Showing NP-Card for 02-3D (NP0011173)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 20:57:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:08:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011173 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 02-3D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 02-3D is found in Streptomyces avellaneus, Streptomyces and Streptomyces avellaneus 1999/2/3. 02-3D was first documented in 1990 (PMID: 2307622). Based on a literature review very few articles have been published on (2R,3R,4R,6S)-6-{[(2R,3S,4R,6R)-6-{[(2R,3S,4R,6R)-6-{[(2R,3S)-3-[(1S,3R,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-6-{[(2R,4R,5R,6R)-5-hydroxy-4-{[(2S,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-7-methyl-1-oxo-1,2,3,4-tetrahydroanthracen-2-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl acetate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011173 (02-3D)
Mrv1652307012121373D
160167 0 0 0 0 999 V2000
-1.9296 -4.9600 -3.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4763 -4.1986 -2.2052 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2222 -3.6381 -2.4018 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8079 -4.1969 -1.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9542 -3.8287 -1.6137 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5126 -5.2517 -0.4895 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8178 -5.5633 -0.4238 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0306 -4.8731 0.8558 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4461 -3.6351 1.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8422 -5.9102 1.7846 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2792 -2.1509 -2.5714 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0488 -1.4918 -2.7983 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7511 -0.9813 -1.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1177 -0.9686 -1.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7325 -0.4888 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0863 -0.5139 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7781 -0.0676 0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0683 -0.1453 0.9867 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2812 -0.0753 1.4943 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8225 1.3573 1.3271 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5280 1.5561 0.0269 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9080 1.6991 0.1963 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3735 2.9688 -0.1176 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1721 3.5118 1.0435 C 0 0 2 0 0 0 0 0 0 0 0 0
12.9583 4.7301 0.7405 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1807 4.6255 1.4554 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3308 4.9606 -0.6820 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6053 4.4647 -0.9459 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4531 5.5039 -1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3398 4.3150 -1.5864 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6556 4.4926 -3.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2580 2.9558 -1.2220 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2494 0.5007 -0.9840 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0280 0.8480 -1.6064 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0961 -0.8827 -0.4319 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0829 -1.7930 -1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2328 -0.9592 0.9573 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0045 0.4216 2.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5770 0.9751 3.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6087 0.4528 1.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8780 0.9519 2.9300 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9656 0.0027 0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5987 0.0117 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7728 0.4819 1.5665 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0074 -0.4819 -0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4395 -0.4511 -0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0710 0.3961 -0.0623 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1479 -1.3610 -1.6844 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1472 -2.0142 -0.9642 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4256 -1.8233 -1.4403 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2516 -0.8037 -0.6685 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9321 -1.4055 0.5449 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2276 -1.7996 0.2407 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1916 -0.9858 0.7799 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0003 -1.7992 1.8082 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4862 -1.4554 1.5842 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6767 -0.1072 1.3499 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5002 0.4402 2.3160 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8744 1.6548 2.9124 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4846 2.6401 1.8071 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6293 4.0761 2.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1744 2.4169 1.3992 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4513 2.4421 0.6741 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.6046 3.6839 -0.0259 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3362 3.7318 -1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4539 4.9323 -2.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9685 2.6472 -1.9254 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7788 2.0697 1.2882 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.9488 2.2799 0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7165 0.7524 1.6712 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8434 -2.1589 0.2706 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.0874 -1.7293 -0.1656 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7783 -1.7037 -0.7310 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4727 -1.3014 -2.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1357 -0.5884 -0.1693 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1344 -2.5885 0.9624 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6857 -3.2239 2.0465 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9837 -3.5970 -0.1651 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1053 -4.6123 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1345 -2.9892 -1.4285 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0207 -4.3623 -4.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3153 -5.8317 -3.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9314 -5.3509 -2.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0633 -4.0341 -3.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0462 -6.1818 -0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0680 -5.8778 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1569 -4.7622 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2814 -3.8589 2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2298 -2.9881 1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0599 -3.0291 0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6844 -6.2282 2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7789 -2.0020 -3.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8688 -0.5892 -3.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7162 -2.1281 -3.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7314 -1.3493 -2.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6517 -0.9142 -0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3065 -0.2633 2.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4519 1.5473 2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9566 2.0431 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1848 2.5360 -0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5453 3.6164 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8498 2.6912 1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4529 3.7536 1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4087 5.6264 1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5595 3.7102 1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3218 6.0890 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4638 6.1919 -0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1176 6.0538 -2.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4438 5.0822 -1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3429 4.7919 -1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3054 3.6820 -3.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0339 5.4972 -3.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6911 4.3955 -3.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9891 0.5107 -1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9964 0.5246 -2.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0677 -1.2973 -0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2748 -1.3565 -2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0053 -1.9397 -0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5942 -2.7665 -1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1247 2.0088 3.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6558 1.1734 3.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2482 0.4129 4.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3096 1.2716 3.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8641 0.8619 2.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7641 -0.6866 -2.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4109 -1.3753 -2.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1114 -0.5312 -1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6474 0.0679 -0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9354 -0.5659 1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7734 -0.1106 1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6821 -1.5974 2.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9119 -2.8700 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0274 -1.8580 2.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7124 -0.3257 3.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5693 2.0797 3.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9623 1.3327 3.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5058 4.7286 1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6894 4.2085 2.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9267 4.3138 3.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6314 3.2154 1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1074 1.6526 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4388 5.8816 -1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6212 5.0125 -2.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4186 4.9084 -2.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9595 2.6732 2.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8781 2.3423 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8781 3.2592 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0829 1.4542 -0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8877 -3.2520 0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0549 -0.8132 -0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0689 -2.5074 -0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7241 -0.2196 -1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7667 -1.4134 -2.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3377 -1.9445 -2.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0925 -2.2614 1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6310 -3.4522 1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0478 -4.1442 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0451 -5.3565 -0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0398 -5.1386 0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0577 -4.0636 -0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 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
3 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
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 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
24 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
28 29 1 0 0 0 0
27 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
21 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
17 38 2 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 6 0 0 0
60 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 2 0 0 0 0
63 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
56 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
52 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
48 11 1 0 0 0 0
80 50 1 0 0 0 0
45 13 1 0 0 0 0
75 54 1 0 0 0 0
42 15 1 0 0 0 0
70 58 1 0 0 0 0
37 19 1 0 0 0 0
32 23 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
3 84 1 6 0 0 0
6 85 1 6 0 0 0
7 86 1 0 0 0 0
8 87 1 6 0 0 0
9 88 1 0 0 0 0
9 89 1 0 0 0 0
9 90 1 0 0 0 0
10 91 1 0 0 0 0
11 92 1 6 0 0 0
12 93 1 0 0 0 0
12 94 1 0 0 0 0
14 95 1 0 0 0 0
16 96 1 0 0 0 0
19 97 1 1 0 0 0
20 98 1 0 0 0 0
20 99 1 0 0 0 0
21100 1 6 0 0 0
23101 1 6 0 0 0
24102 1 0 0 0 0
24103 1 0 0 0 0
25104 1 1 0 0 0
26105 1 0 0 0 0
27106 1 6 0 0 0
29107 1 0 0 0 0
29108 1 0 0 0 0
29109 1 0 0 0 0
30110 1 6 0 0 0
31111 1 0 0 0 0
31112 1 0 0 0 0
31113 1 0 0 0 0
33114 1 6 0 0 0
34115 1 0 0 0 0
35116 1 1 0 0 0
36117 1 0 0 0 0
36118 1 0 0 0 0
36119 1 0 0 0 0
39120 1 0 0 0 0
39121 1 0 0 0 0
39122 1 0 0 0 0
41123 1 0 0 0 0
44124 1 0 0 0 0
48125 1 6 0 0 0
50126 1 6 0 0 0
51127 1 0 0 0 0
51128 1 0 0 0 0
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54130 1 1 0 0 0
55131 1 0 0 0 0
55132 1 0 0 0 0
56133 1 1 0 0 0
58134 1 1 0 0 0
59135 1 0 0 0 0
59136 1 0 0 0 0
61137 1 0 0 0 0
61138 1 0 0 0 0
61139 1 0 0 0 0
62140 1 0 0 0 0
63141 1 6 0 0 0
66142 1 0 0 0 0
66143 1 0 0 0 0
66144 1 0 0 0 0
68145 1 1 0 0 0
69146 1 0 0 0 0
69147 1 0 0 0 0
69148 1 0 0 0 0
71149 1 1 0 0 0
72150 1 0 0 0 0
73151 1 6 0 0 0
74152 1 0 0 0 0
74153 1 0 0 0 0
74154 1 0 0 0 0
76155 1 1 0 0 0
77156 1 0 0 0 0
78157 1 6 0 0 0
79158 1 0 0 0 0
79159 1 0 0 0 0
79160 1 0 0 0 0
M END
3D MOL for NP0011173 (02-3D)
RDKit 3D
160167 0 0 0 0 0 0 0 0999 V2000
-1.9296 -4.9600 -3.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4763 -4.1986 -2.2052 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2222 -3.6381 -2.4018 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8079 -4.1969 -1.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9542 -3.8287 -1.6137 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5126 -5.2517 -0.4895 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8178 -5.5633 -0.4238 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0306 -4.8731 0.8558 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4461 -3.6351 1.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8422 -5.9102 1.7846 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2792 -2.1509 -2.5714 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0488 -1.4918 -2.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7511 -0.9813 -1.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1177 -0.9686 -1.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7325 -0.4888 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0863 -0.5139 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7781 -0.0676 0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0683 -0.1453 0.9867 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2812 -0.0753 1.4943 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8225 1.3573 1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5280 1.5561 0.0269 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9080 1.6991 0.1963 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3735 2.9688 -0.1176 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1721 3.5118 1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9583 4.7301 0.7405 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1807 4.6255 1.4554 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3308 4.9606 -0.6820 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6053 4.4647 -0.9459 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4531 5.5039 -1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3398 4.3150 -1.5864 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6556 4.4926 -3.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2580 2.9558 -1.2220 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2494 0.5007 -0.9840 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0280 0.8480 -1.6064 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0961 -0.8827 -0.4319 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0829 -1.7930 -1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2328 -0.9592 0.9573 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0045 0.4216 2.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5770 0.9751 3.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6087 0.4528 1.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8780 0.9519 2.9300 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9656 0.0027 0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5987 0.0117 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0074 -0.4819 -0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.3096 1.2716 3.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
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79159 1 0
79160 1 0
M END
3D SDF for NP0011173 (02-3D)
Mrv1652307012121373D
160167 0 0 0 0 999 V2000
-1.9296 -4.9600 -3.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.7325 -0.4888 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0863 -0.5139 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.2812 -0.0753 1.4943 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.0045 0.4216 2.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9656 0.0027 0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5987 0.0117 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.5693 2.0797 3.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9623 1.3327 3.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5058 4.7286 1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.4388 5.8816 -1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6212 5.0125 -2.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4186 4.9084 -2.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9595 2.6732 2.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8781 2.3423 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.0549 -0.8132 -0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.3377 -1.9445 -2.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0925 -2.2614 1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0577 -4.0636 -0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
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49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
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53 54 1 0 0 0 0
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58 59 1 0 0 0 0
59 60 1 0 0 0 0
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60 63 1 0 0 0 0
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64 65 1 0 0 0 0
65 66 1 0 0 0 0
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68 69 1 0 0 0 0
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56 71 1 0 0 0 0
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73 75 1 0 0 0 0
52 76 1 0 0 0 0
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75 54 1 0 0 0 0
42 15 1 0 0 0 0
70 58 1 0 0 0 0
37 19 1 0 0 0 0
32 23 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
3 84 1 6 0 0 0
6 85 1 6 0 0 0
7 86 1 0 0 0 0
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9 89 1 0 0 0 0
9 90 1 0 0 0 0
10 91 1 0 0 0 0
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14 95 1 0 0 0 0
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20 98 1 0 0 0 0
20 99 1 0 0 0 0
21100 1 6 0 0 0
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25104 1 1 0 0 0
26105 1 0 0 0 0
27106 1 6 0 0 0
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29108 1 0 0 0 0
29109 1 0 0 0 0
30110 1 6 0 0 0
31111 1 0 0 0 0
31112 1 0 0 0 0
31113 1 0 0 0 0
33114 1 6 0 0 0
34115 1 0 0 0 0
35116 1 1 0 0 0
36117 1 0 0 0 0
36118 1 0 0 0 0
36119 1 0 0 0 0
39120 1 0 0 0 0
39121 1 0 0 0 0
39122 1 0 0 0 0
41123 1 0 0 0 0
44124 1 0 0 0 0
48125 1 6 0 0 0
50126 1 6 0 0 0
51127 1 0 0 0 0
51128 1 0 0 0 0
52129 1 1 0 0 0
54130 1 1 0 0 0
55131 1 0 0 0 0
55132 1 0 0 0 0
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58134 1 1 0 0 0
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59136 1 0 0 0 0
61137 1 0 0 0 0
61138 1 0 0 0 0
61139 1 0 0 0 0
62140 1 0 0 0 0
63141 1 6 0 0 0
66142 1 0 0 0 0
66143 1 0 0 0 0
66144 1 0 0 0 0
68145 1 1 0 0 0
69146 1 0 0 0 0
69147 1 0 0 0 0
69148 1 0 0 0 0
71149 1 1 0 0 0
72150 1 0 0 0 0
73151 1 6 0 0 0
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74154 1 0 0 0 0
76155 1 1 0 0 0
77156 1 0 0 0 0
78157 1 6 0 0 0
79158 1 0 0 0 0
79159 1 0 0 0 0
79160 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011173
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C2C(=O)[C@]([H])(O[C@@]3([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[C@@]4([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C5([H])[H])C4([H])[H])C3([H])[H])[C@@]([H])(C([H])([H])C2=C([H])C2=C([H])C(O[C@@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]([H])(O[H])C4([H])[H])C3([H])[H])=C(C(O[H])=C12)C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C(=O)[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C55H80O25/c1-20-32(76-37-16-33(45(61)22(3)70-37)77-36-15-31(58)51(68-10)25(6)73-36)14-29-12-28-13-30(52(69-11)50(66)44(60)21(2)56)53(49(65)42(28)48(64)41(29)43(20)59)80-39-18-34(46(62)24(5)72-39)78-38-17-35(47(63)23(4)71-38)79-40-19-55(9,67)54(26(7)74-40)75-27(8)57/h12,14,21-26,30-31,33-40,44-47,51-54,56,58-64,67H,13,15-19H2,1-11H3/t21-,22-,23-,24-,25-,26-,30+,31-,33-,34-,35-,36+,37-,38-,39-,40+,44-,45-,46+,47+,51+,52+,53-,54-,55-/m1/s1
> <INCHI_KEY>
DPXBORGLESAKSY-IGFOJPASSA-N
> <FORMULA>
C55H80O25
> <MOLECULAR_WEIGHT>
1141.22
> <EXACT_MASS>
1140.498868076
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
160
> <JCHEM_AVERAGE_POLARIZABILITY>
118.69807115458185
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4R,6S)-6-{[(2R,3S,4R,6R)-6-{[(2R,3S,4R,6R)-6-{[(2R,3S)-3-[(1S,3R,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-6-{[(2R,4R,5R,6R)-5-hydroxy-4-{[(2S,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-7-methyl-1-oxo-1,2,3,4-tetrahydroanthracen-2-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl acetate
> <ALOGPS_LOGP>
1.12
> <JCHEM_LOGP>
3.1571427966666654
> <ALOGPS_LOGS>
-3.30
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.232318530917219
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.84010421989032
> <JCHEM_PKA_STRONGEST_BASIC>
-3.256465104483839
> <JCHEM_POLAR_SURFACE_AREA>
353.27000000000004
> <JCHEM_REFRACTIVITY>
270.9118000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.76e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,6S)-6-{[(2R,3S,4R,6R)-6-{[(2R,3S,4R,6R)-6-{[(2R,3S)-3-[(1S,3R,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-6-{[(2R,4R,5R,6R)-5-hydroxy-4-{[(2S,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011173 (02-3D)
RDKit 3D
160167 0 0 0 0 0 0 0 0999 V2000
-1.9296 -4.9600 -3.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4763 -4.1986 -2.2052 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2222 -3.6381 -2.4018 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8079 -4.1969 -1.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9542 -3.8287 -1.6137 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5126 -5.2517 -0.4895 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8178 -5.5633 -0.4238 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0306 -4.8731 0.8558 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4461 -3.6351 1.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8422 -5.9102 1.7846 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2792 -2.1509 -2.5714 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0488 -1.4918 -2.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7511 -0.9813 -1.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1177 -0.9686 -1.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7325 -0.4888 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0863 -0.5139 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7781 -0.0676 0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0683 -0.1453 0.9867 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2812 -0.0753 1.4943 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8225 1.3573 1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5280 1.5561 0.0269 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9080 1.6991 0.1963 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3735 2.9688 -0.1176 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1721 3.5118 1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9583 4.7301 0.7405 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1807 4.6255 1.4554 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3308 4.9606 -0.6820 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6053 4.4647 -0.9459 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4531 5.5039 -1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3398 4.3150 -1.5864 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6556 4.4926 -3.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2580 2.9558 -1.2220 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2494 0.5007 -0.9840 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0280 0.8480 -1.6064 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0961 -0.8827 -0.4319 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0829 -1.7930 -1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2328 -0.9592 0.9573 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0045 0.4216 2.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5770 0.9751 3.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6087 0.4528 1.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8780 0.9519 2.9300 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9656 0.0027 0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5987 0.0117 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7728 0.4819 1.5665 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0074 -0.4819 -0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4395 -0.4511 -0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0710 0.3961 -0.0623 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1479 -1.3610 -1.6844 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1472 -2.0142 -0.9642 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4256 -1.8233 -1.4403 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2516 -0.8037 -0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9321 -1.4055 0.5449 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2276 -1.7996 0.2407 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1916 -0.9858 0.7799 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0003 -1.7992 1.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4862 -1.4554 1.5842 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6767 -0.1072 1.3499 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5002 0.4402 2.3160 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8744 1.6548 2.9124 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4846 2.6401 1.8071 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6293 4.0761 2.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1744 2.4169 1.3992 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4513 2.4421 0.6741 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.6046 3.6839 -0.0259 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3362 3.7318 -1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4539 4.9323 -2.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9685 2.6472 -1.9254 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7788 2.0697 1.2882 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.9488 2.2799 0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7165 0.7524 1.6712 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8434 -2.1589 0.2706 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.0874 -1.7293 -0.1656 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7783 -1.7037 -0.7310 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4727 -1.3014 -2.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1357 -0.5884 -0.1693 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1344 -2.5885 0.9624 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6857 -3.2239 2.0465 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9837 -3.5970 -0.1651 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1053 -4.6123 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1345 -2.9892 -1.4285 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0207 -4.3623 -4.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3153 -5.8317 -3.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9314 -5.3509 -2.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0633 -4.0341 -3.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0462 -6.1818 -0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0680 -5.8778 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1569 -4.7622 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2814 -3.8589 2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2298 -2.9881 1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0599 -3.0291 0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6844 -6.2282 2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7789 -2.0020 -3.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8688 -0.5892 -3.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7162 -2.1281 -3.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7314 -1.3493 -2.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6517 -0.9142 -0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3065 -0.2633 2.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4519 1.5473 2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9566 2.0431 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1848 2.5360 -0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5453 3.6164 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8498 2.6912 1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4529 3.7536 1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4087 5.6264 1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5595 3.7102 1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3218 6.0890 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4638 6.1919 -0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1176 6.0538 -2.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4438 5.0822 -1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3429 4.7919 -1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3054 3.6820 -3.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0339 5.4972 -3.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6911 4.3955 -3.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9891 0.5107 -1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9964 0.5246 -2.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0677 -1.2973 -0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2748 -1.3565 -2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0053 -1.9397 -0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5942 -2.7665 -1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1247 2.0088 3.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6558 1.1734 3.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2482 0.4129 4.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3096 1.2716 3.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8641 0.8619 2.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7641 -0.6866 -2.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4109 -1.3753 -2.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1114 -0.5312 -1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6474 0.0679 -0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9354 -0.5659 1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7734 -0.1106 1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6821 -1.5974 2.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9119 -2.8700 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0274 -1.8580 2.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7124 -0.3257 3.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5693 2.0797 3.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9623 1.3327 3.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5058 4.7286 1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
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79160 1 0
M END
PDB for NP0011173 (02-3D)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 -1.930 -4.960 -3.255 0.00 0.00 C+0 HETATM 2 O UNK 0 -1.476 -4.199 -2.205 0.00 0.00 O+0 HETATM 3 C UNK 0 -0.222 -3.638 -2.402 0.00 0.00 C+0 HETATM 4 C UNK 0 0.808 -4.197 -1.529 0.00 0.00 C+0 HETATM 5 O UNK 0 1.954 -3.829 -1.614 0.00 0.00 O+0 HETATM 6 C UNK 0 0.513 -5.252 -0.490 0.00 0.00 C+0 HETATM 7 O UNK 0 -0.818 -5.563 -0.424 0.00 0.00 O+0 HETATM 8 C UNK 0 1.031 -4.873 0.856 0.00 0.00 C+0 HETATM 9 C UNK 0 0.446 -3.635 1.449 0.00 0.00 C+0 HETATM 10 O UNK 0 0.842 -5.910 1.785 0.00 0.00 O+0 HETATM 11 C UNK 0 -0.279 -2.151 -2.571 0.00 0.00 C+0 HETATM 12 C UNK 0 1.049 -1.492 -2.798 0.00 0.00 C+0 HETATM 13 C UNK 0 1.751 -0.981 -1.621 0.00 0.00 C+0 HETATM 14 C UNK 0 3.118 -0.969 -1.438 0.00 0.00 C+0 HETATM 15 C UNK 0 3.732 -0.489 -0.282 0.00 0.00 C+0 HETATM 16 C UNK 0 5.086 -0.514 -0.147 0.00 0.00 C+0 HETATM 17 C UNK 0 5.778 -0.068 0.986 0.00 0.00 C+0 HETATM 18 O UNK 0 7.068 -0.145 0.987 0.00 0.00 O+0 HETATM 19 C UNK 0 8.281 -0.075 1.494 0.00 0.00 C+0 HETATM 20 C UNK 0 8.822 1.357 1.327 0.00 0.00 C+0 HETATM 21 C UNK 0 9.528 1.556 0.027 0.00 0.00 C+0 HETATM 22 O UNK 0 10.908 1.699 0.196 0.00 0.00 O+0 HETATM 23 C UNK 0 11.373 2.969 -0.118 0.00 0.00 C+0 HETATM 24 C UNK 0 12.172 3.512 1.044 0.00 0.00 C+0 HETATM 25 C UNK 0 12.958 4.730 0.741 0.00 0.00 C+0 HETATM 26 O UNK 0 14.181 4.625 1.455 0.00 0.00 O+0 HETATM 27 C UNK 0 13.331 4.961 -0.682 0.00 0.00 C+0 HETATM 28 O UNK 0 14.605 4.465 -0.946 0.00 0.00 O+0 HETATM 29 C UNK 0 15.453 5.504 -1.288 0.00 0.00 C+0 HETATM 30 C UNK 0 12.340 4.315 -1.586 0.00 0.00 C+0 HETATM 31 C UNK 0 12.656 4.493 -3.055 0.00 0.00 C+0 HETATM 32 O UNK 0 12.258 2.956 -1.222 0.00 0.00 O+0 HETATM 33 C UNK 0 9.249 0.501 -0.984 0.00 0.00 C+0 HETATM 34 O UNK 0 8.028 0.848 -1.606 0.00 0.00 O+0 HETATM 35 C UNK 0 9.096 -0.883 -0.432 0.00 0.00 C+0 HETATM 36 C UNK 0 10.083 -1.793 -1.139 0.00 0.00 C+0 HETATM 37 O UNK 0 9.233 -0.959 0.957 0.00 0.00 O+0 HETATM 38 C UNK 0 5.005 0.422 2.005 0.00 0.00 C+0 HETATM 39 C UNK 0 5.577 0.975 3.285 0.00 0.00 C+0 HETATM 40 C UNK 0 3.609 0.453 1.879 0.00 0.00 C+0 HETATM 41 O UNK 0 2.878 0.952 2.930 0.00 0.00 O+0 HETATM 42 C UNK 0 2.966 0.003 0.746 0.00 0.00 C+0 HETATM 43 C UNK 0 1.599 0.012 0.606 0.00 0.00 C+0 HETATM 44 O UNK 0 0.773 0.482 1.567 0.00 0.00 O+0 HETATM 45 C UNK 0 1.007 -0.482 -0.579 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.440 -0.451 -0.751 0.00 0.00 C+0 HETATM 47 O UNK 0 -1.071 0.396 -0.062 0.00 0.00 O+0 HETATM 48 C UNK 0 -1.148 -1.361 -1.684 0.00 0.00 C+0 HETATM 49 O UNK 0 -2.147 -2.014 -0.964 0.00 0.00 O+0 HETATM 50 C UNK 0 -3.426 -1.823 -1.440 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.252 -0.804 -0.669 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.932 -1.406 0.545 0.00 0.00 C+0 HETATM 53 O UNK 0 -6.228 -1.800 0.241 0.00 0.00 O+0 HETATM 54 C UNK 0 -7.192 -0.986 0.780 0.00 0.00 C+0 HETATM 55 C UNK 0 -8.000 -1.799 1.808 0.00 0.00 C+0 HETATM 56 C UNK 0 -9.486 -1.455 1.584 0.00 0.00 C+0 HETATM 57 O UNK 0 -9.677 -0.107 1.350 0.00 0.00 O+0 HETATM 58 C UNK 0 -10.500 0.440 2.316 0.00 0.00 C+0 HETATM 59 C UNK 0 -9.874 1.655 2.912 0.00 0.00 C+0 HETATM 60 C UNK 0 -9.485 2.640 1.807 0.00 0.00 C+0 HETATM 61 C UNK 0 -9.629 4.076 2.297 0.00 0.00 C+0 HETATM 62 O UNK 0 -8.174 2.417 1.399 0.00 0.00 O+0 HETATM 63 C UNK 0 -10.451 2.442 0.674 0.00 0.00 C+0 HETATM 64 O UNK 0 -10.605 3.684 -0.026 0.00 0.00 O+0 HETATM 65 C UNK 0 -10.336 3.732 -1.397 0.00 0.00 C+0 HETATM 66 C UNK 0 -10.454 4.932 -2.236 0.00 0.00 C+0 HETATM 67 O UNK 0 -9.969 2.647 -1.925 0.00 0.00 O+0 HETATM 68 C UNK 0 -11.779 2.070 1.288 0.00 0.00 C+0 HETATM 69 C UNK 0 -12.949 2.280 0.360 0.00 0.00 C+0 HETATM 70 O UNK 0 -11.716 0.752 1.671 0.00 0.00 O+0 HETATM 71 C UNK 0 -9.843 -2.159 0.271 0.00 0.00 C+0 HETATM 72 O UNK 0 -11.087 -1.729 -0.166 0.00 0.00 O+0 HETATM 73 C UNK 0 -8.778 -1.704 -0.731 0.00 0.00 C+0 HETATM 74 C UNK 0 -9.473 -1.301 -2.002 0.00 0.00 C+0 HETATM 75 O UNK 0 -8.136 -0.588 -0.169 0.00 0.00 O+0 HETATM 76 C UNK 0 -4.134 -2.588 0.962 0.00 0.00 C+0 HETATM 77 O UNK 0 -4.686 -3.224 2.046 0.00 0.00 O+0 HETATM 78 C UNK 0 -3.984 -3.597 -0.165 0.00 0.00 C+0 HETATM 79 C UNK 0 -5.105 -4.612 -0.014 0.00 0.00 C+0 HETATM 80 O UNK 0 -4.135 -2.989 -1.429 0.00 0.00 O+0 HETATM 81 H UNK 0 -2.021 -4.362 -4.207 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.315 -5.832 -3.506 0.00 0.00 H+0 HETATM 83 H UNK 0 -2.931 -5.351 -2.954 0.00 0.00 H+0 HETATM 84 H UNK 0 0.063 -4.034 -3.453 0.00 0.00 H+0 HETATM 85 H UNK 0 1.046 -6.182 -0.789 0.00 0.00 H+0 HETATM 86 H UNK 0 -1.068 -5.878 0.481 0.00 0.00 H+0 HETATM 87 H UNK 0 2.157 -4.762 0.776 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.281 -3.859 2.259 0.00 0.00 H+0 HETATM 89 H UNK 0 1.230 -2.988 1.938 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.060 -3.029 0.676 0.00 0.00 H+0 HETATM 91 H UNK 0 1.684 -6.228 2.156 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.779 -2.002 -3.643 0.00 0.00 H+0 HETATM 93 H UNK 0 0.869 -0.589 -3.459 0.00 0.00 H+0 HETATM 94 H UNK 0 1.716 -2.128 -3.447 0.00 0.00 H+0 HETATM 95 H UNK 0 3.731 -1.349 -2.242 0.00 0.00 H+0 HETATM 96 H UNK 0 5.652 -0.914 -0.998 0.00 0.00 H+0 HETATM 97 H UNK 0 8.306 -0.263 2.614 0.00 0.00 H+0 HETATM 98 H UNK 0 9.452 1.547 2.208 0.00 0.00 H+0 HETATM 99 H UNK 0 7.957 2.043 1.414 0.00 0.00 H+0 HETATM 100 H UNK 0 9.185 2.536 -0.371 0.00 0.00 H+0 HETATM 101 H UNK 0 10.545 3.616 -0.427 0.00 0.00 H+0 HETATM 102 H UNK 0 12.850 2.691 1.390 0.00 0.00 H+0 HETATM 103 H UNK 0 11.453 3.754 1.879 0.00 0.00 H+0 HETATM 104 H UNK 0 12.409 5.626 1.166 0.00 0.00 H+0 HETATM 105 H UNK 0 14.559 3.710 1.382 0.00 0.00 H+0 HETATM 106 H UNK 0 13.322 6.089 -0.827 0.00 0.00 H+0 HETATM 107 H UNK 0 15.464 6.192 -0.399 0.00 0.00 H+0 HETATM 108 H UNK 0 15.118 6.054 -2.204 0.00 0.00 H+0 HETATM 109 H UNK 0 16.444 5.082 -1.527 0.00 0.00 H+0 HETATM 110 H UNK 0 11.343 4.792 -1.400 0.00 0.00 H+0 HETATM 111 H UNK 0 13.305 3.682 -3.429 0.00 0.00 H+0 HETATM 112 H UNK 0 13.034 5.497 -3.250 0.00 0.00 H+0 HETATM 113 H UNK 0 11.691 4.396 -3.605 0.00 0.00 H+0 HETATM 114 H UNK 0 9.989 0.511 -1.827 0.00 0.00 H+0 HETATM 115 H UNK 0 7.996 0.525 -2.528 0.00 0.00 H+0 HETATM 116 H UNK 0 8.068 -1.297 -0.642 0.00 0.00 H+0 HETATM 117 H UNK 0 10.275 -1.357 -2.155 0.00 0.00 H+0 HETATM 118 H UNK 0 11.005 -1.940 -0.558 0.00 0.00 H+0 HETATM 119 H UNK 0 9.594 -2.767 -1.339 0.00 0.00 H+0 HETATM 120 H UNK 0 5.125 2.009 3.409 0.00 0.00 H+0 HETATM 121 H UNK 0 6.656 1.173 3.219 0.00 0.00 H+0 HETATM 122 H UNK 0 5.248 0.413 4.157 0.00 0.00 H+0 HETATM 123 H UNK 0 3.310 1.272 3.759 0.00 0.00 H+0 HETATM 124 H UNK 0 0.864 0.862 2.427 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.764 -0.687 -2.394 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.411 -1.375 -2.471 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.111 -0.531 -1.359 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.647 0.068 -0.463 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.935 -0.566 1.289 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.773 -0.111 1.289 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.682 -1.597 2.831 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.912 -2.870 1.546 0.00 0.00 H+0 HETATM 133 H UNK 0 -10.027 -1.858 2.445 0.00 0.00 H+0 HETATM 134 H UNK 0 -10.712 -0.326 3.074 0.00 0.00 H+0 HETATM 135 H UNK 0 -10.569 2.080 3.637 0.00 0.00 H+0 HETATM 136 H UNK 0 -8.962 1.333 3.452 0.00 0.00 H+0 HETATM 137 H UNK 0 -9.506 4.729 1.407 0.00 0.00 H+0 HETATM 138 H UNK 0 -10.689 4.208 2.608 0.00 0.00 H+0 HETATM 139 H UNK 0 -8.927 4.314 3.119 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.631 3.215 1.652 0.00 0.00 H+0 HETATM 141 H UNK 0 -10.107 1.653 -0.027 0.00 0.00 H+0 HETATM 142 H UNK 0 -10.439 5.882 -1.679 0.00 0.00 H+0 HETATM 143 H UNK 0 -9.621 5.013 -2.993 0.00 0.00 H+0 HETATM 144 H UNK 0 -11.419 4.908 -2.833 0.00 0.00 H+0 HETATM 145 H UNK 0 -11.960 2.673 2.218 0.00 0.00 H+0 HETATM 146 H UNK 0 -13.878 2.342 1.004 0.00 0.00 H+0 HETATM 147 H UNK 0 -12.878 3.259 -0.150 0.00 0.00 H+0 HETATM 148 H UNK 0 -13.083 1.454 -0.363 0.00 0.00 H+0 HETATM 149 H UNK 0 -9.888 -3.252 0.382 0.00 0.00 H+0 HETATM 150 H UNK 0 -11.055 -0.813 -0.549 0.00 0.00 H+0 HETATM 151 H UNK 0 -8.069 -2.507 -0.965 0.00 0.00 H+0 HETATM 152 H UNK 0 -9.724 -0.220 -1.979 0.00 0.00 H+0 HETATM 153 H UNK 0 -8.767 -1.413 -2.867 0.00 0.00 H+0 HETATM 154 H UNK 0 -10.338 -1.944 -2.222 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.092 -2.261 1.197 0.00 0.00 H+0 HETATM 156 H UNK 0 -5.631 -3.452 1.911 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.048 -4.144 -0.048 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.045 -5.356 -0.860 0.00 0.00 H+0 HETATM 159 H UNK 0 -5.040 -5.139 0.958 0.00 0.00 H+0 HETATM 160 H UNK 0 -6.058 -4.064 -0.098 0.00 0.00 H+0 CONECT 1 2 81 82 83 CONECT 2 1 3 CONECT 3 2 4 11 84 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 8 85 CONECT 7 6 86 CONECT 8 6 9 10 87 CONECT 9 8 88 89 90 CONECT 10 8 91 CONECT 11 3 12 48 92 CONECT 12 11 13 93 94 CONECT 13 12 14 45 CONECT 14 13 15 95 CONECT 15 14 16 42 CONECT 16 15 17 96 CONECT 17 16 18 38 CONECT 18 17 19 CONECT 19 18 20 37 97 CONECT 20 19 21 98 99 CONECT 21 20 22 33 100 CONECT 22 21 23 CONECT 23 22 24 32 101 CONECT 24 23 25 102 103 CONECT 25 24 26 27 104 CONECT 26 25 105 CONECT 27 25 28 30 106 CONECT 28 27 29 CONECT 29 28 107 108 109 CONECT 30 27 31 32 110 CONECT 31 30 111 112 113 CONECT 32 30 23 CONECT 33 21 34 35 114 CONECT 34 33 115 CONECT 35 33 36 37 116 CONECT 36 35 117 118 119 CONECT 37 35 19 CONECT 38 17 39 40 CONECT 39 38 120 121 122 CONECT 40 38 41 42 CONECT 41 40 123 CONECT 42 40 43 15 CONECT 43 42 44 45 CONECT 44 43 124 CONECT 45 43 46 13 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 11 125 CONECT 49 48 50 CONECT 50 49 51 80 126 CONECT 51 50 52 127 128 CONECT 52 51 53 76 129 CONECT 53 52 54 CONECT 54 53 55 75 130 CONECT 55 54 56 131 132 CONECT 56 55 57 71 133 CONECT 57 56 58 CONECT 58 57 59 70 134 CONECT 59 58 60 135 136 CONECT 60 59 61 62 63 CONECT 61 60 137 138 139 CONECT 62 60 140 CONECT 63 60 64 68 141 CONECT 64 63 65 CONECT 65 64 66 67 CONECT 66 65 142 143 144 CONECT 67 65 CONECT 68 63 69 70 145 CONECT 69 68 146 147 148 CONECT 70 68 58 CONECT 71 56 72 73 149 CONECT 72 71 150 CONECT 73 71 74 75 151 CONECT 74 73 152 153 154 CONECT 75 73 54 CONECT 76 52 77 78 155 CONECT 77 76 156 CONECT 78 76 79 80 157 CONECT 79 78 158 159 160 CONECT 80 78 50 CONECT 81 1 CONECT 82 1 CONECT 83 1 CONECT 84 3 CONECT 85 6 CONECT 86 7 CONECT 87 8 CONECT 88 9 CONECT 89 9 CONECT 90 9 CONECT 91 10 CONECT 92 11 CONECT 93 12 CONECT 94 12 CONECT 95 14 CONECT 96 16 CONECT 97 19 CONECT 98 20 CONECT 99 20 CONECT 100 21 CONECT 101 23 CONECT 102 24 CONECT 103 24 CONECT 104 25 CONECT 105 26 CONECT 106 27 CONECT 107 29 CONECT 108 29 CONECT 109 29 CONECT 110 30 CONECT 111 31 CONECT 112 31 CONECT 113 31 CONECT 114 33 CONECT 115 34 CONECT 116 35 CONECT 117 36 CONECT 118 36 CONECT 119 36 CONECT 120 39 CONECT 121 39 CONECT 122 39 CONECT 123 41 CONECT 124 44 CONECT 125 48 CONECT 126 50 CONECT 127 51 CONECT 128 51 CONECT 129 52 CONECT 130 54 CONECT 131 55 CONECT 132 55 CONECT 133 56 CONECT 134 58 CONECT 135 59 CONECT 136 59 CONECT 137 61 CONECT 138 61 CONECT 139 61 CONECT 140 62 CONECT 141 63 CONECT 142 66 CONECT 143 66 CONECT 144 66 CONECT 145 68 CONECT 146 69 CONECT 147 69 CONECT 148 69 CONECT 149 71 CONECT 150 72 CONECT 151 73 CONECT 152 74 CONECT 153 74 CONECT 154 74 CONECT 155 76 CONECT 156 77 CONECT 157 78 CONECT 158 79 CONECT 159 79 CONECT 160 79 MASTER 0 0 0 0 0 0 0 0 160 0 334 0 END SMILES for NP0011173 (02-3D)[H]OC1=C2C(=O)[C@]([H])(O[C@@]3([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[C@@]4([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C5([H])[H])C4([H])[H])C3([H])[H])[C@@]([H])(C([H])([H])C2=C([H])C2=C([H])C(O[C@@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]([H])(O[H])C4([H])[H])C3([H])[H])=C(C(O[H])=C12)C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C(=O)[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[H] INCHI for NP0011173 (02-3D)InChI=1S/C55H80O25/c1-20-32(76-37-16-33(45(61)22(3)70-37)77-36-15-31(58)51(68-10)25(6)73-36)14-29-12-28-13-30(52(69-11)50(66)44(60)21(2)56)53(49(65)42(28)48(64)41(29)43(20)59)80-39-18-34(46(62)24(5)72-39)78-38-17-35(47(63)23(4)71-38)79-40-19-55(9,67)54(26(7)74-40)75-27(8)57/h12,14,21-26,30-31,33-40,44-47,51-54,56,58-64,67H,13,15-19H2,1-11H3/t21-,22-,23-,24-,25-,26-,30+,31-,33-,34-,35-,36+,37-,38-,39-,40+,44-,45-,46+,47+,51+,52+,53-,54-,55-/m1/s1 3D Structure for NP0011173 (02-3D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C55H80O25 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1141.2200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1140.49887 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R,4R,6S)-6-{[(2R,3S,4R,6R)-6-{[(2R,3S,4R,6R)-6-{[(2R,3S)-3-[(1S,3R,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-6-{[(2R,4R,5R,6R)-5-hydroxy-4-{[(2S,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-7-methyl-1-oxo-1,2,3,4-tetrahydroanthracen-2-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3R,4R,6S)-6-{[(2R,3S,4R,6R)-6-{[(2R,3S,4R,6R)-6-{[(2R,3S)-3-[(1S,3R,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-6-{[(2R,4R,5R,6R)-5-hydroxy-4-{[(2S,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H]([C@@H]1CC2=C(C(=O)[C@@H]1O[C@@H]1C[C@@H](O[C@@H]3C[C@@H](O[C@H]4C[C@@](C)(O)[C@H](OC(C)=O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O1)C(O)=C1C(O)=C(C)C(O[C@@H]3C[C@@H](O[C@H]4C[C@@H](O)[C@@H](OC)[C@@H](C)O4)[C@H](O)[C@@H](C)O3)=CC1=C2)C(=O)[C@H](O)[C@@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H80O25/c1-20-32(76-37-16-33(45(61)22(3)70-37)77-36-15-31(58)51(68-10)25(6)73-36)14-29-12-28-13-30(52(69-11)50(66)44(60)21(2)56)53(49(65)42(28)48(64)41(29)43(20)59)80-39-18-34(46(62)24(5)72-39)78-38-17-35(47(63)23(4)71-38)79-40-19-55(9,67)54(26(7)74-40)75-27(8)57/h12,14,21-26,30-31,33-40,44-47,51-54,56,58-64,67H,13,15-19H2,1-11H3/t21-,22-,23-,24-,25-,26-,30+,31-,33-,34-,35-,36+,37-,38-,39-,40+,44-,45-,46+,47+,51+,52+,53-,54-,55-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DPXBORGLESAKSY-IGFOJPASSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | NPA020705 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78442936 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588931 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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