Showing NP-Card for SW-163E (NP0003882)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:26:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003882 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | SW-163E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | SW-163E is found in Streptomyces. Based on a literature review very few articles have been published on N-[29'-(ethylsulfanyl)-9',22'-dihydroxy-8'-(3-hydroxyquinoline-2-amido)-3,3',3'',11',13',16',24',26'-octamethyl-2',5',12',15',18',25'-hexaoxodispiro[cyclopropane-1,4'-[6,19]dioxa-[28]thia-[3,10,13,16,23,26]hexaazabicyclo[12.12.3]Nonacosane-17',1''-cyclopropane]-9',22'-dien-21'-yl]-3-hydroxyquinoline-2-carboxamide. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003882 (SW-163E)
Mrv1652307012117493D
144151 0 0 0 0 999 V2000
2.3348 -0.2263 -3.7811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0993 -1.0792 -3.7215 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9921 -2.1262 -2.2790 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8228 -1.1578 -0.7839 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8076 -0.2890 -0.9500 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6748 1.3697 -1.5198 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4969 2.4819 -0.5898 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5216 2.3281 0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3804 1.3131 1.1986 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6095 3.1981 0.7332 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9965 3.3006 2.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3582 3.9599 -0.1995 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0449 5.3384 -0.5973 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1545 5.1156 0.3667 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5111 5.4701 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1396 3.0998 -1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8547 3.3843 -2.3805 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0255 2.1488 -0.8600 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3316 2.0562 -0.4582 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5403 0.8339 0.4960 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7746 0.1526 0.1298 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9792 0.4347 0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9664 1.3270 1.7070 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2684 -0.1593 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3596 0.2961 1.2133 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6042 -0.1410 1.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6747 0.3515 1.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9614 -0.0958 1.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2360 -1.0879 0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1777 -1.5834 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8917 -1.1436 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8572 -1.6265 -0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5332 -1.1566 -0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6171 -1.7246 -1.1806 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3152 0.0471 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3429 0.5849 1.0247 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0503 -1.1226 -0.3850 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2035 -2.4986 -0.0927 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7963 -3.1529 -1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9754 -3.2235 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1166 -4.4950 0.0196 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7451 -2.8979 0.8064 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3868 -3.5890 2.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6585 -2.0445 0.3906 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5483 -2.9013 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4495 -3.4124 -1.1166 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6740 -3.1938 0.8271 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9438 -4.6619 0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6160 -2.3975 1.5085 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9976 -3.0782 2.8744 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6358 -1.6736 2.7226 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4487 -1.0792 3.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8188 -2.2399 0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4712 -2.2226 -0.6579 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0935 -2.1286 0.9479 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9738 -1.1850 1.3838 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4462 -0.1760 0.3530 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8760 -0.3167 0.0822 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4221 -0.6156 -1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6531 -0.7783 -2.1364 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8612 -0.7319 -1.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6311 -0.5368 -0.2224 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.9602 -0.6078 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7128 -0.4002 0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0848 -0.4708 0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7709 -0.7523 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0328 -0.9590 -1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6393 -0.8876 -1.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9049 -1.0878 -2.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4972 -1.0124 -2.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8487 -1.2259 -3.6879 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1764 1.2206 0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1566 1.9242 1.1396 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9244 1.8495 0.7575 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8731 1.6570 -0.2571 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4862 1.4930 -1.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6940 3.0923 -0.0316 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3915 4.1089 1.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2734 0.4087 -4.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2261 -0.8894 -3.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4259 0.4330 -2.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1297 -1.7712 -4.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2312 -0.4053 -3.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5026 -0.3178 -0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1302 1.4156 -2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6060 1.5873 -2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0648 3.3448 -1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0045 3.6729 2.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2259 3.9411 2.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8666 2.2806 2.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2586 5.5758 -1.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1779 5.8624 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9967 5.4637 1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4917 6.5509 -0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2576 5.3820 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8256 4.8560 -1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9571 1.7983 -1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7885 2.9327 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6260 1.2559 1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6915 -0.5319 -0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4776 1.1263 2.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8026 0.3088 2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2460 -1.4528 0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4047 -2.3587 -0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0200 -2.4160 -1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8766 -1.9774 -1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6244 -0.9734 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0213 -2.6268 0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1670 -2.4153 -2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6296 -3.8383 -1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0127 -3.8340 -1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7633 -4.6569 2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3275 -3.5594 2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9026 -3.1250 2.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4234 -1.4431 1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3946 -5.1331 1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0176 -4.8636 1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7386 -5.1082 -0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2300 -3.7166 3.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0105 -3.4733 2.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5069 -0.9655 2.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6444 -1.8067 3.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0591 -0.2249 2.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7445 -0.6793 4.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7293 -0.5907 2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9144 -1.7494 1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9427 -0.4232 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5001 -0.1724 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1801 -0.1810 1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6865 -0.3105 1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8426 -0.8014 -0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5687 -1.1777 -2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4402 -1.3060 -3.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8906 -1.2077 -3.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6515 2.5292 1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3401 0.7641 0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2869 0.4997 -2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5660 1.7369 -1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1020 2.2488 -2.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3792 4.5036 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0871 4.9736 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4669 3.6768 2.0308 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 1 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
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
12 16 1 6 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
20 21 1 0 0 0 0
21 22 1 0 0 0 0
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27 28 1 0 0 0 0
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29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
20 35 1 0 0 0 0
35 36 2 0 0 0 0
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37 38 1 0 0 0 0
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38 40 1 0 0 0 0
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42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
47 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
49 53 1 6 0 0 0
53 54 2 0 0 0 0
53 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 2 0 0 0 0
59 61 1 0 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
70 71 1 0 0 0 0
57 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
44 4 1 0 0 0 0
51 49 1 0 0 0 0
70 61 1 0 0 0 0
79 7 1 0 0 0 0
14 12 1 0 0 0 0
33 24 1 0 0 0 0
68 63 1 0 0 0 0
31 26 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
2 84 1 0 0 0 0
2 85 1 0 0 0 0
4 86 1 1 0 0 0
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11 90 1 0 0 0 0
11 91 1 0 0 0 0
11 92 1 0 0 0 0
13 93 1 0 0 0 0
13 94 1 0 0 0 0
14 95 1 1 0 0 0
15 96 1 0 0 0 0
15 97 1 0 0 0 0
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19 99 1 0 0 0 0
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30106 1 0 0 0 0
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80144 1 0 0 0 0
M END
3D MOL for NP0003882 (SW-163E)
RDKit 3D
144151 0 0 0 0 0 0 0 0999 V2000
2.3348 -0.2263 -3.7811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0993 -1.0792 -3.7215 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9921 -2.1262 -2.2790 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8228 -1.1578 -0.7839 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8076 -0.2890 -0.9500 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6748 1.3697 -1.5198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4969 2.4819 -0.5898 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5216 2.3281 0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3804 1.3131 1.1986 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6095 3.1981 0.7332 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9965 3.3006 2.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3582 3.9599 -0.1995 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0449 5.3384 -0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1545 5.1156 0.3667 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5111 5.4701 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1396 3.0998 -1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8547 3.3843 -2.3805 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0255 2.1488 -0.8600 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3316 2.0562 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5403 0.8339 0.4960 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7746 0.1526 0.1298 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9792 0.4347 0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9664 1.3270 1.7070 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2684 -0.1593 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3596 0.2961 1.2133 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6042 -0.1410 1.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6747 0.3515 1.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9614 -0.0958 1.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2360 -1.0879 0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1777 -1.5834 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8917 -1.1436 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8572 -1.6265 -0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5332 -1.1566 -0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6171 -1.7246 -1.1806 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3152 0.0471 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3429 0.5849 1.0247 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0503 -1.1226 -0.3850 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2035 -2.4986 -0.0927 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7963 -3.1529 -1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9754 -3.2235 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1166 -4.4950 0.0196 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7451 -2.8979 0.8064 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3868 -3.5890 2.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6585 -2.0445 0.3906 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5483 -2.9013 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4495 -3.4124 -1.1166 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6740 -3.1938 0.8271 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9438 -4.6619 0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6160 -2.3975 1.5085 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9976 -3.0782 2.8744 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6358 -1.6736 2.7226 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4487 -1.0792 3.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8188 -2.2399 0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4712 -2.2226 -0.6579 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0935 -2.1286 0.9479 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9738 -1.1850 1.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4462 -0.1760 0.3530 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8760 -0.3167 0.0822 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4221 -0.6156 -1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6531 -0.7783 -2.1364 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8612 -0.7319 -1.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6311 -0.5368 -0.2224 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.9602 -0.6078 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7128 -0.4002 0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0848 -0.4708 0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7709 -0.7523 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0328 -0.9590 -1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0003882 (SW-163E)
Mrv1652307012117493D
144151 0 0 0 0 999 V2000
2.3348 -0.2263 -3.7811 C 0 0 0 0 0 0 0 0 0 0 0 0
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15 98 1 0 0 0 0
19 99 1 0 0 0 0
19100 1 0 0 0 0
20101 1 1 0 0 0
21102 1 0 0 0 0
27103 1 0 0 0 0
28104 1 0 0 0 0
29105 1 0 0 0 0
30106 1 0 0 0 0
32107 1 0 0 0 0
34108 1 0 0 0 0
37109 1 0 0 0 0
38110 1 1 0 0 0
39111 1 0 0 0 0
39112 1 0 0 0 0
39113 1 0 0 0 0
43114 1 0 0 0 0
43115 1 0 0 0 0
43116 1 0 0 0 0
44117 1 1 0 0 0
48118 1 0 0 0 0
48119 1 0 0 0 0
48120 1 0 0 0 0
50121 1 0 0 0 0
50122 1 0 0 0 0
51123 1 6 0 0 0
52124 1 0 0 0 0
52125 1 0 0 0 0
52126 1 0 0 0 0
56127 1 0 0 0 0
56128 1 0 0 0 0
57129 1 6 0 0 0
58130 1 0 0 0 0
64131 1 0 0 0 0
65132 1 0 0 0 0
66133 1 0 0 0 0
67134 1 0 0 0 0
69135 1 0 0 0 0
71136 1 0 0 0 0
74137 1 0 0 0 0
75138 1 1 0 0 0
76139 1 0 0 0 0
76140 1 0 0 0 0
76141 1 0 0 0 0
80142 1 0 0 0 0
80143 1 0 0 0 0
80144 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003882
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C2=C([H])C([H])=C([H])C([H])=C2N=C1C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@@]2([H])C(=O)N(C([H])([H])[H])[C@@]3(C(=O)OC([H])([H])[C@]([H])(N([H])C(=O)C4=NC5=C([H])C([H])=C([H])C([H])=C5C([H])=C4O[H])C(=O)N([H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@@]4(C(=O)OC1([H])[H])C([H])([H])[C@@]4([H])C([H])([H])[H])[C@@]([H])(SC([H])([H])C([H])([H])[H])SC2([H])[H])C([H])([H])[H])C([H])([H])[C@]3([H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H64N10O14S2/c1-10-79-50-41-49(74)64(9)54(22-27(54)3)52(76)78-24-34(59-44(69)39-37(65)19-30-15-11-13-17-32(30)57-39)42(67)55-28(4)46(71)61(6)36(25-80-50)48(73)63(8)53(21-26(53)2)51(75)77-23-35(43(68)56-29(5)47(72)62(41)7)60-45(70)40-38(66)20-31-16-12-14-18-33(31)58-40/h11-20,26-29,34-36,41,50,65-66H,10,21-25H2,1-9H3,(H,55,67)(H,56,68)(H,59,69)(H,60,70)/t26-,27+,28-,29+,34+,35-,36+,41+,50-,53-,54-/m0/s1
> <INCHI_KEY>
PVGUHCMGVWCBAB-UHFFFAOYSA-N
> <FORMULA>
C54H64N10O14S2
> <MOLECULAR_WEIGHT>
1141.28
> <EXACT_MASS>
1140.404489129
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
144
> <JCHEM_AVERAGE_POLARIZABILITY>
118.69437973711229
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(1S,1'S,2R,2''S,4'S,8'S,11'R,14'R,21'R,24'S,29'S)-29'-(ethylsulfanyl)-21'-(3-hydroxyquinoline-2-amido)-2,2'',3',11',13',16',24',26'-octamethyl-2',5',9',12',15',18',22',25'-octaoxodispiro[cyclopropane-1,17'-[6,19]dioxa-[28]thia-[3,10,13,16,23,26]hexaazabicyclo[12.12.3]nonacosane-4',1''-cyclopropane]-8'-yl]-3-hydroxyquinoline-2-carboxamide
> <ALOGPS_LOGP>
3.24
> <JCHEM_LOGP>
2.723694291666667
> <ALOGPS_LOGS>
-4.82
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.32747155091324
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.7264058433660185
> <JCHEM_PKA_STRONGEST_BASIC>
-5.769519783663973
> <JCHEM_POLAR_SURFACE_AREA>
316.47999999999996
> <JCHEM_REFRACTIVITY>
288.7494000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.75e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S,1'S,2R,2''S,4'S,8'S,11'R,14'R,21'R,24'S,29'S)-29'-(ethylsulfanyl)-21'-(3-hydroxyquinoline-2-amido)-2,2'',3',11',13',16',24',26'-octamethyl-2',5',9',12',15',18',22',25'-octaoxodispiro[cyclopropane-1,17'-[6,19]dioxa-[28]thia-[3,10,13,16,23,26]hexaazabicyclo[12.12.3]nonacosane-4',1''-cyclopropane]-8'-yl]-3-hydroxyquinoline-2-carboxamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003882 (SW-163E)
RDKit 3D
144151 0 0 0 0 0 0 0 0999 V2000
2.3348 -0.2263 -3.7811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0993 -1.0792 -3.7215 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9921 -2.1262 -2.2790 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8228 -1.1578 -0.7839 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8076 -0.2890 -0.9500 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6748 1.3697 -1.5198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4969 2.4819 -0.5898 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5216 2.3281 0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3804 1.3131 1.1986 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6095 3.1981 0.7332 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9965 3.3006 2.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3582 3.9599 -0.1995 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0449 5.3384 -0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1545 5.1156 0.3667 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5111 5.4701 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1396 3.0998 -1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8547 3.3843 -2.3805 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0255 2.1488 -0.8600 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3316 2.0562 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5403 0.8339 0.4960 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7746 0.1526 0.1298 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9792 0.4347 0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9664 1.3270 1.7070 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2684 -0.1593 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3596 0.2961 1.2133 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6042 -0.1410 1.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6747 0.3515 1.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9614 -0.0958 1.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2360 -1.0879 0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1777 -1.5834 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8917 -1.1436 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8572 -1.6265 -0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5332 -1.1566 -0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6171 -1.7246 -1.1806 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3152 0.0471 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3429 0.5849 1.0247 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0503 -1.1226 -0.3850 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2035 -2.4986 -0.0927 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7963 -3.1529 -1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9754 -3.2235 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1166 -4.4950 0.0196 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7451 -2.8979 0.8064 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3868 -3.5890 2.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6585 -2.0445 0.3906 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5483 -2.9013 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
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-11.9602 -0.6078 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7128 -0.4002 0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0848 -0.4708 0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7709 -0.7523 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0328 -0.9590 -1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6393 -0.8876 -1.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9049 -1.0878 -2.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4972 -1.0124 -2.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8487 -1.2259 -3.6879 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1764 1.2206 0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1566 1.9242 1.1396 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9244 1.8495 0.7575 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8731 1.6570 -0.2571 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4862 1.4930 -1.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0216 2.8737 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3915 4.1089 1.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2734 0.4087 -4.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2261 -0.8894 -3.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4259 0.4330 -2.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1297 -1.7712 -4.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2312 -0.4053 -3.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5026 -0.3178 -0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1302 1.4156 -2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6060 1.5873 -2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0648 3.3448 -1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0045 3.6729 2.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2259 3.9411 2.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8666 2.2806 2.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2586 5.5758 -1.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1779 5.8624 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9967 5.4637 1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4917 6.5509 -0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2576 5.3820 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8256 4.8560 -1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9571 1.7983 -1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7885 2.9327 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6260 1.2559 1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6915 -0.5319 -0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4776 1.1263 2.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8026 0.3088 2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2460 -1.4528 0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4047 -2.3587 -0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0200 -2.4160 -1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8766 -1.9774 -1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6244 -0.9734 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0213 -2.6268 0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1670 -2.4153 -2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6296 -3.8383 -1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0127 -3.8340 -1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7633 -4.6569 2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3275 -3.5594 2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9026 -3.1250 2.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4234 -1.4431 1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3946 -5.1331 1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.9144 -1.7494 1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9427 -0.4232 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5001 -0.1724 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1801 -0.1810 1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3401 0.7641 0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2869 0.4997 -2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3792 4.5036 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0871 4.9736 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4669 3.6768 2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
12 16 1 6
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 2 0
33 34 1 0
20 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
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40 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
49 53 1 6
53 54 2 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 2 0
59 61 1 0
61 62 2 0
62 63 1 0
63 64 2 0
64 65 1 0
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66 67 1 0
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72 73 2 0
72 74 1 0
74 75 1 0
75 76 1 0
75 77 1 0
77 78 2 0
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44 4 1 0
51 49 1 0
70 61 1 0
79 7 1 0
14 12 1 0
33 24 1 0
68 63 1 0
31 26 1 0
1 81 1 0
1 82 1 0
1 83 1 0
2 84 1 0
2 85 1 0
4 86 1 1
6 87 1 0
6 88 1 0
7 89 1 6
11 90 1 0
11 91 1 0
11 92 1 0
13 93 1 0
13 94 1 0
14 95 1 1
15 96 1 0
15 97 1 0
15 98 1 0
19 99 1 0
19100 1 0
20101 1 1
21102 1 0
27103 1 0
28104 1 0
29105 1 0
30106 1 0
32107 1 0
34108 1 0
37109 1 0
38110 1 1
39111 1 0
39112 1 0
39113 1 0
43114 1 0
43115 1 0
43116 1 0
44117 1 1
48118 1 0
48119 1 0
48120 1 0
50121 1 0
50122 1 0
51123 1 6
52124 1 0
52125 1 0
52126 1 0
56127 1 0
56128 1 0
57129 1 6
58130 1 0
64131 1 0
65132 1 0
66133 1 0
67134 1 0
69135 1 0
71136 1 0
74137 1 0
75138 1 1
76139 1 0
76140 1 0
76141 1 0
80142 1 0
80143 1 0
80144 1 0
M END
PDB for NP0003882 (SW-163E)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 2.335 -0.226 -3.781 0.00 0.00 C+0 HETATM 2 C UNK 0 1.099 -1.079 -3.721 0.00 0.00 C+0 HETATM 3 S UNK 0 0.992 -2.126 -2.279 0.00 0.00 S+0 HETATM 4 C UNK 0 0.823 -1.158 -0.784 0.00 0.00 C+0 HETATM 5 S UNK 0 -0.808 -0.289 -0.950 0.00 0.00 S+0 HETATM 6 C UNK 0 -0.675 1.370 -1.520 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.497 2.482 -0.590 0.00 0.00 C+0 HETATM 8 C UNK 0 0.522 2.328 0.472 0.00 0.00 C+0 HETATM 9 O UNK 0 0.380 1.313 1.199 0.00 0.00 O+0 HETATM 10 N UNK 0 1.609 3.198 0.733 0.00 0.00 N+0 HETATM 11 C UNK 0 1.996 3.301 2.155 0.00 0.00 C+0 HETATM 12 C UNK 0 2.358 3.960 -0.200 0.00 0.00 C+0 HETATM 13 C UNK 0 2.045 5.338 -0.597 0.00 0.00 C+0 HETATM 14 C UNK 0 3.155 5.116 0.367 0.00 0.00 C+0 HETATM 15 C UNK 0 4.511 5.470 -0.167 0.00 0.00 C+0 HETATM 16 C UNK 0 3.140 3.100 -1.153 0.00 0.00 C+0 HETATM 17 O UNK 0 2.855 3.384 -2.381 0.00 0.00 O+0 HETATM 18 O UNK 0 4.026 2.149 -0.860 0.00 0.00 O+0 HETATM 19 C UNK 0 5.332 2.056 -0.458 0.00 0.00 C+0 HETATM 20 C UNK 0 5.540 0.834 0.496 0.00 0.00 C+0 HETATM 21 N UNK 0 6.775 0.153 0.130 0.00 0.00 N+0 HETATM 22 C UNK 0 7.979 0.435 0.776 0.00 0.00 C+0 HETATM 23 O UNK 0 7.966 1.327 1.707 0.00 0.00 O+0 HETATM 24 C UNK 0 9.268 -0.159 0.520 0.00 0.00 C+0 HETATM 25 N UNK 0 10.360 0.296 1.213 0.00 0.00 N+0 HETATM 26 C UNK 0 11.604 -0.141 1.048 0.00 0.00 C+0 HETATM 27 C UNK 0 12.675 0.352 1.763 0.00 0.00 C+0 HETATM 28 C UNK 0 13.961 -0.096 1.586 0.00 0.00 C+0 HETATM 29 C UNK 0 14.236 -1.088 0.656 0.00 0.00 C+0 HETATM 30 C UNK 0 13.178 -1.583 -0.059 0.00 0.00 C+0 HETATM 31 C UNK 0 11.892 -1.144 0.110 0.00 0.00 C+0 HETATM 32 C UNK 0 10.857 -1.627 -0.598 0.00 0.00 C+0 HETATM 33 C UNK 0 9.533 -1.157 -0.418 0.00 0.00 C+0 HETATM 34 O UNK 0 8.617 -1.725 -1.181 0.00 0.00 O+0 HETATM 35 C UNK 0 4.315 0.047 0.344 0.00 0.00 C+0 HETATM 36 O UNK 0 3.343 0.585 1.025 0.00 0.00 O+0 HETATM 37 N UNK 0 4.050 -1.123 -0.385 0.00 0.00 N+0 HETATM 38 C UNK 0 4.204 -2.499 -0.093 0.00 0.00 C+0 HETATM 39 C UNK 0 4.796 -3.153 -1.361 0.00 0.00 C+0 HETATM 40 C UNK 0 2.975 -3.224 0.273 0.00 0.00 C+0 HETATM 41 O UNK 0 3.117 -4.495 0.020 0.00 0.00 O+0 HETATM 42 N UNK 0 1.745 -2.898 0.806 0.00 0.00 N+0 HETATM 43 C UNK 0 1.387 -3.589 2.096 0.00 0.00 C+0 HETATM 44 C UNK 0 0.659 -2.045 0.391 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.548 -2.901 0.067 0.00 0.00 C+0 HETATM 46 O UNK 0 -0.450 -3.412 -1.117 0.00 0.00 O+0 HETATM 47 N UNK 0 -1.674 -3.194 0.827 0.00 0.00 N+0 HETATM 48 C UNK 0 -1.944 -4.662 0.907 0.00 0.00 C+0 HETATM 49 C UNK 0 -2.616 -2.397 1.508 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.998 -3.078 2.874 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.636 -1.674 2.723 0.00 0.00 C+0 HETATM 52 C UNK 0 -1.449 -1.079 3.463 0.00 0.00 C+0 HETATM 53 C UNK 0 -3.819 -2.240 0.586 0.00 0.00 C+0 HETATM 54 O UNK 0 -3.471 -2.223 -0.658 0.00 0.00 O+0 HETATM 55 O UNK 0 -5.093 -2.129 0.948 0.00 0.00 O+0 HETATM 56 C UNK 0 -5.974 -1.185 1.384 0.00 0.00 C+0 HETATM 57 C UNK 0 -6.446 -0.176 0.353 0.00 0.00 C+0 HETATM 58 N UNK 0 -7.876 -0.317 0.082 0.00 0.00 N+0 HETATM 59 C UNK 0 -8.422 -0.616 -1.174 0.00 0.00 C+0 HETATM 60 O UNK 0 -7.653 -0.778 -2.136 0.00 0.00 O+0 HETATM 61 C UNK 0 -9.861 -0.732 -1.343 0.00 0.00 C+0 HETATM 62 N UNK 0 -10.631 -0.537 -0.222 0.00 0.00 N+0 HETATM 63 C UNK 0 -11.960 -0.608 -0.218 0.00 0.00 C+0 HETATM 64 C UNK 0 -12.713 -0.400 0.938 0.00 0.00 C+0 HETATM 65 C UNK 0 -14.085 -0.471 0.932 0.00 0.00 C+0 HETATM 66 C UNK 0 -14.771 -0.752 -0.231 0.00 0.00 C+0 HETATM 67 C UNK 0 -14.033 -0.959 -1.377 0.00 0.00 C+0 HETATM 68 C UNK 0 -12.639 -0.888 -1.374 0.00 0.00 C+0 HETATM 69 C UNK 0 -11.905 -1.088 -2.510 0.00 0.00 C+0 HETATM 70 C UNK 0 -10.497 -1.012 -2.512 0.00 0.00 C+0 HETATM 71 O UNK 0 -9.849 -1.226 -3.688 0.00 0.00 O+0 HETATM 72 C UNK 0 -6.176 1.221 0.757 0.00 0.00 C+0 HETATM 73 O UNK 0 -7.157 1.924 1.140 0.00 0.00 O+0 HETATM 74 N UNK 0 -4.924 1.849 0.758 0.00 0.00 N+0 HETATM 75 C UNK 0 -3.873 1.657 -0.257 0.00 0.00 C+0 HETATM 76 C UNK 0 -4.486 1.493 -1.632 0.00 0.00 C+0 HETATM 77 C UNK 0 -3.022 2.874 -0.328 0.00 0.00 C+0 HETATM 78 O UNK 0 -3.689 3.897 -0.749 0.00 0.00 O+0 HETATM 79 N UNK 0 -1.694 3.092 -0.032 0.00 0.00 N+0 HETATM 80 C UNK 0 -1.391 4.109 1.006 0.00 0.00 C+0 HETATM 81 H UNK 0 2.273 0.409 -4.698 0.00 0.00 H+0 HETATM 82 H UNK 0 3.226 -0.889 -3.769 0.00 0.00 H+0 HETATM 83 H UNK 0 2.426 0.433 -2.893 0.00 0.00 H+0 HETATM 84 H UNK 0 1.130 -1.771 -4.619 0.00 0.00 H+0 HETATM 85 H UNK 0 0.231 -0.405 -3.826 0.00 0.00 H+0 HETATM 86 H UNK 0 1.503 -0.318 -0.698 0.00 0.00 H+0 HETATM 87 H UNK 0 0.130 1.416 -2.319 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.606 1.587 -2.130 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.065 3.345 -1.225 0.00 0.00 H+0 HETATM 90 H UNK 0 3.005 3.673 2.306 0.00 0.00 H+0 HETATM 91 H UNK 0 1.226 3.941 2.628 0.00 0.00 H+0 HETATM 92 H UNK 0 1.867 2.281 2.595 0.00 0.00 H+0 HETATM 93 H UNK 0 2.259 5.576 -1.663 0.00 0.00 H+0 HETATM 94 H UNK 0 1.178 5.862 -0.212 0.00 0.00 H+0 HETATM 95 H UNK 0 2.997 5.464 1.405 0.00 0.00 H+0 HETATM 96 H UNK 0 4.492 6.551 -0.450 0.00 0.00 H+0 HETATM 97 H UNK 0 5.258 5.382 0.658 0.00 0.00 H+0 HETATM 98 H UNK 0 4.826 4.856 -1.034 0.00 0.00 H+0 HETATM 99 H UNK 0 5.957 1.798 -1.351 0.00 0.00 H+0 HETATM 100 H UNK 0 5.789 2.933 0.005 0.00 0.00 H+0 HETATM 101 H UNK 0 5.626 1.256 1.502 0.00 0.00 H+0 HETATM 102 H UNK 0 6.691 -0.532 -0.618 0.00 0.00 H+0 HETATM 103 H UNK 0 12.478 1.126 2.492 0.00 0.00 H+0 HETATM 104 H UNK 0 14.803 0.309 2.160 0.00 0.00 H+0 HETATM 105 H UNK 0 15.246 -1.453 0.500 0.00 0.00 H+0 HETATM 106 H UNK 0 13.405 -2.359 -0.792 0.00 0.00 H+0 HETATM 107 H UNK 0 11.020 -2.416 -1.350 0.00 0.00 H+0 HETATM 108 H UNK 0 7.877 -1.977 -1.588 0.00 0.00 H+0 HETATM 109 H UNK 0 3.624 -0.973 -1.367 0.00 0.00 H+0 HETATM 110 H UNK 0 5.021 -2.627 0.652 0.00 0.00 H+0 HETATM 111 H UNK 0 5.167 -2.415 -2.076 0.00 0.00 H+0 HETATM 112 H UNK 0 5.630 -3.838 -1.109 0.00 0.00 H+0 HETATM 113 H UNK 0 4.013 -3.834 -1.815 0.00 0.00 H+0 HETATM 114 H UNK 0 1.763 -4.657 2.051 0.00 0.00 H+0 HETATM 115 H UNK 0 0.328 -3.559 2.313 0.00 0.00 H+0 HETATM 116 H UNK 0 1.903 -3.125 2.957 0.00 0.00 H+0 HETATM 117 H UNK 0 0.423 -1.443 1.331 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.395 -5.133 1.725 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.018 -4.864 1.094 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.739 -5.108 -0.090 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.230 -3.717 3.345 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.011 -3.473 2.938 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.507 -0.966 2.888 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.644 -1.807 3.617 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.059 -0.225 2.881 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.744 -0.679 4.450 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.729 -0.591 2.274 0.00 0.00 H+0 HETATM 128 H UNK 0 -6.914 -1.749 1.703 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.943 -0.423 -0.600 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.500 -0.172 0.930 0.00 0.00 H+0 HETATM 131 H UNK 0 -12.180 -0.181 1.847 0.00 0.00 H+0 HETATM 132 H UNK 0 -14.687 -0.311 1.843 0.00 0.00 H+0 HETATM 133 H UNK 0 -15.843 -0.801 -0.205 0.00 0.00 H+0 HETATM 134 H UNK 0 -14.569 -1.178 -2.289 0.00 0.00 H+0 HETATM 135 H UNK 0 -12.440 -1.306 -3.414 0.00 0.00 H+0 HETATM 136 H UNK 0 -8.891 -1.208 -3.844 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.652 2.529 1.530 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.340 0.764 0.092 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.287 0.500 -2.062 0.00 0.00 H+0 HETATM 140 H UNK 0 -5.566 1.737 -1.540 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.102 2.249 -2.371 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.379 4.504 0.927 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.087 4.974 0.896 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.467 3.677 2.031 0.00 0.00 H+0 CONECT 1 2 81 82 83 CONECT 2 1 3 84 85 CONECT 3 2 4 CONECT 4 3 5 44 86 CONECT 5 4 6 CONECT 6 5 7 87 88 CONECT 7 6 8 79 89 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 12 CONECT 11 10 90 91 92 CONECT 12 10 13 16 14 CONECT 13 12 14 93 94 CONECT 14 13 15 12 95 CONECT 15 14 96 97 98 CONECT 16 12 17 18 CONECT 17 16 CONECT 18 16 19 CONECT 19 18 20 99 100 CONECT 20 19 21 35 101 CONECT 21 20 22 102 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 33 CONECT 25 24 26 CONECT 26 25 27 31 CONECT 27 26 28 103 CONECT 28 27 29 104 CONECT 29 28 30 105 CONECT 30 29 31 106 CONECT 31 30 32 26 CONECT 32 31 33 107 CONECT 33 32 34 24 CONECT 34 33 108 CONECT 35 20 36 37 CONECT 36 35 CONECT 37 35 38 109 CONECT 38 37 39 40 110 CONECT 39 38 111 112 113 CONECT 40 38 41 42 CONECT 41 40 CONECT 42 40 43 44 CONECT 43 42 114 115 116 CONECT 44 42 45 4 117 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 49 CONECT 48 47 118 119 120 CONECT 49 47 50 53 51 CONECT 50 49 51 121 122 CONECT 51 50 52 49 123 CONECT 52 51 124 125 126 CONECT 53 49 54 55 CONECT 54 53 CONECT 55 53 56 CONECT 56 55 57 127 128 CONECT 57 56 58 72 129 CONECT 58 57 59 130 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 70 CONECT 62 61 63 CONECT 63 62 64 68 CONECT 64 63 65 131 CONECT 65 64 66 132 CONECT 66 65 67 133 CONECT 67 66 68 134 CONECT 68 67 69 63 CONECT 69 68 70 135 CONECT 70 69 71 61 CONECT 71 70 136 CONECT 72 57 73 74 CONECT 73 72 CONECT 74 72 75 137 CONECT 75 74 76 77 138 CONECT 76 75 139 140 141 CONECT 77 75 78 79 CONECT 78 77 CONECT 79 77 80 7 CONECT 80 79 142 143 144 CONECT 81 1 CONECT 82 1 CONECT 83 1 CONECT 84 2 CONECT 85 2 CONECT 86 4 CONECT 87 6 CONECT 88 6 CONECT 89 7 CONECT 90 11 CONECT 91 11 CONECT 92 11 CONECT 93 13 CONECT 94 13 CONECT 95 14 CONECT 96 15 CONECT 97 15 CONECT 98 15 CONECT 99 19 CONECT 100 19 CONECT 101 20 CONECT 102 21 CONECT 103 27 CONECT 104 28 CONECT 105 29 CONECT 106 30 CONECT 107 32 CONECT 108 34 CONECT 109 37 CONECT 110 38 CONECT 111 39 CONECT 112 39 CONECT 113 39 CONECT 114 43 CONECT 115 43 CONECT 116 43 CONECT 117 44 CONECT 118 48 CONECT 119 48 CONECT 120 48 CONECT 121 50 CONECT 122 50 CONECT 123 51 CONECT 124 52 CONECT 125 52 CONECT 126 52 CONECT 127 56 CONECT 128 56 CONECT 129 57 CONECT 130 58 CONECT 131 64 CONECT 132 65 CONECT 133 66 CONECT 134 67 CONECT 135 69 CONECT 136 71 CONECT 137 74 CONECT 138 75 CONECT 139 76 CONECT 140 76 CONECT 141 76 CONECT 142 80 CONECT 143 80 CONECT 144 80 MASTER 0 0 0 0 0 0 0 0 144 0 302 0 END SMILES for NP0003882 (SW-163E)[H]OC1=C([H])C2=C([H])C([H])=C([H])C([H])=C2N=C1C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@@]2([H])C(=O)N(C([H])([H])[H])[C@@]3(C(=O)OC([H])([H])[C@]([H])(N([H])C(=O)C4=NC5=C([H])C([H])=C([H])C([H])=C5C([H])=C4O[H])C(=O)N([H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@@]4(C(=O)OC1([H])[H])C([H])([H])[C@@]4([H])C([H])([H])[H])[C@@]([H])(SC([H])([H])C([H])([H])[H])SC2([H])[H])C([H])([H])[H])C([H])([H])[C@]3([H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0003882 (SW-163E)InChI=1S/C54H64N10O14S2/c1-10-79-50-41-49(74)64(9)54(22-27(54)3)52(76)78-24-34(59-44(69)39-37(65)19-30-15-11-13-17-32(30)57-39)42(67)55-28(4)46(71)61(6)36(25-80-50)48(73)63(8)53(21-26(53)2)51(75)77-23-35(43(68)56-29(5)47(72)62(41)7)60-45(70)40-38(66)20-31-16-12-14-18-33(31)58-40/h11-20,26-29,34-36,41,50,65-66H,10,21-25H2,1-9H3,(H,55,67)(H,56,68)(H,59,69)(H,60,70)/t26-,27+,28-,29+,34+,35-,36+,41+,50-,53-,54-/m0/s1 3D Structure for NP0003882 (SW-163E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C54H64N10O14S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1141.2800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1140.40449 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(1S,1'S,2R,2''S,4'S,8'S,11'R,14'R,21'R,24'S,29'S)-29'-(ethylsulfanyl)-21'-(3-hydroxyquinoline-2-amido)-2,2'',3',11',13',16',24',26'-octamethyl-2',5',9',12',15',18',22',25'-octaoxodispiro[cyclopropane-1,17'-[6,19]dioxa-[28]thia-[3,10,13,16,23,26]hexaazabicyclo[12.12.3]nonacosane-4',1''-cyclopropane]-8'-yl]-3-hydroxyquinoline-2-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(1S,1'S,2R,2''S,4'S,8'S,11'R,14'R,21'R,24'S,29'S)-29'-(ethylsulfanyl)-21'-(3-hydroxyquinoline-2-amido)-2,2'',3',11',13',16',24',26'-octamethyl-2',5',9',12',15',18',22',25'-octaoxodispiro[cyclopropane-1,17'-[6,19]dioxa-[28]thia-[3,10,13,16,23,26]hexaazabicyclo[12.12.3]nonacosane-4',1''-cyclopropane]-8'-yl]-3-hydroxyquinoline-2-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCSC1SCC2N(C)C(=O)C(C)NC(=O)C(COC(=O)C3(CC3C)N(C)C(=O)C1N(C)C(=O)C(C)NC(=O)C(COC(=O)C1(CC1C)N(C)C2=O)NC(=O)C1=NC2=CC=CC=C2C=C1O)NC(=O)C1=NC2=CC=CC=C2C=C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H64N10O14S2/c1-10-79-50-41-49(74)64(9)54(22-27(54)3)52(76)78-24-34(59-44(69)39-37(65)19-30-15-11-13-17-32(30)57-39)42(67)55-28(4)46(71)61(6)36(25-80-50)48(73)63(8)53(21-26(53)2)51(75)77-23-35(43(68)56-29(5)47(72)62(41)7)60-45(70)40-38(66)20-31-16-12-14-18-33(31)58-40/h11-20,26-29,34-36,41,50,65-66H,10,21-25H2,1-9H3,(H,55,67)(H,56,68)(H,59,69)(H,60,70) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PVGUHCMGVWCBAB-UHFFFAOYSA-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 | NPA016133 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 5257070 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 6857739 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
