Showing NP-Card for Bk-1229 (NP0008974)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:27:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:01:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008974 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Bk-1229 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Bk-1229 is found in Burkholderia ambifaria. It was first documented in 2010 (PMID: 20085289). Based on a literature review very few articles have been published on (2S)-2-[(3S,6S,9S,15R,21R)-25-(2,3-dihydroxy-4-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl)-2,5,8,11,14,17,20,23-octahydroxy-18-[hydroxy(4-hydroxyphenyl)methyl]-9,15-bis[(C-hydroxycarbonimidoyl)methyl]-6,21-bis(hydroxymethyl)-1,4,7,10,13,16,19,22-octaazacyclopentacosa-1,4,7,10,13,16,19,22-octaen-3-yl]-2-hydroxyethanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008974 (Bk-1229)
Mrv1652307012120303D
169171 0 0 0 0 999 V2000
14.9700 0.3048 1.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9505 0.2268 0.7606 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7368 1.0194 1.1862 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1434 0.4461 2.4527 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9607 1.1821 2.9309 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7715 1.3910 2.1164 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9345 0.2458 1.6265 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6066 -0.6790 0.6957 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8672 -1.8774 0.2184 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5907 -1.6483 -0.4775 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4034 -1.1846 0.2606 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2009 -0.9180 -0.6348 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3688 0.0387 -1.5799 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1327 -0.2458 -2.8840 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0540 0.5338 -3.3938 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2744 1.8759 -3.1397 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6665 2.2405 -2.7488 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8310 3.6025 -3.1452 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7591 1.4979 -3.4330 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8746 1.4415 -2.5753 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3197 0.0944 -3.7514 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9613 -0.0063 -5.1196 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9985 -0.6783 0.2760 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0308 -1.7650 1.1849 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6921 -0.8268 -0.4813 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7259 -2.0531 -1.1404 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5388 -0.7539 0.4857 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1979 -0.9006 -0.1490 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1386 0.1499 -1.1785 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4341 1.4782 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0906 2.4470 -1.3169 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1833 1.8457 0.4634 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5462 1.4898 0.8082 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4608 1.3849 -0.3491 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5797 2.5234 -1.1233 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0464 2.2279 1.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0855 2.5227 2.8057 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3183 2.6305 2.3320 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2597 3.4565 1.6114 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7632 4.8900 1.4830 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5235 4.9097 0.8068 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7000 5.7226 0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8216 5.5585 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6740 6.3145 -1.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4595 7.2914 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3299 8.0649 -1.6373 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3561 7.4752 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4830 6.6966 1.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5519 3.5626 2.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5350 4.3859 3.3471 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7216 2.8400 2.0745 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2123 2.5899 0.7403 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0083 3.8021 0.3086 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5617 3.6621 -1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3246 4.6998 -1.5984 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3408 2.6103 -1.6921 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1342 1.4161 0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3617 1.6459 0.6112 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6648 0.0745 0.8100 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2701 -0.2728 0.9204 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8156 -0.9425 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9416 -0.2505 -1.3934 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2776 -2.2191 -0.4360 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8620 -3.4729 0.0198 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2921 -3.3638 0.3974 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7923 -4.6973 0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1070 -4.8875 1.3173 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0082 -5.6733 0.7873 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7116 -4.4205 -1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7500 -4.8281 -1.6869 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4444 -4.8868 -1.5696 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4155 -5.2319 -0.5854 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6555 -6.6791 -0.1626 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6858 -6.9938 0.7842 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1099 -5.2252 -1.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1251 -5.4556 -2.5407 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8658 -4.9929 -0.6715 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4863 -3.8694 0.1535 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3093 -4.2815 1.6086 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9833 -3.0880 2.2845 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1831 -5.2180 1.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2289 -6.5176 1.1975 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8585 -4.8591 2.3339 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1507 -3.4260 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7321 -4.3597 -0.3512 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1834 -2.1677 -0.8788 N 0 0 0 0 0 0 0 0 0 0 0 0
14.7971 -0.5357 2.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9060 1.3044 2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9819 0.2738 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6193 -0.8094 0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3196 0.7194 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1072 2.0425 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0264 1.0475 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9674 0.7238 3.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1634 -0.6435 2.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3087 2.2178 3.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6102 0.7145 3.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0211 1.9863 1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0468 2.1327 2.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0819 0.8016 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4464 -0.2212 2.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0068 -0.1006 -0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5898 -1.0057 1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7119 -2.5844 1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5881 -2.4806 -0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7351 -0.9560 -1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3662 -2.6380 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4925 -0.5015 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0391 -2.1616 0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9517 -1.8915 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8333 -1.2827 -3.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8765 2.5288 -3.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6278 2.1379 -2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7853 2.2923 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6140 3.9987 -2.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1249 2.0315 -4.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5707 0.8191 -2.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1315 -0.6045 -3.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8053 0.9335 -5.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0764 0.2352 0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8298 -2.5739 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5544 -0.0306 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8109 -1.9991 -2.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6085 -1.5932 1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6644 0.1634 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5718 -0.9693 0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6895 0.1529 -1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0139 -0.2529 -1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7046 2.4870 1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4328 0.4146 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1030 0.5737 -1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4458 1.0159 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9360 2.3380 -2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6757 2.2888 3.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5372 3.1111 0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5886 5.2768 2.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5496 5.5266 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2018 4.7910 -1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7680 6.1862 -2.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0049 8.9337 -2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9739 8.2379 0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4605 6.9047 2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2783 2.4578 2.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3443 2.4152 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8076 3.9246 1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3896 4.7178 0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8631 5.5954 -1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3334 4.5756 -1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3896 -0.6733 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7275 0.7154 1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0718 -0.8153 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3257 -2.3266 -0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2776 -3.8782 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9489 -2.9939 -0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3545 -2.7362 1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5448 -5.8207 1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6434 -4.1199 1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2779 -4.9691 -2.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4816 -4.5255 0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6485 -6.8610 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4340 -7.3104 -1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0279 -6.6947 1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0908 -5.7122 -0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2479 -3.0936 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2347 -4.7016 2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1451 -3.1910 2.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0421 -7.1214 1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5721 -6.8915 0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4637 -2.1659 -1.9212 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 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
12 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
33 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 2 0 0 0 0
39 49 1 0 0 0 0
49 50 2 0 0 0 0
49 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
54 56 2 0 0 0 0
52 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 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
66 67 1 0 0 0 0
66 68 2 0 0 0 0
64 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
72 75 1 0 0 0 0
75 76 2 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
81 83 2 0 0 0 0
78 84 1 0 0 0 0
84 85 2 0 0 0 0
84 86 1 0 0 0 0
21 14 1 0 0 0 0
86 28 1 0 0 0 0
48 42 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
2 90 1 0 0 0 0
2 91 1 0 0 0 0
3 92 1 0 0 0 0
3 93 1 0 0 0 0
4 94 1 0 0 0 0
4 95 1 0 0 0 0
5 96 1 0 0 0 0
5 97 1 0 0 0 0
6 98 1 0 0 0 0
6 99 1 0 0 0 0
7100 1 0 0 0 0
7101 1 0 0 0 0
8102 1 0 0 0 0
8103 1 0 0 0 0
9104 1 0 0 0 0
9105 1 0 0 0 0
10106 1 0 0 0 0
10107 1 0 0 0 0
11108 1 0 0 0 0
11109 1 0 0 0 0
12110 1 6 0 0 0
14111 1 1 0 0 0
16112 1 0 0 0 0
16113 1 0 0 0 0
17114 1 1 0 0 0
18115 1 0 0 0 0
19116 1 6 0 0 0
20117 1 0 0 0 0
21118 1 6 0 0 0
22119 1 0 0 0 0
23120 1 1 0 0 0
24121 1 0 0 0 0
25122 1 6 0 0 0
26123 1 0 0 0 0
27124 1 0 0 0 0
27125 1 0 0 0 0
28126 1 1 0 0 0
29127 1 0 0 0 0
29128 1 0 0 0 0
32129 1 0 0 0 0
33130 1 1 0 0 0
34131 1 0 0 0 0
34132 1 0 0 0 0
35133 1 0 0 0 0
38134 1 0 0 0 0
39135 1 6 0 0 0
40136 1 1 0 0 0
41137 1 0 0 0 0
43138 1 0 0 0 0
44139 1 0 0 0 0
46140 1 0 0 0 0
47141 1 0 0 0 0
48142 1 0 0 0 0
51143 1 0 0 0 0
52144 1 6 0 0 0
53145 1 0 0 0 0
53146 1 0 0 0 0
55147 1 0 0 0 0
55148 1 0 0 0 0
59149 1 0 0 0 0
60150 1 0 0 0 0
60151 1 0 0 0 0
63152 1 0 0 0 0
64153 1 1 0 0 0
65154 1 0 0 0 0
65155 1 0 0 0 0
67156 1 0 0 0 0
67157 1 0 0 0 0
71158 1 0 0 0 0
72159 1 1 0 0 0
73160 1 0 0 0 0
73161 1 0 0 0 0
74162 1 0 0 0 0
77163 1 0 0 0 0
78164 1 1 0 0 0
79165 1 1 0 0 0
80166 1 0 0 0 0
82167 1 0 0 0 0
82168 1 0 0 0 0
86169 1 0 0 0 0
M END
3D MOL for NP0008974 (Bk-1229)
RDKit 3D
169171 0 0 0 0 0 0 0 0999 V2000
14.9700 0.3048 1.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9505 0.2268 0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7368 1.0194 1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1434 0.4461 2.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9607 1.1821 2.9309 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7715 1.3910 2.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9345 0.2458 1.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6066 -0.6790 0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8672 -1.8774 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5907 -1.6483 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4034 -1.1846 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2009 -0.9180 -0.6348 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3688 0.0387 -1.5799 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1327 -0.2458 -2.8840 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0540 0.5338 -3.3938 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2744 1.8759 -3.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6665 2.2405 -2.7488 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8310 3.6025 -3.1452 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7591 1.4979 -3.4330 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8746 1.4415 -2.5753 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3197 0.0944 -3.7514 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9613 -0.0063 -5.1196 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9985 -0.6783 0.2760 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0308 -1.7650 1.1849 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6921 -0.8268 -0.4813 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7259 -2.0531 -1.1404 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5388 -0.7539 0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1979 -0.9006 -0.1490 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1386 0.1499 -1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4341 1.4782 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0906 2.4470 -1.3169 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1833 1.8457 0.4634 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5462 1.4898 0.8082 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4608 1.3849 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5797 2.5234 -1.1233 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0464 2.2279 1.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0855 2.5227 2.8057 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3183 2.6305 2.3320 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2597 3.4565 1.6114 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7632 4.8900 1.4830 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5235 4.9097 0.8068 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7000 5.7226 0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8216 5.5585 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6740 6.3145 -1.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4595 7.2914 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3299 8.0649 -1.6373 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3561 7.4752 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4830 6.6966 1.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5519 3.5626 2.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5350 4.3859 3.3471 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7216 2.8400 2.0745 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2123 2.5899 0.7403 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0083 3.8021 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5617 3.6621 -1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3246 4.6998 -1.5984 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3408 2.6103 -1.6921 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1342 1.4161 0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3617 1.6459 0.6112 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6648 0.0745 0.8100 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2701 -0.2728 0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8156 -0.9425 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9416 -0.2505 -1.3934 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2776 -2.2191 -0.4360 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8620 -3.4729 0.0198 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2921 -3.3638 0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7923 -4.6973 0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1070 -4.8875 1.3173 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0082 -5.6733 0.7873 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7116 -4.4205 -1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7500 -4.8281 -1.6869 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4444 -4.8868 -1.5696 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4155 -5.2319 -0.5854 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6555 -6.6791 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6858 -6.9938 0.7842 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1099 -5.2252 -1.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1251 -5.4556 -2.5407 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8658 -4.9929 -0.6715 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4863 -3.8694 0.1535 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3093 -4.2815 1.6086 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9833 -3.0880 2.2845 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1831 -5.2180 1.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2289 -6.5176 1.1975 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8585 -4.8591 2.3339 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1507 -3.4260 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7321 -4.3597 -0.3512 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1834 -2.1677 -0.8788 N 0 0 0 0 0 0 0 0 0 0 0 0
14.7971 -0.5357 2.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9060 1.3044 2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9819 0.2738 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6193 -0.8094 0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3196 0.7194 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1072 2.0425 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0264 1.0475 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9674 0.7238 3.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1634 -0.6435 2.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3087 2.2178 3.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6102 0.7145 3.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0211 1.9863 1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0468 2.1327 2.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0819 0.8016 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4464 -0.2212 2.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0068 -0.1006 -0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5898 -1.0057 1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7119 -2.5844 1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5881 -2.4806 -0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7351 -0.9560 -1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3662 -2.6380 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4925 -0.5015 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0391 -2.1616 0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9517 -1.8915 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8333 -1.2827 -3.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8765 2.5288 -3.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6278 2.1379 -2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7853 2.2923 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6140 3.9987 -2.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1249 2.0315 -4.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5707 0.8191 -2.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1315 -0.6045 -3.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8053 0.9335 -5.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0764 0.2352 0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8298 -2.5739 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5544 -0.0306 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8109 -1.9991 -2.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6085 -1.5932 1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6644 0.1634 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5718 -0.9693 0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6895 0.1529 -1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0139 -0.2529 -1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7046 2.4870 1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4328 0.4146 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1030 0.5737 -1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4458 1.0159 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9360 2.3380 -2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6757 2.2888 3.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5372 3.1111 0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5886 5.2768 2.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5496 5.5266 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2018 4.7910 -1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7680 6.1862 -2.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0049 8.9337 -2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9739 8.2379 0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4605 6.9047 2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2783 2.4578 2.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3443 2.4152 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8076 3.9246 1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3896 4.7178 0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8631 5.5954 -1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3334 4.5756 -1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3896 -0.6733 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7275 0.7154 1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0718 -0.8153 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3257 -2.3266 -0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2776 -3.8782 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9489 -2.9939 -0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3545 -2.7362 1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5448 -5.8207 1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6434 -4.1199 1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2779 -4.9691 -2.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4816 -4.5255 0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6485 -6.8610 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4340 -7.3104 -1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0279 -6.6947 1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0908 -5.7122 -0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2479 -3.0936 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2347 -4.7016 2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1451 -3.1910 2.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0421 -7.1214 1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5721 -6.8915 0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4637 -2.1659 -1.9212 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 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
17 19 1 0
19 20 1 0
19 21 1 0
21 22 1 0
12 23 1 0
23 24 1 0
23 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
33 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
40 42 1 0
42 43 2 0
43 44 1 0
44 45 2 0
45 46 1 0
45 47 1 0
47 48 2 0
39 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
54 56 2 0
52 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
60 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
66 68 2 0
64 69 1 0
69 70 2 0
69 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
72 75 1 0
75 76 2 0
75 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
79 81 1 0
81 82 1 0
81 83 2 0
78 84 1 0
84 85 2 0
84 86 1 0
21 14 1 0
86 28 1 0
48 42 1 0
1 87 1 0
1 88 1 0
1 89 1 0
2 90 1 0
2 91 1 0
3 92 1 0
3 93 1 0
4 94 1 0
4 95 1 0
5 96 1 0
5 97 1 0
6 98 1 0
6 99 1 0
7100 1 0
7101 1 0
8102 1 0
8103 1 0
9104 1 0
9105 1 0
10106 1 0
10107 1 0
11108 1 0
11109 1 0
12110 1 6
14111 1 1
16112 1 0
16113 1 0
17114 1 1
18115 1 0
19116 1 6
20117 1 0
21118 1 6
22119 1 0
23120 1 1
24121 1 0
25122 1 6
26123 1 0
27124 1 0
27125 1 0
28126 1 1
29127 1 0
29128 1 0
32129 1 0
33130 1 1
34131 1 0
34132 1 0
35133 1 0
38134 1 0
39135 1 6
40136 1 1
41137 1 0
43138 1 0
44139 1 0
46140 1 0
47141 1 0
48142 1 0
51143 1 0
52144 1 6
53145 1 0
53146 1 0
55147 1 0
55148 1 0
59149 1 0
60150 1 0
60151 1 0
63152 1 0
64153 1 1
65154 1 0
65155 1 0
67156 1 0
67157 1 0
71158 1 0
72159 1 1
73160 1 0
73161 1 0
74162 1 0
77163 1 0
78164 1 1
79165 1 1
80166 1 0
82167 1 0
82168 1 0
86169 1 0
M END
3D SDF for NP0008974 (Bk-1229)
Mrv1652307012120303D
169171 0 0 0 0 999 V2000
14.9700 0.3048 1.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9505 0.2268 0.7606 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7368 1.0194 1.1862 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1434 0.4461 2.4527 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9607 1.1821 2.9309 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7715 1.3910 2.1164 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9345 0.2458 1.6265 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6066 -0.6790 0.6957 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8672 -1.8774 0.2184 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5907 -1.6483 -0.4775 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4034 -1.1846 0.2606 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2009 -0.9180 -0.6348 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3688 0.0387 -1.5799 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1327 -0.2458 -2.8840 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0540 0.5338 -3.3938 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2744 1.8759 -3.1397 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6665 2.2405 -2.7488 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8310 3.6025 -3.1452 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7591 1.4979 -3.4330 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8746 1.4415 -2.5753 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3197 0.0944 -3.7514 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9613 -0.0063 -5.1196 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9985 -0.6783 0.2760 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0308 -1.7650 1.1849 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6921 -0.8268 -0.4813 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7259 -2.0531 -1.1404 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5388 -0.7539 0.4857 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1979 -0.9006 -0.1490 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1386 0.1499 -1.1785 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4341 1.4782 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0906 2.4470 -1.3169 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1833 1.8457 0.4634 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5462 1.4898 0.8082 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4608 1.3849 -0.3491 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5797 2.5234 -1.1233 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0464 2.2279 1.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0855 2.5227 2.8057 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3183 2.6305 2.3320 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2597 3.4565 1.6114 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7632 4.8900 1.4830 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5235 4.9097 0.8068 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7000 5.7226 0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8216 5.5585 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6740 6.3145 -1.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4595 7.2914 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3299 8.0649 -1.6373 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3561 7.4752 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4830 6.6966 1.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5519 3.5626 2.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5350 4.3859 3.3471 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7216 2.8400 2.0745 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2123 2.5899 0.7403 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0083 3.8021 0.3086 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5617 3.6621 -1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3246 4.6998 -1.5984 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3408 2.6103 -1.6921 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1342 1.4161 0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3617 1.6459 0.6112 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6648 0.0745 0.8100 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2701 -0.2728 0.9204 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8156 -0.9425 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9416 -0.2505 -1.3934 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2776 -2.2191 -0.4360 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8620 -3.4729 0.0198 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2921 -3.3638 0.3974 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7923 -4.6973 0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1070 -4.8875 1.3173 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0082 -5.6733 0.7873 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7116 -4.4205 -1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7500 -4.8281 -1.6869 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4444 -4.8868 -1.5696 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4155 -5.2319 -0.5854 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6555 -6.6791 -0.1626 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6858 -6.9938 0.7842 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1099 -5.2252 -1.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1251 -5.4556 -2.5407 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8658 -4.9929 -0.6715 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4863 -3.8694 0.1535 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3093 -4.2815 1.6086 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9833 -3.0880 2.2845 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1831 -5.2180 1.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2289 -6.5176 1.1975 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8585 -4.8591 2.3339 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1507 -3.4260 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7321 -4.3597 -0.3512 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1834 -2.1677 -0.8788 N 0 0 0 0 0 0 0 0 0 0 0 0
14.7971 -0.5357 2.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9060 1.3044 2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9819 0.2738 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6193 -0.8094 0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3196 0.7194 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1072 2.0425 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0264 1.0475 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9674 0.7238 3.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1634 -0.6435 2.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3087 2.2178 3.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6102 0.7145 3.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0211 1.9863 1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0468 2.1327 2.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0819 0.8016 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4464 -0.2212 2.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0068 -0.1006 -0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5898 -1.0057 1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7119 -2.5844 1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5881 -2.4806 -0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7351 -0.9560 -1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3662 -2.6380 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4925 -0.5015 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0391 -2.1616 0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9517 -1.8915 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8333 -1.2827 -3.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8765 2.5288 -3.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6278 2.1379 -2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7853 2.2923 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6140 3.9987 -2.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1249 2.0315 -4.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5707 0.8191 -2.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1315 -0.6045 -3.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8053 0.9335 -5.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0764 0.2352 0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8298 -2.5739 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5544 -0.0306 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8109 -1.9991 -2.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6085 -1.5932 1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6644 0.1634 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5718 -0.9693 0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6895 0.1529 -1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0139 -0.2529 -1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7046 2.4870 1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4328 0.4146 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1030 0.5737 -1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4458 1.0159 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9360 2.3380 -2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6757 2.2888 3.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5372 3.1111 0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5886 5.2768 2.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5496 5.5266 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2018 4.7910 -1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7680 6.1862 -2.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0049 8.9337 -2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9739 8.2379 0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4605 6.9047 2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2783 2.4578 2.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3443 2.4152 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8076 3.9246 1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3896 4.7178 0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8631 5.5954 -1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3334 4.5756 -1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3896 -0.6733 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7275 0.7154 1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0718 -0.8153 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3257 -2.3266 -0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2776 -3.8782 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9489 -2.9939 -0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3545 -2.7362 1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5448 -5.8207 1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6434 -4.1199 1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2779 -4.9691 -2.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4816 -4.5255 0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6485 -6.8610 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4340 -7.3104 -1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0279 -6.6947 1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0908 -5.7122 -0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2479 -3.0936 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2347 -4.7016 2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1451 -3.1910 2.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0421 -7.1214 1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5721 -6.8915 0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4637 -2.1659 -1.9212 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 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
12 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
33 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 2 0 0 0 0
39 49 1 0 0 0 0
49 50 2 0 0 0 0
49 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
54 56 2 0 0 0 0
52 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 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
66 67 1 0 0 0 0
66 68 2 0 0 0 0
64 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
72 75 1 0 0 0 0
75 76 2 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
81 83 2 0 0 0 0
78 84 1 0 0 0 0
84 85 2 0 0 0 0
84 86 1 0 0 0 0
21 14 1 0 0 0 0
86 28 1 0 0 0 0
48 42 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
2 90 1 0 0 0 0
2 91 1 0 0 0 0
3 92 1 0 0 0 0
3 93 1 0 0 0 0
4 94 1 0 0 0 0
4 95 1 0 0 0 0
5 96 1 0 0 0 0
5 97 1 0 0 0 0
6 98 1 0 0 0 0
6 99 1 0 0 0 0
7100 1 0 0 0 0
7101 1 0 0 0 0
8102 1 0 0 0 0
8103 1 0 0 0 0
9104 1 0 0 0 0
9105 1 0 0 0 0
10106 1 0 0 0 0
10107 1 0 0 0 0
11108 1 0 0 0 0
11109 1 0 0 0 0
12110 1 6 0 0 0
14111 1 1 0 0 0
16112 1 0 0 0 0
16113 1 0 0 0 0
17114 1 1 0 0 0
18115 1 0 0 0 0
19116 1 6 0 0 0
20117 1 0 0 0 0
21118 1 6 0 0 0
22119 1 0 0 0 0
23120 1 1 0 0 0
24121 1 0 0 0 0
25122 1 6 0 0 0
26123 1 0 0 0 0
27124 1 0 0 0 0
27125 1 0 0 0 0
28126 1 1 0 0 0
29127 1 0 0 0 0
29128 1 0 0 0 0
32129 1 0 0 0 0
33130 1 1 0 0 0
34131 1 0 0 0 0
34132 1 0 0 0 0
35133 1 0 0 0 0
38134 1 0 0 0 0
39135 1 6 0 0 0
40136 1 1 0 0 0
41137 1 0 0 0 0
43138 1 0 0 0 0
44139 1 0 0 0 0
46140 1 0 0 0 0
47141 1 0 0 0 0
48142 1 0 0 0 0
51143 1 0 0 0 0
52144 1 6 0 0 0
53145 1 0 0 0 0
53146 1 0 0 0 0
55147 1 0 0 0 0
55148 1 0 0 0 0
59149 1 0 0 0 0
60150 1 0 0 0 0
60151 1 0 0 0 0
63152 1 0 0 0 0
64153 1 1 0 0 0
65154 1 0 0 0 0
65155 1 0 0 0 0
67156 1 0 0 0 0
67157 1 0 0 0 0
71158 1 0 0 0 0
72159 1 1 0 0 0
73160 1 0 0 0 0
73161 1 0 0 0 0
74162 1 0 0 0 0
77163 1 0 0 0 0
78164 1 1 0 0 0
79165 1 1 0 0 0
80166 1 0 0 0 0
82167 1 0 0 0 0
82168 1 0 0 0 0
86169 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008974
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]([H])(O[H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])[C@]([H])(O[H])C(=O)N([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]1([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C52H83N11O23/c1-2-3-4-5-6-7-8-9-10-11-33(86-52-44(77)42(75)32(68)23-85-52)41(74)31(67)16-25-17-36(71)59-29(21-64)48(81)62-38(40(73)24-12-14-26(66)15-13-24)51(84)60-27(18-34(53)69)46(79)56-20-37(72)58-28(19-35(54)70)47(80)61-30(22-65)49(82)63-39(50(83)57-25)43(76)45(55)78/h12-15,25,27-33,38-44,52,64-68,73-77H,2-11,16-23H2,1H3,(H2,53,69)(H2,54,70)(H2,55,78)(H,56,79)(H,57,83)(H,58,72)(H,59,71)(H,60,84)(H,61,80)(H,62,81)(H,63,82)/t25-,27+,28-,29+,30-,31-,32-,33-,38+,39-,40-,41+,42+,43-,44-,52+/m0/s1
> <INCHI_KEY>
WATGQJRVYCRUDS-TWEVVRIGSA-N
> <FORMULA>
C52H83N11O23
> <MOLECULAR_WEIGHT>
1230.29
> <EXACT_MASS>
1229.566327977
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
169
> <JCHEM_AVERAGE_POLARIZABILITY>
123.31591989431044
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(3S,6S,9S,15R,18R,21R,25S)-9,15-bis(carbamoylmethyl)-25-[(2S,3R,4S)-2,3-dihydroxy-4-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl]-18-[(S)-hydroxy(4-hydroxyphenyl)methyl]-6,21-bis(hydroxymethyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octaazacyclopentacosan-3-yl]-2-hydroxyacetamide
> <ALOGPS_LOGP>
-1.65
> <JCHEM_LOGP>
-9.945475179000002
> <ALOGPS_LOGS>
-2.99
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.94058928042396
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.453921461218487
> <JCHEM_PKA_STRONGEST_BASIC>
-5.95944168734619
> <JCHEM_POLAR_SURFACE_AREA>
582.8299999999999
> <JCHEM_REFRACTIVITY>
289.4521000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.27e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(3S,6S,9S,15R,18R,21R,25S)-9,15-bis(carbamoylmethyl)-25-[(2S,3R,4S)-2,3-dihydroxy-4-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl]-18-[(S)-hydroxy(4-hydroxyphenyl)methyl]-6,21-bis(hydroxymethyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octaazacyclopentacosan-3-yl]-2-hydroxyacetamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008974 (Bk-1229)
RDKit 3D
169171 0 0 0 0 0 0 0 0999 V2000
14.9700 0.3048 1.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9505 0.2268 0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7368 1.0194 1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1434 0.4461 2.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9607 1.1821 2.9309 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7715 1.3910 2.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9345 0.2458 1.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6066 -0.6790 0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8672 -1.8774 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5907 -1.6483 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4034 -1.1846 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2009 -0.9180 -0.6348 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3688 0.0387 -1.5799 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1327 -0.2458 -2.8840 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0540 0.5338 -3.3938 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2744 1.8759 -3.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6665 2.2405 -2.7488 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8310 3.6025 -3.1452 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7591 1.4979 -3.4330 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8746 1.4415 -2.5753 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3197 0.0944 -3.7514 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9613 -0.0063 -5.1196 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9985 -0.6783 0.2760 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0308 -1.7650 1.1849 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6921 -0.8268 -0.4813 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7259 -2.0531 -1.1404 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5388 -0.7539 0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1979 -0.9006 -0.1490 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1386 0.1499 -1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4341 1.4782 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0906 2.4470 -1.3169 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1833 1.8457 0.4634 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5462 1.4898 0.8082 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4608 1.3849 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5797 2.5234 -1.1233 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0464 2.2279 1.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0855 2.5227 2.8057 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3183 2.6305 2.3320 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2597 3.4565 1.6114 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7632 4.8900 1.4830 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5235 4.9097 0.8068 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7000 5.7226 0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8216 5.5585 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6740 6.3145 -1.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4595 7.2914 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3299 8.0649 -1.6373 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3561 7.4752 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4830 6.6966 1.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5519 3.5626 2.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5350 4.3859 3.3471 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7216 2.8400 2.0745 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2123 2.5899 0.7403 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0083 3.8021 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5617 3.6621 -1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3246 4.6998 -1.5984 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3408 2.6103 -1.6921 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1342 1.4161 0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3617 1.6459 0.6112 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6648 0.0745 0.8100 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2701 -0.2728 0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8156 -0.9425 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9416 -0.2505 -1.3934 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2776 -2.2191 -0.4360 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8620 -3.4729 0.0198 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2921 -3.3638 0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7923 -4.6973 0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1070 -4.8875 1.3173 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0082 -5.6733 0.7873 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7116 -4.4205 -1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7500 -4.8281 -1.6869 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4444 -4.8868 -1.5696 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4155 -5.2319 -0.5854 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6555 -6.6791 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6858 -6.9938 0.7842 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1099 -5.2252 -1.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1251 -5.4556 -2.5407 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8658 -4.9929 -0.6715 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4863 -3.8694 0.1535 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3093 -4.2815 1.6086 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9833 -3.0880 2.2845 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1831 -5.2180 1.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2289 -6.5176 1.1975 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8585 -4.8591 2.3339 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1507 -3.4260 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7321 -4.3597 -0.3512 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1834 -2.1677 -0.8788 N 0 0 0 0 0 0 0 0 0 0 0 0
14.7971 -0.5357 2.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9060 1.3044 2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9819 0.2738 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6193 -0.8094 0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3196 0.7194 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1072 2.0425 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0264 1.0475 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9674 0.7238 3.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1634 -0.6435 2.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3087 2.2178 3.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6102 0.7145 3.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0211 1.9863 1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0468 2.1327 2.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0819 0.8016 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4464 -0.2212 2.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0068 -0.1006 -0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5898 -1.0057 1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7119 -2.5844 1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5881 -2.4806 -0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7351 -0.9560 -1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3662 -2.6380 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4925 -0.5015 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0391 -2.1616 0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9517 -1.8915 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8333 -1.2827 -3.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8765 2.5288 -3.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6278 2.1379 -2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7853 2.2923 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6140 3.9987 -2.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1249 2.0315 -4.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5707 0.8191 -2.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1315 -0.6045 -3.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8053 0.9335 -5.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0764 0.2352 0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8298 -2.5739 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5544 -0.0306 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8109 -1.9991 -2.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6085 -1.5932 1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6644 0.1634 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5718 -0.9693 0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6895 0.1529 -1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0139 -0.2529 -1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7046 2.4870 1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4328 0.4146 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1030 0.5737 -1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4458 1.0159 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9360 2.3380 -2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6757 2.2888 3.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5372 3.1111 0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5886 5.2768 2.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5496 5.5266 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2018 4.7910 -1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7680 6.1862 -2.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0049 8.9337 -2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9739 8.2379 0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4605 6.9047 2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2783 2.4578 2.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3443 2.4152 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8076 3.9246 1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3896 4.7178 0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8631 5.5954 -1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3334 4.5756 -1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3896 -0.6733 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7275 0.7154 1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0718 -0.8153 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3257 -2.3266 -0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2776 -3.8782 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9489 -2.9939 -0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3545 -2.7362 1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5448 -5.8207 1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6434 -4.1199 1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2779 -4.9691 -2.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4816 -4.5255 0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6485 -6.8610 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4340 -7.3104 -1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0279 -6.6947 1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0908 -5.7122 -0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2479 -3.0936 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2347 -4.7016 2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1451 -3.1910 2.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0421 -7.1214 1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5721 -6.8915 0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4637 -2.1659 -1.9212 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 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
17 19 1 0
19 20 1 0
19 21 1 0
21 22 1 0
12 23 1 0
23 24 1 0
23 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
33 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
40 42 1 0
42 43 2 0
43 44 1 0
44 45 2 0
45 46 1 0
45 47 1 0
47 48 2 0
39 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
54 56 2 0
52 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
60 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
66 68 2 0
64 69 1 0
69 70 2 0
69 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
72 75 1 0
75 76 2 0
75 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
79 81 1 0
81 82 1 0
81 83 2 0
78 84 1 0
84 85 2 0
84 86 1 0
21 14 1 0
86 28 1 0
48 42 1 0
1 87 1 0
1 88 1 0
1 89 1 0
2 90 1 0
2 91 1 0
3 92 1 0
3 93 1 0
4 94 1 0
4 95 1 0
5 96 1 0
5 97 1 0
6 98 1 0
6 99 1 0
7100 1 0
7101 1 0
8102 1 0
8103 1 0
9104 1 0
9105 1 0
10106 1 0
10107 1 0
11108 1 0
11109 1 0
12110 1 6
14111 1 1
16112 1 0
16113 1 0
17114 1 1
18115 1 0
19116 1 6
20117 1 0
21118 1 6
22119 1 0
23120 1 1
24121 1 0
25122 1 6
26123 1 0
27124 1 0
27125 1 0
28126 1 1
29127 1 0
29128 1 0
32129 1 0
33130 1 1
34131 1 0
34132 1 0
35133 1 0
38134 1 0
39135 1 6
40136 1 1
41137 1 0
43138 1 0
44139 1 0
46140 1 0
47141 1 0
48142 1 0
51143 1 0
52144 1 6
53145 1 0
53146 1 0
55147 1 0
55148 1 0
59149 1 0
60150 1 0
60151 1 0
63152 1 0
64153 1 1
65154 1 0
65155 1 0
67156 1 0
67157 1 0
71158 1 0
72159 1 1
73160 1 0
73161 1 0
74162 1 0
77163 1 0
78164 1 1
79165 1 1
80166 1 0
82167 1 0
82168 1 0
86169 1 0
M END
PDB for NP0008974 (Bk-1229)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 14.970 0.305 1.863 0.00 0.00 C+0 HETATM 2 C UNK 0 13.950 0.227 0.761 0.00 0.00 C+0 HETATM 3 C UNK 0 12.737 1.019 1.186 0.00 0.00 C+0 HETATM 4 C UNK 0 12.143 0.446 2.453 0.00 0.00 C+0 HETATM 5 C UNK 0 10.961 1.182 2.931 0.00 0.00 C+0 HETATM 6 C UNK 0 9.771 1.391 2.116 0.00 0.00 C+0 HETATM 7 C UNK 0 8.934 0.246 1.627 0.00 0.00 C+0 HETATM 8 C UNK 0 9.607 -0.679 0.696 0.00 0.00 C+0 HETATM 9 C UNK 0 8.867 -1.877 0.218 0.00 0.00 C+0 HETATM 10 C UNK 0 7.591 -1.648 -0.478 0.00 0.00 C+0 HETATM 11 C UNK 0 6.403 -1.185 0.261 0.00 0.00 C+0 HETATM 12 C UNK 0 5.201 -0.918 -0.635 0.00 0.00 C+0 HETATM 13 O UNK 0 5.369 0.039 -1.580 0.00 0.00 O+0 HETATM 14 C UNK 0 5.133 -0.246 -2.884 0.00 0.00 C+0 HETATM 15 O UNK 0 4.054 0.534 -3.394 0.00 0.00 O+0 HETATM 16 C UNK 0 4.274 1.876 -3.140 0.00 0.00 C+0 HETATM 17 C UNK 0 5.667 2.240 -2.749 0.00 0.00 C+0 HETATM 18 O UNK 0 5.831 3.603 -3.145 0.00 0.00 O+0 HETATM 19 C UNK 0 6.759 1.498 -3.433 0.00 0.00 C+0 HETATM 20 O UNK 0 7.875 1.442 -2.575 0.00 0.00 O+0 HETATM 21 C UNK 0 6.320 0.094 -3.751 0.00 0.00 C+0 HETATM 22 O UNK 0 5.961 -0.006 -5.120 0.00 0.00 O+0 HETATM 23 C UNK 0 3.999 -0.678 0.276 0.00 0.00 C+0 HETATM 24 O UNK 0 4.031 -1.765 1.185 0.00 0.00 O+0 HETATM 25 C UNK 0 2.692 -0.827 -0.481 0.00 0.00 C+0 HETATM 26 O UNK 0 2.726 -2.053 -1.140 0.00 0.00 O+0 HETATM 27 C UNK 0 1.539 -0.754 0.486 0.00 0.00 C+0 HETATM 28 C UNK 0 0.198 -0.901 -0.149 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.139 0.150 -1.179 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.434 1.478 -0.644 0.00 0.00 C+0 HETATM 31 O UNK 0 0.091 2.447 -1.317 0.00 0.00 O+0 HETATM 32 N UNK 0 -1.183 1.846 0.463 0.00 0.00 N+0 HETATM 33 C UNK 0 -2.546 1.490 0.808 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.461 1.385 -0.349 0.00 0.00 C+0 HETATM 35 O UNK 0 -3.580 2.523 -1.123 0.00 0.00 O+0 HETATM 36 C UNK 0 -3.046 2.228 1.986 0.00 0.00 C+0 HETATM 37 O UNK 0 -2.086 2.523 2.806 0.00 0.00 O+0 HETATM 38 N UNK 0 -4.318 2.631 2.332 0.00 0.00 N+0 HETATM 39 C UNK 0 -5.260 3.457 1.611 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.763 4.890 1.483 0.00 0.00 C+0 HETATM 41 O UNK 0 -3.523 4.910 0.807 0.00 0.00 O+0 HETATM 42 C UNK 0 -5.700 5.723 0.689 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.822 5.559 -0.672 0.00 0.00 C+0 HETATM 44 C UNK 0 -6.674 6.314 -1.442 0.00 0.00 C+0 HETATM 45 C UNK 0 -7.460 7.291 -0.861 0.00 0.00 C+0 HETATM 46 O UNK 0 -8.330 8.065 -1.637 0.00 0.00 O+0 HETATM 47 C UNK 0 -7.356 7.475 0.500 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.483 6.697 1.268 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.552 3.563 2.368 0.00 0.00 C+0 HETATM 50 O UNK 0 -6.535 4.386 3.347 0.00 0.00 O+0 HETATM 51 N UNK 0 -7.722 2.840 2.075 0.00 0.00 N+0 HETATM 52 C UNK 0 -8.212 2.590 0.740 0.00 0.00 C+0 HETATM 53 C UNK 0 -9.008 3.802 0.309 0.00 0.00 C+0 HETATM 54 C UNK 0 -9.562 3.662 -1.047 0.00 0.00 C+0 HETATM 55 N UNK 0 -10.325 4.700 -1.598 0.00 0.00 N+0 HETATM 56 O UNK 0 -9.341 2.610 -1.692 0.00 0.00 O+0 HETATM 57 C UNK 0 -9.134 1.416 0.717 0.00 0.00 C+0 HETATM 58 O UNK 0 -10.362 1.646 0.611 0.00 0.00 O+0 HETATM 59 N UNK 0 -8.665 0.075 0.810 0.00 0.00 N+0 HETATM 60 C UNK 0 -7.270 -0.273 0.920 0.00 0.00 C+0 HETATM 61 C UNK 0 -6.816 -0.943 -0.322 0.00 0.00 C+0 HETATM 62 O UNK 0 -6.942 -0.251 -1.393 0.00 0.00 O+0 HETATM 63 N UNK 0 -6.278 -2.219 -0.436 0.00 0.00 N+0 HETATM 64 C UNK 0 -6.862 -3.473 0.020 0.00 0.00 C+0 HETATM 65 C UNK 0 -8.292 -3.364 0.397 0.00 0.00 C+0 HETATM 66 C UNK 0 -8.792 -4.697 0.842 0.00 0.00 C+0 HETATM 67 N UNK 0 -10.107 -4.888 1.317 0.00 0.00 N+0 HETATM 68 O UNK 0 -8.008 -5.673 0.787 0.00 0.00 O+0 HETATM 69 C UNK 0 -6.712 -4.420 -1.111 0.00 0.00 C+0 HETATM 70 O UNK 0 -7.750 -4.828 -1.687 0.00 0.00 O+0 HETATM 71 N UNK 0 -5.444 -4.887 -1.570 0.00 0.00 N+0 HETATM 72 C UNK 0 -4.415 -5.232 -0.585 0.00 0.00 C+0 HETATM 73 C UNK 0 -4.656 -6.679 -0.163 0.00 0.00 C+0 HETATM 74 O UNK 0 -3.686 -6.994 0.784 0.00 0.00 O+0 HETATM 75 C UNK 0 -3.110 -5.225 -1.276 0.00 0.00 C+0 HETATM 76 O UNK 0 -3.125 -5.456 -2.541 0.00 0.00 O+0 HETATM 77 N UNK 0 -1.866 -4.993 -0.672 0.00 0.00 N+0 HETATM 78 C UNK 0 -1.486 -3.869 0.154 0.00 0.00 C+0 HETATM 79 C UNK 0 -1.309 -4.282 1.609 0.00 0.00 C+0 HETATM 80 O UNK 0 -0.983 -3.088 2.285 0.00 0.00 O+0 HETATM 81 C UNK 0 -0.183 -5.218 1.732 0.00 0.00 C+0 HETATM 82 N UNK 0 -0.229 -6.518 1.198 0.00 0.00 N+0 HETATM 83 O UNK 0 0.859 -4.859 2.334 0.00 0.00 O+0 HETATM 84 C UNK 0 -0.151 -3.426 -0.382 0.00 0.00 C+0 HETATM 85 O UNK 0 0.732 -4.360 -0.351 0.00 0.00 O+0 HETATM 86 N UNK 0 0.183 -2.168 -0.879 0.00 0.00 N+0 HETATM 87 H UNK 0 14.797 -0.536 2.564 0.00 0.00 H+0 HETATM 88 H UNK 0 14.906 1.304 2.377 0.00 0.00 H+0 HETATM 89 H UNK 0 15.982 0.274 1.410 0.00 0.00 H+0 HETATM 90 H UNK 0 13.619 -0.809 0.560 0.00 0.00 H+0 HETATM 91 H UNK 0 14.320 0.719 -0.173 0.00 0.00 H+0 HETATM 92 H UNK 0 13.107 2.042 1.433 0.00 0.00 H+0 HETATM 93 H UNK 0 12.026 1.048 0.348 0.00 0.00 H+0 HETATM 94 H UNK 0 12.967 0.724 3.253 0.00 0.00 H+0 HETATM 95 H UNK 0 12.163 -0.644 2.538 0.00 0.00 H+0 HETATM 96 H UNK 0 11.309 2.218 3.274 0.00 0.00 H+0 HETATM 97 H UNK 0 10.610 0.715 3.931 0.00 0.00 H+0 HETATM 98 H UNK 0 10.021 1.986 1.162 0.00 0.00 H+0 HETATM 99 H UNK 0 9.047 2.133 2.615 0.00 0.00 H+0 HETATM 100 H UNK 0 8.082 0.802 1.072 0.00 0.00 H+0 HETATM 101 H UNK 0 8.446 -0.221 2.488 0.00 0.00 H+0 HETATM 102 H UNK 0 10.007 -0.101 -0.224 0.00 0.00 H+0 HETATM 103 H UNK 0 10.590 -1.006 1.156 0.00 0.00 H+0 HETATM 104 H UNK 0 8.712 -2.584 1.103 0.00 0.00 H+0 HETATM 105 H UNK 0 9.588 -2.481 -0.413 0.00 0.00 H+0 HETATM 106 H UNK 0 7.735 -0.956 -1.372 0.00 0.00 H+0 HETATM 107 H UNK 0 7.366 -2.638 -1.026 0.00 0.00 H+0 HETATM 108 H UNK 0 6.492 -0.501 1.073 0.00 0.00 H+0 HETATM 109 H UNK 0 6.039 -2.162 0.815 0.00 0.00 H+0 HETATM 110 H UNK 0 4.952 -1.892 -1.141 0.00 0.00 H+0 HETATM 111 H UNK 0 4.833 -1.283 -3.095 0.00 0.00 H+0 HETATM 112 H UNK 0 3.877 2.529 -3.965 0.00 0.00 H+0 HETATM 113 H UNK 0 3.628 2.138 -2.250 0.00 0.00 H+0 HETATM 114 H UNK 0 5.785 2.292 -1.633 0.00 0.00 H+0 HETATM 115 H UNK 0 6.614 3.999 -2.687 0.00 0.00 H+0 HETATM 116 H UNK 0 7.125 2.031 -4.347 0.00 0.00 H+0 HETATM 117 H UNK 0 8.571 0.819 -2.926 0.00 0.00 H+0 HETATM 118 H UNK 0 7.131 -0.605 -3.551 0.00 0.00 H+0 HETATM 119 H UNK 0 5.805 0.934 -5.418 0.00 0.00 H+0 HETATM 120 H UNK 0 4.076 0.235 0.865 0.00 0.00 H+0 HETATM 121 H UNK 0 3.830 -2.574 0.624 0.00 0.00 H+0 HETATM 122 H UNK 0 2.554 -0.031 -1.227 0.00 0.00 H+0 HETATM 123 H UNK 0 2.811 -1.999 -2.110 0.00 0.00 H+0 HETATM 124 H UNK 0 1.609 -1.593 1.238 0.00 0.00 H+0 HETATM 125 H UNK 0 1.664 0.163 1.074 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.572 -0.969 0.624 0.00 0.00 H+0 HETATM 127 H UNK 0 0.690 0.153 -1.923 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.014 -0.253 -1.748 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.705 2.487 1.176 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.433 0.415 1.202 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.103 0.574 -1.015 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.446 1.016 0.019 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.936 2.338 -2.015 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.676 2.289 3.288 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.537 3.111 0.623 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.589 5.277 2.495 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.550 5.527 0.043 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.202 4.791 -1.121 0.00 0.00 H+0 HETATM 139 H UNK 0 -6.768 6.186 -2.517 0.00 0.00 H+0 HETATM 140 H UNK 0 -8.005 8.934 -2.050 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.974 8.238 0.943 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.460 6.905 2.320 0.00 0.00 H+0 HETATM 143 H UNK 0 -8.278 2.458 2.869 0.00 0.00 H+0 HETATM 144 H UNK 0 -7.344 2.415 0.058 0.00 0.00 H+0 HETATM 145 H UNK 0 -9.808 3.925 1.081 0.00 0.00 H+0 HETATM 146 H UNK 0 -8.390 4.718 0.382 0.00 0.00 H+0 HETATM 147 H UNK 0 -9.863 5.595 -1.853 0.00 0.00 H+0 HETATM 148 H UNK 0 -11.333 4.576 -1.746 0.00 0.00 H+0 HETATM 149 H UNK 0 -9.390 -0.673 0.793 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.728 0.715 1.050 0.00 0.00 H+0 HETATM 151 H UNK 0 -7.072 -0.815 1.841 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.326 -2.327 -0.914 0.00 0.00 H+0 HETATM 153 H UNK 0 -6.278 -3.878 0.889 0.00 0.00 H+0 HETATM 154 H UNK 0 -8.949 -2.994 -0.398 0.00 0.00 H+0 HETATM 155 H UNK 0 -8.354 -2.736 1.339 0.00 0.00 H+0 HETATM 156 H UNK 0 -10.545 -5.821 1.229 0.00 0.00 H+0 HETATM 157 H UNK 0 -10.643 -4.120 1.753 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.278 -4.969 -2.604 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.482 -4.526 0.237 0.00 0.00 H+0 HETATM 160 H UNK 0 -5.649 -6.861 0.235 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.434 -7.310 -1.059 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.028 -6.695 1.675 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.091 -5.712 -0.831 0.00 0.00 H+0 HETATM 164 H UNK 0 -2.248 -3.094 0.122 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.235 -4.702 2.010 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.145 -3.191 2.771 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.042 -7.121 1.358 0.00 0.00 H+0 HETATM 168 H UNK 0 0.572 -6.891 0.629 0.00 0.00 H+0 HETATM 169 H UNK 0 0.464 -2.166 -1.921 0.00 0.00 H+0 CONECT 1 2 87 88 89 CONECT 2 1 3 90 91 CONECT 3 2 4 92 93 CONECT 4 3 5 94 95 CONECT 5 4 6 96 97 CONECT 6 5 7 98 99 CONECT 7 6 8 100 101 CONECT 8 7 9 102 103 CONECT 9 8 10 104 105 CONECT 10 9 11 106 107 CONECT 11 10 12 108 109 CONECT 12 11 13 23 110 CONECT 13 12 14 CONECT 14 13 15 21 111 CONECT 15 14 16 CONECT 16 15 17 112 113 CONECT 17 16 18 19 114 CONECT 18 17 115 CONECT 19 17 20 21 116 CONECT 20 19 117 CONECT 21 19 22 14 118 CONECT 22 21 119 CONECT 23 12 24 25 120 CONECT 24 23 121 CONECT 25 23 26 27 122 CONECT 26 25 123 CONECT 27 25 28 124 125 CONECT 28 27 29 86 126 CONECT 29 28 30 127 128 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 129 CONECT 33 32 34 36 130 CONECT 34 33 35 131 132 CONECT 35 34 133 CONECT 36 33 37 38 CONECT 37 36 CONECT 38 36 39 134 CONECT 39 38 40 49 135 CONECT 40 39 41 42 136 CONECT 41 40 137 CONECT 42 40 43 48 CONECT 43 42 44 138 CONECT 44 43 45 139 CONECT 45 44 46 47 CONECT 46 45 140 CONECT 47 45 48 141 CONECT 48 47 42 142 CONECT 49 39 50 51 CONECT 50 49 CONECT 51 49 52 143 CONECT 52 51 53 57 144 CONECT 53 52 54 145 146 CONECT 54 53 55 56 CONECT 55 54 147 148 CONECT 56 54 CONECT 57 52 58 59 CONECT 58 57 CONECT 59 57 60 149 CONECT 60 59 61 150 151 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 152 CONECT 64 63 65 69 153 CONECT 65 64 66 154 155 CONECT 66 65 67 68 CONECT 67 66 156 157 CONECT 68 66 CONECT 69 64 70 71 CONECT 70 69 CONECT 71 69 72 158 CONECT 72 71 73 75 159 CONECT 73 72 74 160 161 CONECT 74 73 162 CONECT 75 72 76 77 CONECT 76 75 CONECT 77 75 78 163 CONECT 78 77 79 84 164 CONECT 79 78 80 81 165 CONECT 80 79 166 CONECT 81 79 82 83 CONECT 82 81 167 168 CONECT 83 81 CONECT 84 78 85 86 CONECT 85 84 CONECT 86 84 28 169 CONECT 87 1 CONECT 88 1 CONECT 89 1 CONECT 90 2 CONECT 91 2 CONECT 92 3 CONECT 93 3 CONECT 94 4 CONECT 95 4 CONECT 96 5 CONECT 97 5 CONECT 98 6 CONECT 99 6 CONECT 100 7 CONECT 101 7 CONECT 102 8 CONECT 103 8 CONECT 104 9 CONECT 105 9 CONECT 106 10 CONECT 107 10 CONECT 108 11 CONECT 109 11 CONECT 110 12 CONECT 111 14 CONECT 112 16 CONECT 113 16 CONECT 114 17 CONECT 115 18 CONECT 116 19 CONECT 117 20 CONECT 118 21 CONECT 119 22 CONECT 120 23 CONECT 121 24 CONECT 122 25 CONECT 123 26 CONECT 124 27 CONECT 125 27 CONECT 126 28 CONECT 127 29 CONECT 128 29 CONECT 129 32 CONECT 130 33 CONECT 131 34 CONECT 132 34 CONECT 133 35 CONECT 134 38 CONECT 135 39 CONECT 136 40 CONECT 137 41 CONECT 138 43 CONECT 139 44 CONECT 140 46 CONECT 141 47 CONECT 142 48 CONECT 143 51 CONECT 144 52 CONECT 145 53 CONECT 146 53 CONECT 147 55 CONECT 148 55 CONECT 149 59 CONECT 150 60 CONECT 151 60 CONECT 152 63 CONECT 153 64 CONECT 154 65 CONECT 155 65 CONECT 156 67 CONECT 157 67 CONECT 158 71 CONECT 159 72 CONECT 160 73 CONECT 161 73 CONECT 162 74 CONECT 163 77 CONECT 164 78 CONECT 165 79 CONECT 166 80 CONECT 167 82 CONECT 168 82 CONECT 169 86 MASTER 0 0 0 0 0 0 0 0 169 0 342 0 END SMILES for NP0008974 (Bk-1229)[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]([H])(O[H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])[C@]([H])(O[H])C(=O)N([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]1([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])O[H] INCHI for NP0008974 (Bk-1229)InChI=1S/C52H83N11O23/c1-2-3-4-5-6-7-8-9-10-11-33(86-52-44(77)42(75)32(68)23-85-52)41(74)31(67)16-25-17-36(71)59-29(21-64)48(81)62-38(40(73)24-12-14-26(66)15-13-24)51(84)60-27(18-34(53)69)46(79)56-20-37(72)58-28(19-35(54)70)47(80)61-30(22-65)49(82)63-39(50(83)57-25)43(76)45(55)78/h12-15,25,27-33,38-44,52,64-68,73-77H,2-11,16-23H2,1H3,(H2,53,69)(H2,54,70)(H2,55,78)(H,56,79)(H,57,83)(H,58,72)(H,59,71)(H,60,84)(H,61,80)(H,62,81)(H,63,82)/t25-,27+,28-,29+,30-,31-,32-,33-,38+,39-,40-,41+,42+,43-,44-,52+/m0/s1 3D Structure for NP0008974 (Bk-1229) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C52H83N11O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1230.2900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1229.56633 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-[(3S,6S,9S,15R,18R,21R,25S)-9,15-bis(carbamoylmethyl)-25-[(2S,3R,4S)-2,3-dihydroxy-4-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl]-18-[(S)-hydroxy(4-hydroxyphenyl)methyl]-6,21-bis(hydroxymethyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octaazacyclopentacosan-3-yl]-2-hydroxyacetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-[(3S,6S,9S,15R,18R,21R,25S)-9,15-bis(carbamoylmethyl)-25-[(2S,3R,4S)-2,3-dihydroxy-4-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl]-18-[(S)-hydroxy(4-hydroxyphenyl)methyl]-6,21-bis(hydroxymethyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octaazacyclopentacosan-3-yl]-2-hydroxyacetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCC(O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O)C(O)C(O)CC1CC(=O)N[C@H](CO)C(=O)NC(C(O)C2=CC=C(O)C=C2)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@H](O)C(N)=O)C(=O)N1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H83N11O23/c1-2-3-4-5-6-7-8-9-10-11-33(86-52-44(77)42(75)32(68)23-85-52)41(74)31(67)16-25-17-36(71)59-29(21-64)48(81)62-38(40(73)24-12-14-26(66)15-13-24)51(84)60-27(18-34(53)69)46(79)56-20-37(72)58-28(19-35(54)70)47(80)61-30(22-65)49(82)63-39(50(83)57-25)43(76)45(55)78/h12-15,25,27-33,38-44,52,64-68,73-77H,2-11,16-23H2,1H3,(H2,53,69)(H2,54,70)(H2,55,78)(H,56,79)(H,57,83)(H,58,72)(H,59,71)(H,60,84)(H,61,80)(H,62,81)(H,63,82)/t25?,27-,28+,29-,30+,31?,32+,33?,38?,39+,40?,41?,42-,43+,44+,52-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WATGQJRVYCRUDS-TWEVVRIGSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA018348 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445451 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 45104962 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
