 0.00 0.00 N+0 HETATM 15 O UNK 0 1.441 0.325 0.963 0.00 0.00 O+0 HETATM 16 C UNK 0 1.255 1.568 0.526 0.00 0.00 C+0 HETATM 17 O UNK 0 1.523 2.667 1.081 0.00 0.00 O+0 HETATM 18 C UNK 0 0.626 1.735 -0.837 0.00 0.00 C+0 HETATM 19 C UNK 0 0.011 3.070 -1.035 0.00 0.00 C+0 HETATM 20 O UNK 0 0.405 4.054 -0.139 0.00 0.00 O+0 HETATM 21 C UNK 0 -1.482 3.099 -1.110 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.966 4.553 -0.999 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.167 2.361 -0.027 0.00 0.00 C+0 HETATM 24 O UNK 0 -1.572 1.964 0.953 0.00 0.00 O+0 HETATM 25 C UNK 0 -3.622 2.074 -0.095 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.355 3.203 0.615 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.905 0.802 0.660 0.00 0.00 C+0 HETATM 28 O UNK 0 -4.939 0.946 1.588 0.00 0.00 O+0 HETATM 29 C UNK 0 -4.202 -0.366 -0.249 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.841 0.062 -1.560 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.930 -1.091 -0.551 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.902 -2.511 -0.055 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.241 -3.008 0.450 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.908 -2.701 1.071 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.399 -4.100 1.035 0.00 0.00 C+0 HETATM 36 C UNK 0 0.113 -4.209 0.909 0.00 0.00 C+0 HETATM 37 H UNK 0 -0.740 -4.630 -1.504 0.00 0.00 H+0 HETATM 38 H UNK 0 0.890 -4.362 -2.177 0.00 0.00 H+0 HETATM 39 H UNK 0 -0.329 -2.998 -2.166 0.00 0.00 H+0 HETATM 40 H UNK 0 1.708 -1.997 -1.191 0.00 0.00 H+0 HETATM 41 H UNK 0 2.847 -2.651 1.413 0.00 0.00 H+0 HETATM 42 H UNK 0 1.147 -2.093 1.843 0.00 0.00 H+0 HETATM 43 H UNK 0 2.664 -0.512 2.298 0.00 0.00 H+0 HETATM 44 H UNK 0 4.829 -0.096 -1.341 0.00 0.00 H+0 HETATM 45 H UNK 0 3.096 -0.184 -1.538 0.00 0.00 H+0 HETATM 46 H UNK 0 4.099 -1.704 -1.149 0.00 0.00 H+0 HETATM 47 H UNK 0 4.575 0.434 2.251 0.00 0.00 H+0 HETATM 48 H UNK 0 6.454 -1.501 -0.309 0.00 0.00 H+0 HETATM 49 H UNK 0 7.974 3.895 0.837 0.00 0.00 H+0 HETATM 50 H UNK 0 8.902 3.370 -0.654 0.00 0.00 H+0 HETATM 51 H UNK 0 9.557 2.942 1.006 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.181 0.965 -0.951 0.00 0.00 H+0 HETATM 53 H UNK 0 1.403 1.474 -1.564 0.00 0.00 H+0 HETATM 54 H UNK 0 0.375 3.436 -2.044 0.00 0.00 H+0 HETATM 55 H UNK 0 0.367 4.931 -0.569 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.849 2.739 -2.090 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.722 4.900 0.040 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.487 5.202 -1.737 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.048 4.580 -1.186 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.990 2.010 -1.138 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.631 3.895 1.114 0.00 0.00 H+0 HETATM 62 H UNK 0 -5.010 3.735 -0.115 0.00 0.00 H+0 HETATM 63 H UNK 0 -5.032 2.850 1.413 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.008 0.502 1.276 0.00 0.00 H+0 HETATM 65 H UNK 0 -5.837 0.881 1.174 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.958 -0.997 0.260 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.033 0.311 -2.262 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.311 -0.879 -1.970 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.616 0.816 -1.443 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.722 -1.101 -1.648 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.032 -0.569 -0.109 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.620 -3.211 -0.869 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.497 -2.593 1.439 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.028 -2.953 -0.307 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.083 -4.113 0.633 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.432 -2.462 2.045 0.00 0.00 H+0 HETATM 77 H UNK 0 -1.127 -1.930 0.982 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.714 -4.596 1.976 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.837 -4.703 0.214 0.00 0.00 H+0 HETATM 80 H UNK 0 0.643 -4.041 1.842 0.00 0.00 H+0 HETATM 81 H UNK 0 0.287 -5.304 0.672 0.00 0.00 H+0 CONECT 1 2 37 38 39 CONECT 2 1 3 36 CONECT 3 2 4 40 CONECT 4 3 5 41 42 CONECT 5 4 6 15 43 CONECT 6 5 7 8 CONECT 7 6 44 45 46 CONECT 8 6 9 47 CONECT 9 8 10 14 CONECT 10 9 11 48 CONECT 11 10 12 CONECT 12 11 13 14 CONECT 13 12 49 50 51 CONECT 14 12 9 CONECT 15 5 16 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 52 53 CONECT 19 18 20 21 54 CONECT 20 19 55 CONECT 21 19 22 23 56 CONECT 22 21 57 58 59 CONECT 23 21 24 25 CONECT 24 23 CONECT 25 23 26 27 60 CONECT 26 25 61 62 63 CONECT 27 25 28 29 64 CONECT 28 27 65 CONECT 29 27 30 31 66 CONECT 30 29 67 68 69 CONECT 31 29 32 70 71 CONECT 32 31 33 34 72 CONECT 33 32 73 74 75 CONECT 34 32 35 76 77 CONECT 35 34 36 78 79 CONECT 36 35 2 80 81 CONECT 37 1 CONECT 38 1 CONECT 39 1 CONECT 40 3 CONECT 41 4 CONECT 42 4 CONECT 43 5 CONECT 44 7 CONECT 45 7 CONECT 46 7 CONECT 47 8 CONECT 48 10 CONECT 49 13 CONECT 50 13 CONECT 51 13 CONECT 52 18 CONECT 53 18 CONECT 54 19 CONECT 55 20 CONECT 56 21 CONECT 57 22 CONECT 58 22 CONECT 59 22 CONECT 60 25 CONECT 61 26 CONECT 62 26 CONECT 63 26 CONECT 64 27 CONECT 65 28 CONECT 66 29 CONECT 67 30 CONECT 68 30 CONECT 69 30 CONECT 70 31 CONECT 71 31 CONECT 72 32 CONECT 73 33 CONECT 74 33 CONECT 75 33 CONECT 76 34 CONECT 77 34 CONECT 78 35 CONECT 79 35 CONECT 80 36 CONECT 81 36 MASTER 0 0 0 0 0 0 0 0 81 0 164 0 END SMILES for NP0003753 (Epothilone D1)[H]O[C@@]1([H])C([H])([H])C(=O)O[C@]([H])(C(=C(/[H])C2=C([H])SC(=N2)C([H])([H])[H])\C([H])([H])[H])C([H])([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C(=O)[C@@]1([H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0003753 (Epothilone D1)InChI=1S/C29H45NO5S/c1-17-9-8-10-18(2)13-20(4)28(33)22(6)29(34)21(5)25(31)15-27(32)35-26(12-11-17)19(3)14-24-16-36-23(7)30-24/h11,14,16,18,20-22,25-26,28,31,33H,8-10,12-13,15H2,1-7H3/b17-11-,19-14+/t18-,20+,21+,22-,25+,26+,28+/m1/s1 3D Structure for NP0003753 (Epothilone D1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C29H45NO5S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 519.7400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 519.30184 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4S,5S,7R,8S,9S,11R,15Z,18S)-4,8-dihydroxy-5,7,9,11,15-pentamethyl-18-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4S,5S,7R,8S,9S,11R,15Z,18S)-4,8-dihydroxy-5,7,9,11,15-pentamethyl-18-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1CCC\C(C)=C/C[C@H](OC(=O)C[C@H](O)C(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C1)C(\C)=C\C1=CSC(C)=N1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C29H45NO5S/c1-17-9-8-10-18(2)13-20(4)28(33)22(6)29(34)21(5)25(31)15-27(32)35-26(12-11-17)19(3)14-24-16-36-23(7)30-24/h11,14,16,18,20-22,25-26,28,31,33H,8-10,12-13,15H2,1-7H3/b17-11-,19-14+/t18?,20-,21?,22+,25-,26-,28-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LUSOGNSOTZPASB-MHIRMNDESA-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 | NPA001718 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 10343097 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 23242269 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
