Showing NP-Card for Burkholidine 1119 (NP0011099)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 20:54:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:07:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011099 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Burkholidine 1119 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Burkholidine 1119 is found in Burkholderia ambifaria. Based on a literature review very few articles have been published on 2-[(3S,6S,9S,15R,18R,21R,25R)-15-(2-aminoethyl)-25-[(2R,3R,4S)-2,3-dihydroxy-4-{[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl]-2,5,8,11,14,17,20,23-octahydroxy-18-[(R)-hydroxy(4-hydroxyphenyl)methyl]-3-[(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-9-yl]ethanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011099 (Burkholidine 1119)
Mrv1652307012121363D
169171 0 0 0 0 999 V2000
14.5806 0.8710 1.5459 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1747 1.3014 1.9887 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7227 0.2627 3.0270 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3777 0.5535 3.5659 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3238 0.5640 2.4599 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2565 -0.7331 1.7802 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2570 -0.8958 0.7192 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8108 -0.9032 0.9342 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0863 0.2702 1.4844 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6147 0.1858 1.5267 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6875 0.2492 0.4196 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7595 -0.6361 -0.8085 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7116 -0.5310 -1.6037 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6756 -0.4432 -2.3918 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4844 -0.7246 -3.7836 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7070 -1.0029 -4.3848 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8748 -0.2355 -3.8244 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7846 -0.0779 -4.8988 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4064 1.0954 -3.3397 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4289 1.8412 -2.7436 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2913 0.9727 -2.3519 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2891 1.9244 -2.5577 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3275 -0.8957 -1.3233 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4274 -2.0335 -2.0951 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6575 0.1944 -1.9507 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5911 1.3811 -1.1613 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2699 0.0085 -2.4385 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1686 -0.3481 -1.5093 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2827 -1.6615 -0.8716 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0158 -2.4368 -0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7068 -2.2876 -2.0115 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4756 -3.3025 0.0545 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6050 -2.9949 1.4070 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1256 -4.2148 2.2305 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9014 -5.3286 1.9348 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9388 -2.6641 1.9461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9052 -2.6375 3.2491 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1556 -2.3843 1.3854 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2744 -3.1254 0.8781 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1864 -4.5960 0.7941 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2326 -5.0548 -0.0677 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5131 -5.2545 0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2397 -5.7072 1.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4718 -6.2750 1.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9426 -6.3730 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1862 -6.9428 -0.1061 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2347 -5.9285 -0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9810 -5.3547 -0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7249 -2.5157 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9831 -2.7504 -1.4334 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8717 -1.7403 -0.5979 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1627 -1.9287 0.0202 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2225 -1.4927 -0.9837 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1716 -2.3187 -2.2504 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8915 -2.1864 -2.8568 N 0 0 1 0 0 0 0 0 0 0 0 0
-8.2935 -1.2170 1.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5941 -1.9136 2.3603 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1134 0.1724 1.5034 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7895 1.2279 0.7626 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8506 2.4014 1.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9413 2.6462 2.2253 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7453 3.2446 1.9395 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8900 3.8302 0.8875 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4321 5.2075 0.6895 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3955 6.0578 1.9072 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9418 7.3892 1.7937 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9453 5.7434 3.0094 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4862 3.7068 1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2139 2.7699 2.0906 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3743 4.4501 0.8223 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0619 4.9814 -0.4470 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7198 6.4784 -0.1853 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7992 7.1417 0.3707 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9747 4.4305 -1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2909 5.4022 -1.8318 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4950 3.1798 -1.5558 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8055 2.1273 -0.8582 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8456 2.1378 0.6231 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2454 3.3052 1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5965 4.2900 0.5174 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3497 3.3668 2.5415 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1127 0.7694 -1.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2907 0.3601 -1.2331 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1465 -0.0683 -2.0626 N 0 0 0 0 0 0 0 0 0 0 0 0
14.9090 1.5655 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2768 0.9017 2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5303 -0.1731 1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2797 2.2901 2.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5316 1.2992 1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7906 -0.7565 2.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4462 0.3610 3.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1045 -0.2825 4.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3757 1.5214 4.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6011 1.3467 1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3841 0.8960 2.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3116 -0.9543 1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1581 -1.5931 2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4476 -0.1222 -0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5084 -1.8868 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6912 -1.7337 1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3249 -1.4484 0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4797 1.2055 1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4223 0.3629 2.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4189 -0.8407 2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2436 0.8693 2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6647 -0.0152 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4903 1.3216 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9412 -1.6613 -0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5833 -1.1345 -2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9006 -2.0956 -4.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6577 -0.9720 -5.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3783 -0.8300 -3.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5782 0.4328 -4.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0214 1.6628 -4.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2156 2.7900 -2.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6793 1.1123 -1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7894 1.7460 -3.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7765 -1.1966 -0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5829 -2.8278 -1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2519 0.5018 -2.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1402 2.0425 -1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2927 -0.7209 -3.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8990 0.9528 -2.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3098 0.4235 -0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0171 -2.3563 -1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5383 -1.5547 0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7238 -4.2786 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9019 -2.1797 1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0457 -4.3744 2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3033 -3.9966 3.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5591 -5.7642 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3820 -1.3006 1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1704 -2.9170 1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8898 -4.9388 1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1045 -6.0521 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8299 -5.6083 2.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0442 -6.6344 2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9605 -6.2741 -0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5991 -5.9987 -1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4358 -5.0217 -1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7916 -0.9000 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3839 -3.0082 0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2054 -1.5243 -0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0767 -0.4349 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3037 -3.4019 -1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0112 -1.9753 -2.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4929 -3.0499 -3.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7608 -1.3416 -3.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4155 0.4543 2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8204 0.9756 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2407 1.4759 -0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4757 3.4960 2.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0969 3.2828 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5397 5.0623 0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0726 5.7195 -0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6281 7.9299 0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5953 7.7890 2.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6615 4.6586 1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9779 4.9716 -1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8814 6.5516 0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4916 6.9107 -1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5436 7.6520 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6417 2.8700 -2.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6668 2.2310 -1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2962 1.2341 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9055 1.9542 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6982 5.2862 0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0243 4.0882 -0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4634 -0.4450 -3.0005 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
52 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 2 0 0 0 0
63 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
71 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 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 2 0 0 0 0
77 82 1 0 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
21 14 1 0 0 0 0
84 28 1 0 0 0 0
48 42 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
2 88 1 0 0 0 0
2 89 1 0 0 0 0
3 90 1 0 0 0 0
3 91 1 0 0 0 0
4 92 1 0 0 0 0
4 93 1 0 0 0 0
5 94 1 0 0 0 0
5 95 1 0 0 0 0
6 96 1 0 0 0 0
6 97 1 0 0 0 0
7 98 1 0 0 0 0
7 99 1 0 0 0 0
8100 1 0 0 0 0
8101 1 0 0 0 0
9102 1 0 0 0 0
9103 1 0 0 0 0
10104 1 0 0 0 0
10105 1 0 0 0 0
11106 1 0 0 0 0
11107 1 0 0 0 0
12108 1 1 0 0 0
14109 1 1 0 0 0
16110 1 0 0 0 0
16111 1 0 0 0 0
17112 1 1 0 0 0
18113 1 0 0 0 0
19114 1 6 0 0 0
20115 1 0 0 0 0
21116 1 1 0 0 0
22117 1 0 0 0 0
23118 1 1 0 0 0
24119 1 0 0 0 0
25120 1 6 0 0 0
26121 1 0 0 0 0
27122 1 0 0 0 0
27123 1 0 0 0 0
28124 1 1 0 0 0
29125 1 0 0 0 0
29126 1 0 0 0 0
32127 1 0 0 0 0
33128 1 1 0 0 0
34129 1 0 0 0 0
34130 1 0 0 0 0
35131 1 0 0 0 0
38132 1 0 0 0 0
39133 1 1 0 0 0
40134 1 1 0 0 0
41135 1 0 0 0 0
43136 1 0 0 0 0
44137 1 0 0 0 0
46138 1 0 0 0 0
47139 1 0 0 0 0
48140 1 0 0 0 0
51141 1 0 0 0 0
52142 1 1 0 0 0
53143 1 0 0 0 0
53144 1 0 0 0 0
54145 1 0 0 0 0
54146 1 0 0 0 0
55147 1 0 0 0 0
55148 1 0 0 0 0
58149 1 0 0 0 0
59150 1 0 0 0 0
59151 1 0 0 0 0
62152 1 0 0 0 0
63153 1 6 0 0 0
64154 1 0 0 0 0
64155 1 0 0 0 0
66156 1 0 0 0 0
66157 1 0 0 0 0
70158 1 0 0 0 0
71159 1 6 0 0 0
72160 1 0 0 0 0
72161 1 0 0 0 0
73162 1 0 0 0 0
76163 1 0 0 0 0
77164 1 1 0 0 0
78165 1 0 0 0 0
78166 1 0 0 0 0
80167 1 0 0 0 0
80168 1 0 0 0 0
84169 1 0 0 0 0
M END
3D MOL for NP0011099 (Burkholidine 1119)
RDKit 3D
169171 0 0 0 0 0 0 0 0999 V2000
14.5806 0.8710 1.5459 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1747 1.3014 1.9887 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7227 0.2627 3.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3777 0.5535 3.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3238 0.5640 2.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2565 -0.7331 1.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2570 -0.8958 0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8108 -0.9032 0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0863 0.2702 1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6147 0.1858 1.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6875 0.2492 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7595 -0.6361 -0.8085 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7116 -0.5310 -1.6037 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6756 -0.4432 -2.3918 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4844 -0.7246 -3.7836 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7070 -1.0029 -4.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8748 -0.2355 -3.8244 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7846 -0.0779 -4.8988 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4064 1.0954 -3.3397 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4289 1.8412 -2.7436 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2913 0.9727 -2.3519 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2891 1.9244 -2.5577 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3275 -0.8957 -1.3233 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4274 -2.0335 -2.0951 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6575 0.1944 -1.9507 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5911 1.3811 -1.1613 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2699 0.0085 -2.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1686 -0.3481 -1.5093 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2827 -1.6615 -0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0158 -2.4368 -0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7068 -2.2876 -2.0115 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4756 -3.3025 0.0545 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6050 -2.9949 1.4070 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1256 -4.2148 2.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9014 -5.3286 1.9348 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9388 -2.6641 1.9461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9052 -2.6375 3.2491 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1556 -2.3843 1.3854 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2744 -3.1254 0.8781 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1864 -4.5960 0.7941 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2326 -5.0548 -0.0677 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5131 -5.2545 0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2397 -5.7072 1.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4718 -6.2750 1.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9426 -6.3730 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1862 -6.9428 -0.1061 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2347 -5.9285 -0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9810 -5.3547 -0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7249 -2.5157 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9831 -2.7504 -1.4334 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8717 -1.7403 -0.5979 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1627 -1.9287 0.0202 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2225 -1.4927 -0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1716 -2.3187 -2.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8915 -2.1864 -2.8568 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2935 -1.2170 1.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5941 -1.9136 2.3603 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1134 0.1724 1.5034 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7895 1.2279 0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8506 2.4014 1.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9413 2.6462 2.2253 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7453 3.2446 1.9395 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8900 3.8302 0.8875 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4321 5.2075 0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3955 6.0578 1.9072 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9418 7.3892 1.7937 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9453 5.7434 3.0094 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4862 3.7068 1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2139 2.7699 2.0906 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3743 4.4501 0.8223 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0619 4.9814 -0.4470 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7198 6.4784 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7992 7.1417 0.3707 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9747 4.4305 -1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2909 5.4022 -1.8318 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4950 3.1798 -1.5558 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8055 2.1273 -0.8582 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8456 2.1378 0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2454 3.3052 1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5965 4.2900 0.5174 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3497 3.3668 2.5415 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1127 0.7694 -1.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2907 0.3601 -1.2331 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1465 -0.0683 -2.0626 N 0 0 0 0 0 0 0 0 0 0 0 0
14.9090 1.5655 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2768 0.9017 2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5303 -0.1731 1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2797 2.2901 2.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5316 1.2992 1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7906 -0.7565 2.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4462 0.3610 3.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1045 -0.2825 4.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3757 1.5214 4.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6011 1.3467 1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3841 0.8960 2.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3116 -0.9543 1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1581 -1.5931 2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4476 -0.1222 -0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5084 -1.8868 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6912 -1.7337 1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3249 -1.4484 0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4797 1.2055 1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4223 0.3629 2.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4189 -0.8407 2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2436 0.8693 2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6647 -0.0152 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4903 1.3216 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9412 -1.6613 -0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5833 -1.1345 -2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9006 -2.0956 -4.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6577 -0.9720 -5.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3783 -0.8300 -3.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5782 0.4328 -4.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0214 1.6628 -4.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2156 2.7900 -2.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6793 1.1123 -1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7894 1.7460 -3.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7765 -1.1966 -0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5829 -2.8278 -1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2519 0.5018 -2.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1402 2.0425 -1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2927 -0.7209 -3.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8990 0.9528 -2.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3098 0.4235 -0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0171 -2.3563 -1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5383 -1.5547 0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7238 -4.2786 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9019 -2.1797 1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0457 -4.3744 2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3033 -3.9966 3.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5591 -5.7642 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3820 -1.3006 1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1704 -2.9170 1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8898 -4.9388 1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1045 -6.0521 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8299 -5.6083 2.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0442 -6.6344 2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9605 -6.2741 -0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5991 -5.9987 -1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4358 -5.0217 -1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7916 -0.9000 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3839 -3.0082 0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2054 -1.5243 -0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0767 -0.4349 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3037 -3.4019 -1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0112 -1.9753 -2.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4929 -3.0499 -3.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7608 -1.3416 -3.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4155 0.4543 2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8204 0.9756 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2407 1.4759 -0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4757 3.4960 2.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0969 3.2828 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5397 5.0623 0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0726 5.7195 -0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6281 7.9299 0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5953 7.7890 2.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6615 4.6586 1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9779 4.9716 -1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8814 6.5516 0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4916 6.9107 -1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5436 7.6520 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6417 2.8700 -2.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6668 2.2310 -1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2962 1.2341 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9055 1.9542 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6982 5.2862 0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0243 4.0882 -0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4634 -0.4450 -3.0005 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
52 56 1 0
56 57 2 0
56 58 1 0
58 59 1 0
59 60 1 0
60 61 2 0
60 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
65 67 2 0
63 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
71 74 1 0
74 75 2 0
74 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
79 81 2 0
77 82 1 0
82 83 2 0
82 84 1 0
21 14 1 0
84 28 1 0
48 42 1 0
1 85 1 0
1 86 1 0
1 87 1 0
2 88 1 0
2 89 1 0
3 90 1 0
3 91 1 0
4 92 1 0
4 93 1 0
5 94 1 0
5 95 1 0
6 96 1 0
6 97 1 0
7 98 1 0
7 99 1 0
8100 1 0
8101 1 0
9102 1 0
9103 1 0
10104 1 0
10105 1 0
11106 1 0
11107 1 0
12108 1 1
14109 1 1
16110 1 0
16111 1 0
17112 1 1
18113 1 0
19114 1 6
20115 1 0
21116 1 1
22117 1 0
23118 1 1
24119 1 0
25120 1 6
26121 1 0
27122 1 0
27123 1 0
28124 1 1
29125 1 0
29126 1 0
32127 1 0
33128 1 1
34129 1 0
34130 1 0
35131 1 0
38132 1 0
39133 1 1
40134 1 1
41135 1 0
43136 1 0
44137 1 0
46138 1 0
47139 1 0
48140 1 0
51141 1 0
52142 1 1
53143 1 0
53144 1 0
54145 1 0
54146 1 0
55147 1 0
55148 1 0
58149 1 0
59150 1 0
59151 1 0
62152 1 0
63153 1 6
64154 1 0
64155 1 0
66156 1 0
66157 1 0
70158 1 0
71159 1 6
72160 1 0
72161 1 0
73162 1 0
76163 1 0
77164 1 1
78165 1 0
78166 1 0
80167 1 0
80168 1 0
84169 1 0
M END
3D SDF for NP0011099 (Burkholidine 1119)
Mrv1652307012121363D
169171 0 0 0 0 999 V2000
14.5806 0.8710 1.5459 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1747 1.3014 1.9887 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7227 0.2627 3.0270 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3777 0.5535 3.5659 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3238 0.5640 2.4599 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2565 -0.7331 1.7802 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2570 -0.8958 0.7192 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8108 -0.9032 0.9342 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0863 0.2702 1.4844 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6147 0.1858 1.5267 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6875 0.2492 0.4196 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7595 -0.6361 -0.8085 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7116 -0.5310 -1.6037 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6756 -0.4432 -2.3918 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4844 -0.7246 -3.7836 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7070 -1.0029 -4.3848 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8748 -0.2355 -3.8244 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7846 -0.0779 -4.8988 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4064 1.0954 -3.3397 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4289 1.8412 -2.7436 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2913 0.9727 -2.3519 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2891 1.9244 -2.5577 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3275 -0.8957 -1.3233 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4274 -2.0335 -2.0951 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6575 0.1944 -1.9507 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5911 1.3811 -1.1613 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2699 0.0085 -2.4385 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1686 -0.3481 -1.5093 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2827 -1.6615 -0.8716 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0158 -2.4368 -0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7068 -2.2876 -2.0115 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4756 -3.3025 0.0545 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6050 -2.9949 1.4070 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1256 -4.2148 2.2305 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9014 -5.3286 1.9348 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9388 -2.6641 1.9461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9052 -2.6375 3.2491 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1556 -2.3843 1.3854 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2744 -3.1254 0.8781 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1864 -4.5960 0.7941 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2326 -5.0548 -0.0677 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5131 -5.2545 0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2397 -5.7072 1.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4718 -6.2750 1.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9426 -6.3730 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1862 -6.9428 -0.1061 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2347 -5.9285 -0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9810 -5.3547 -0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7249 -2.5157 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9831 -2.7504 -1.4334 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8717 -1.7403 -0.5979 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1627 -1.9287 0.0202 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2225 -1.4927 -0.9837 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1716 -2.3187 -2.2504 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8915 -2.1864 -2.8568 N 0 0 1 0 0 0 0 0 0 0 0 0
-8.2935 -1.2170 1.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5941 -1.9136 2.3603 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1134 0.1724 1.5034 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7895 1.2279 0.7626 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8506 2.4014 1.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9413 2.6462 2.2253 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7453 3.2446 1.9395 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8900 3.8302 0.8875 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4321 5.2075 0.6895 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3955 6.0578 1.9072 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9418 7.3892 1.7937 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9453 5.7434 3.0094 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4862 3.7068 1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2139 2.7699 2.0906 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3743 4.4501 0.8223 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0619 4.9814 -0.4470 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7198 6.4784 -0.1853 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7992 7.1417 0.3707 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9747 4.4305 -1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2909 5.4022 -1.8318 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4950 3.1798 -1.5558 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8055 2.1273 -0.8582 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8456 2.1378 0.6231 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2454 3.3052 1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5965 4.2900 0.5174 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3497 3.3668 2.5415 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1127 0.7694 -1.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2907 0.3601 -1.2331 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1465 -0.0683 -2.0626 N 0 0 0 0 0 0 0 0 0 0 0 0
14.9090 1.5655 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2768 0.9017 2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5303 -0.1731 1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2797 2.2901 2.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5316 1.2992 1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7906 -0.7565 2.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4462 0.3610 3.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1045 -0.2825 4.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3757 1.5214 4.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6011 1.3467 1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3841 0.8960 2.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3116 -0.9543 1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1581 -1.5931 2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4476 -0.1222 -0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5084 -1.8868 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6912 -1.7337 1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3249 -1.4484 0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4797 1.2055 1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4223 0.3629 2.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4189 -0.8407 2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2436 0.8693 2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6647 -0.0152 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4903 1.3216 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9412 -1.6613 -0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5833 -1.1345 -2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9006 -2.0956 -4.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6577 -0.9720 -5.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3783 -0.8300 -3.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5782 0.4328 -4.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0214 1.6628 -4.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2156 2.7900 -2.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6793 1.1123 -1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7894 1.7460 -3.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7765 -1.1966 -0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5829 -2.8278 -1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2519 0.5018 -2.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1402 2.0425 -1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2927 -0.7209 -3.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8990 0.9528 -2.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3098 0.4235 -0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0171 -2.3563 -1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5383 -1.5547 0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7238 -4.2786 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9019 -2.1797 1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0457 -4.3744 2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3033 -3.9966 3.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5591 -5.7642 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3820 -1.3006 1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1704 -2.9170 1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8898 -4.9388 1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1045 -6.0521 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8299 -5.6083 2.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0442 -6.6344 2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9605 -6.2741 -0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5991 -5.9987 -1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4358 -5.0217 -1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7916 -0.9000 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3839 -3.0082 0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2054 -1.5243 -0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0767 -0.4349 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3037 -3.4019 -1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0112 -1.9753 -2.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4929 -3.0499 -3.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7608 -1.3416 -3.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4155 0.4543 2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8204 0.9756 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2407 1.4759 -0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4757 3.4960 2.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0969 3.2828 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5397 5.0623 0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0726 5.7195 -0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6281 7.9299 0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5953 7.7890 2.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6615 4.6586 1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9779 4.9716 -1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8814 6.5516 0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4916 6.9107 -1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5436 7.6520 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6417 2.8700 -2.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6668 2.2310 -1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2962 1.2341 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9055 1.9542 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6982 5.2862 0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0243 4.0882 -0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4634 -0.4450 -3.0005 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
52 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 2 0 0 0 0
63 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
71 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 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 2 0 0 0 0
77 82 1 0 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
21 14 1 0 0 0 0
84 28 1 0 0 0 0
48 42 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
2 88 1 0 0 0 0
2 89 1 0 0 0 0
3 90 1 0 0 0 0
3 91 1 0 0 0 0
4 92 1 0 0 0 0
4 93 1 0 0 0 0
5 94 1 0 0 0 0
5 95 1 0 0 0 0
6 96 1 0 0 0 0
6 97 1 0 0 0 0
7 98 1 0 0 0 0
7 99 1 0 0 0 0
8100 1 0 0 0 0
8101 1 0 0 0 0
9102 1 0 0 0 0
9103 1 0 0 0 0
10104 1 0 0 0 0
10105 1 0 0 0 0
11106 1 0 0 0 0
11107 1 0 0 0 0
12108 1 1 0 0 0
14109 1 1 0 0 0
16110 1 0 0 0 0
16111 1 0 0 0 0
17112 1 1 0 0 0
18113 1 0 0 0 0
19114 1 6 0 0 0
20115 1 0 0 0 0
21116 1 1 0 0 0
22117 1 0 0 0 0
23118 1 1 0 0 0
24119 1 0 0 0 0
25120 1 6 0 0 0
26121 1 0 0 0 0
27122 1 0 0 0 0
27123 1 0 0 0 0
28124 1 1 0 0 0
29125 1 0 0 0 0
29126 1 0 0 0 0
32127 1 0 0 0 0
33128 1 1 0 0 0
34129 1 0 0 0 0
34130 1 0 0 0 0
35131 1 0 0 0 0
38132 1 0 0 0 0
39133 1 1 0 0 0
40134 1 1 0 0 0
41135 1 0 0 0 0
43136 1 0 0 0 0
44137 1 0 0 0 0
46138 1 0 0 0 0
47139 1 0 0 0 0
48140 1 0 0 0 0
51141 1 0 0 0 0
52142 1 1 0 0 0
53143 1 0 0 0 0
53144 1 0 0 0 0
54145 1 0 0 0 0
54146 1 0 0 0 0
55147 1 0 0 0 0
55148 1 0 0 0 0
58149 1 0 0 0 0
59150 1 0 0 0 0
59151 1 0 0 0 0
62152 1 0 0 0 0
63153 1 6 0 0 0
64154 1 0 0 0 0
64155 1 0 0 0 0
66156 1 0 0 0 0
66157 1 0 0 0 0
70158 1 0 0 0 0
71159 1 6 0 0 0
72160 1 0 0 0 0
72161 1 0 0 0 0
73162 1 0 0 0 0
76163 1 0 0 0 0
77164 1 1 0 0 0
78165 1 0 0 0 0
78166 1 0 0 0 0
80167 1 0 0 0 0
80168 1 0 0 0 0
84169 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011099
> <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([H])([H])N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])C([H])([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/C52H85N11O21/c1-2-3-4-5-6-7-8-9-10-11-36(84-52-45(76)44(75)35(68)25-83-52)43(74)34(67)18-27-19-39(71)59-32(23-64)50(81)63-41(42(73)26-12-14-28(66)15-13-26)51(82)60-29(16-17-53)46(77)56-22-40(72)58-30(20-37(54)69)48(79)62-33(24-65)49(80)61-31(21-38(55)70)47(78)57-27/h12-15,27,29-36,41-45,52,64-68,73-76H,2-11,16-25,53H2,1H3,(H2,54,69)(H2,55,70)(H,56,77)(H,57,78)(H,58,72)(H,59,71)(H,60,82)(H,61,80)(H,62,79)(H,63,81)/t27-,29-,30+,31+,32-,33+,34-,35-,36+,41-,42-,43-,44+,45-,52-/m1/s1
> <INCHI_KEY>
PCAQFZPDERWHAA-AMNWSHGDSA-N
> <FORMULA>
C52H85N11O21
> <MOLECULAR_WEIGHT>
1200.308
> <EXACT_MASS>
1199.592148801
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
169
> <JCHEM_AVERAGE_POLARIZABILITY>
122.30839422306784
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(3S,6S,9S,15R,18R,21R,25R)-15-(2-aminoethyl)-3-(carbamoylmethyl)-25-[(2R,3R)-2,3-dihydroxy-4-{[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl]-18-[(R)-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-9-yl]acetamide
> <ALOGPS_LOGP>
-1.86
> <JCHEM_LOGP>
-9.603041559066058
> <ALOGPS_LOGS>
-2.85
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.1015455373393
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.19685522902792
> <JCHEM_PKA_STRONGEST_BASIC>
9.791441395186318
> <JCHEM_POLAR_SURFACE_AREA>
545.5299999999999
> <JCHEM_REFRACTIVITY>
288.32290000000023
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.69e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(3S,6S,9S,15R,18R,21R,25R)-15-(2-aminoethyl)-3-(carbamoylmethyl)-25-[(2R,3R)-2,3-dihydroxy-4-{[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl]-18-[(R)-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-9-yl]acetamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011099 (Burkholidine 1119)
RDKit 3D
169171 0 0 0 0 0 0 0 0999 V2000
14.5806 0.8710 1.5459 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1747 1.3014 1.9887 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7227 0.2627 3.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3777 0.5535 3.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3238 0.5640 2.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2565 -0.7331 1.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2570 -0.8958 0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8108 -0.9032 0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0863 0.2702 1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6147 0.1858 1.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6875 0.2492 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7595 -0.6361 -0.8085 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7116 -0.5310 -1.6037 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6756 -0.4432 -2.3918 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4844 -0.7246 -3.7836 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7070 -1.0029 -4.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8748 -0.2355 -3.8244 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7846 -0.0779 -4.8988 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4064 1.0954 -3.3397 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4289 1.8412 -2.7436 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2913 0.9727 -2.3519 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2891 1.9244 -2.5577 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3275 -0.8957 -1.3233 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4274 -2.0335 -2.0951 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6575 0.1944 -1.9507 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5911 1.3811 -1.1613 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2699 0.0085 -2.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1686 -0.3481 -1.5093 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2827 -1.6615 -0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0158 -2.4368 -0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7068 -2.2876 -2.0115 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4756 -3.3025 0.0545 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6050 -2.9949 1.4070 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1256 -4.2148 2.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9014 -5.3286 1.9348 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9388 -2.6641 1.9461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9052 -2.6375 3.2491 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1556 -2.3843 1.3854 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2744 -3.1254 0.8781 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1864 -4.5960 0.7941 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2326 -5.0548 -0.0677 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5131 -5.2545 0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2397 -5.7072 1.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4718 -6.2750 1.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9426 -6.3730 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1862 -6.9428 -0.1061 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2347 -5.9285 -0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9810 -5.3547 -0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7249 -2.5157 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9831 -2.7504 -1.4334 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8717 -1.7403 -0.5979 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1627 -1.9287 0.0202 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2225 -1.4927 -0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1716 -2.3187 -2.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8915 -2.1864 -2.8568 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2935 -1.2170 1.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5941 -1.9136 2.3603 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1134 0.1724 1.5034 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7895 1.2279 0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8506 2.4014 1.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9413 2.6462 2.2253 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7453 3.2446 1.9395 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8900 3.8302 0.8875 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4321 5.2075 0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3955 6.0578 1.9072 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9418 7.3892 1.7937 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9453 5.7434 3.0094 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4862 3.7068 1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2139 2.7699 2.0906 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3743 4.4501 0.8223 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0619 4.9814 -0.4470 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7198 6.4784 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7992 7.1417 0.3707 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9747 4.4305 -1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2909 5.4022 -1.8318 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4950 3.1798 -1.5558 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8055 2.1273 -0.8582 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8456 2.1378 0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2454 3.3052 1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5965 4.2900 0.5174 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3497 3.3668 2.5415 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1127 0.7694 -1.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2907 0.3601 -1.2331 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1465 -0.0683 -2.0626 N 0 0 0 0 0 0 0 0 0 0 0 0
14.9090 1.5655 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2768 0.9017 2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5303 -0.1731 1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2797 2.2901 2.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5316 1.2992 1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7906 -0.7565 2.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4462 0.3610 3.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1045 -0.2825 4.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3757 1.5214 4.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6011 1.3467 1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3841 0.8960 2.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3116 -0.9543 1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1581 -1.5931 2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4476 -0.1222 -0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5084 -1.8868 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6912 -1.7337 1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3249 -1.4484 0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4797 1.2055 1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4223 0.3629 2.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4189 -0.8407 2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2436 0.8693 2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6647 -0.0152 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4903 1.3216 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9412 -1.6613 -0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5833 -1.1345 -2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9006 -2.0956 -4.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6577 -0.9720 -5.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3783 -0.8300 -3.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5782 0.4328 -4.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0214 1.6628 -4.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2156 2.7900 -2.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6793 1.1123 -1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7894 1.7460 -3.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7765 -1.1966 -0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5829 -2.8278 -1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2519 0.5018 -2.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1402 2.0425 -1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2927 -0.7209 -3.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8990 0.9528 -2.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3098 0.4235 -0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0171 -2.3563 -1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5383 -1.5547 0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7238 -4.2786 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9019 -2.1797 1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0457 -4.3744 2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3033 -3.9966 3.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5591 -5.7642 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3820 -1.3006 1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1704 -2.9170 1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8898 -4.9388 1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1045 -6.0521 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8299 -5.6083 2.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0442 -6.6344 2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9605 -6.2741 -0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5991 -5.9987 -1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4358 -5.0217 -1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7916 -0.9000 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3839 -3.0082 0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2054 -1.5243 -0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0767 -0.4349 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3037 -3.4019 -1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0112 -1.9753 -2.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4929 -3.0499 -3.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7608 -1.3416 -3.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4155 0.4543 2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8204 0.9756 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2407 1.4759 -0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4757 3.4960 2.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0969 3.2828 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5397 5.0623 0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0726 5.7195 -0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6281 7.9299 0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5953 7.7890 2.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6615 4.6586 1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9779 4.9716 -1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8814 6.5516 0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4916 6.9107 -1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5436 7.6520 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6417 2.8700 -2.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6668 2.2310 -1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2962 1.2341 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9055 1.9542 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6982 5.2862 0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0243 4.0882 -0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4634 -0.4450 -3.0005 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
52 56 1 0
56 57 2 0
56 58 1 0
58 59 1 0
59 60 1 0
60 61 2 0
60 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
65 67 2 0
63 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
71 74 1 0
74 75 2 0
74 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
79 81 2 0
77 82 1 0
82 83 2 0
82 84 1 0
21 14 1 0
84 28 1 0
48 42 1 0
1 85 1 0
1 86 1 0
1 87 1 0
2 88 1 0
2 89 1 0
3 90 1 0
3 91 1 0
4 92 1 0
4 93 1 0
5 94 1 0
5 95 1 0
6 96 1 0
6 97 1 0
7 98 1 0
7 99 1 0
8100 1 0
8101 1 0
9102 1 0
9103 1 0
10104 1 0
10105 1 0
11106 1 0
11107 1 0
12108 1 1
14109 1 1
16110 1 0
16111 1 0
17112 1 1
18113 1 0
19114 1 6
20115 1 0
21116 1 1
22117 1 0
23118 1 1
24119 1 0
25120 1 6
26121 1 0
27122 1 0
27123 1 0
28124 1 1
29125 1 0
29126 1 0
32127 1 0
33128 1 1
34129 1 0
34130 1 0
35131 1 0
38132 1 0
39133 1 1
40134 1 1
41135 1 0
43136 1 0
44137 1 0
46138 1 0
47139 1 0
48140 1 0
51141 1 0
52142 1 1
53143 1 0
53144 1 0
54145 1 0
54146 1 0
55147 1 0
55148 1 0
58149 1 0
59150 1 0
59151 1 0
62152 1 0
63153 1 6
64154 1 0
64155 1 0
66156 1 0
66157 1 0
70158 1 0
71159 1 6
72160 1 0
72161 1 0
73162 1 0
76163 1 0
77164 1 1
78165 1 0
78166 1 0
80167 1 0
80168 1 0
84169 1 0
M END
PDB for NP0011099 (Burkholidine 1119)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 14.581 0.871 1.546 0.00 0.00 C+0 HETATM 2 C UNK 0 13.175 1.301 1.989 0.00 0.00 C+0 HETATM 3 C UNK 0 12.723 0.263 3.027 0.00 0.00 C+0 HETATM 4 C UNK 0 11.378 0.554 3.566 0.00 0.00 C+0 HETATM 5 C UNK 0 10.324 0.564 2.460 0.00 0.00 C+0 HETATM 6 C UNK 0 10.257 -0.733 1.780 0.00 0.00 C+0 HETATM 7 C UNK 0 9.257 -0.896 0.719 0.00 0.00 C+0 HETATM 8 C UNK 0 7.811 -0.903 0.934 0.00 0.00 C+0 HETATM 9 C UNK 0 7.086 0.270 1.484 0.00 0.00 C+0 HETATM 10 C UNK 0 5.615 0.186 1.527 0.00 0.00 C+0 HETATM 11 C UNK 0 4.688 0.249 0.420 0.00 0.00 C+0 HETATM 12 C UNK 0 4.760 -0.636 -0.809 0.00 0.00 C+0 HETATM 13 O UNK 0 5.712 -0.531 -1.604 0.00 0.00 O+0 HETATM 14 C UNK 0 6.676 -0.443 -2.392 0.00 0.00 C+0 HETATM 15 O UNK 0 6.484 -0.725 -3.784 0.00 0.00 O+0 HETATM 16 C UNK 0 7.707 -1.003 -4.385 0.00 0.00 C+0 HETATM 17 C UNK 0 8.875 -0.236 -3.824 0.00 0.00 C+0 HETATM 18 O UNK 0 9.785 -0.078 -4.899 0.00 0.00 O+0 HETATM 19 C UNK 0 8.406 1.095 -3.340 0.00 0.00 C+0 HETATM 20 O UNK 0 9.429 1.841 -2.744 0.00 0.00 O+0 HETATM 21 C UNK 0 7.291 0.973 -2.352 0.00 0.00 C+0 HETATM 22 O UNK 0 6.289 1.924 -2.558 0.00 0.00 O+0 HETATM 23 C UNK 0 3.328 -0.896 -1.323 0.00 0.00 C+0 HETATM 24 O UNK 0 3.427 -2.034 -2.095 0.00 0.00 O+0 HETATM 25 C UNK 0 2.658 0.194 -1.951 0.00 0.00 C+0 HETATM 26 O UNK 0 2.591 1.381 -1.161 0.00 0.00 O+0 HETATM 27 C UNK 0 1.270 0.009 -2.438 0.00 0.00 C+0 HETATM 28 C UNK 0 0.169 -0.348 -1.509 0.00 0.00 C+0 HETATM 29 C UNK 0 0.283 -1.662 -0.872 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.016 -2.437 -0.961 0.00 0.00 C+0 HETATM 31 O UNK 0 -1.707 -2.288 -2.011 0.00 0.00 O+0 HETATM 32 N UNK 0 -1.476 -3.303 0.055 0.00 0.00 N+0 HETATM 33 C UNK 0 -1.605 -2.995 1.407 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.126 -4.215 2.231 0.00 0.00 C+0 HETATM 35 O UNK 0 -1.901 -5.329 1.935 0.00 0.00 O+0 HETATM 36 C UNK 0 -2.939 -2.664 1.946 0.00 0.00 C+0 HETATM 37 O UNK 0 -2.905 -2.638 3.249 0.00 0.00 O+0 HETATM 38 N UNK 0 -4.156 -2.384 1.385 0.00 0.00 N+0 HETATM 39 C UNK 0 -5.274 -3.125 0.878 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.186 -4.596 0.794 0.00 0.00 C+0 HETATM 41 O UNK 0 -4.233 -5.055 -0.068 0.00 0.00 O+0 HETATM 42 C UNK 0 -6.513 -5.255 0.592 0.00 0.00 C+0 HETATM 43 C UNK 0 -7.240 -5.707 1.665 0.00 0.00 C+0 HETATM 44 C UNK 0 -8.472 -6.275 1.428 0.00 0.00 C+0 HETATM 45 C UNK 0 -8.943 -6.373 0.135 0.00 0.00 C+0 HETATM 46 O UNK 0 -10.186 -6.943 -0.106 0.00 0.00 O+0 HETATM 47 C UNK 0 -8.235 -5.928 -0.949 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.981 -5.355 -0.698 0.00 0.00 C+0 HETATM 49 C UNK 0 -5.725 -2.516 -0.443 0.00 0.00 C+0 HETATM 50 O UNK 0 -4.983 -2.750 -1.433 0.00 0.00 O+0 HETATM 51 N UNK 0 -6.872 -1.740 -0.598 0.00 0.00 N+0 HETATM 52 C UNK 0 -8.163 -1.929 0.020 0.00 0.00 C+0 HETATM 53 C UNK 0 -9.223 -1.493 -0.984 0.00 0.00 C+0 HETATM 54 C UNK 0 -9.172 -2.319 -2.250 0.00 0.00 C+0 HETATM 55 N UNK 0 -7.891 -2.186 -2.857 0.00 0.00 N+0 HETATM 56 C UNK 0 -8.293 -1.217 1.315 0.00 0.00 C+0 HETATM 57 O UNK 0 -8.594 -1.914 2.360 0.00 0.00 O+0 HETATM 58 N UNK 0 -8.113 0.172 1.503 0.00 0.00 N+0 HETATM 59 C UNK 0 -8.790 1.228 0.763 0.00 0.00 C+0 HETATM 60 C UNK 0 -8.851 2.401 1.672 0.00 0.00 C+0 HETATM 61 O UNK 0 -9.941 2.646 2.225 0.00 0.00 O+0 HETATM 62 N UNK 0 -7.745 3.245 1.940 0.00 0.00 N+0 HETATM 63 C UNK 0 -6.890 3.830 0.888 0.00 0.00 C+0 HETATM 64 C UNK 0 -7.432 5.207 0.690 0.00 0.00 C+0 HETATM 65 C UNK 0 -7.396 6.058 1.907 0.00 0.00 C+0 HETATM 66 N UNK 0 -7.942 7.389 1.794 0.00 0.00 N+0 HETATM 67 O UNK 0 -6.945 5.743 3.009 0.00 0.00 O+0 HETATM 68 C UNK 0 -5.486 3.707 1.248 0.00 0.00 C+0 HETATM 69 O UNK 0 -5.214 2.770 2.091 0.00 0.00 O+0 HETATM 70 N UNK 0 -4.374 4.450 0.822 0.00 0.00 N+0 HETATM 71 C UNK 0 -4.062 4.981 -0.447 0.00 0.00 C+0 HETATM 72 C UNK 0 -3.720 6.478 -0.185 0.00 0.00 C+0 HETATM 73 O UNK 0 -4.799 7.142 0.371 0.00 0.00 O+0 HETATM 74 C UNK 0 -2.975 4.431 -1.251 0.00 0.00 C+0 HETATM 75 O UNK 0 -2.291 5.402 -1.832 0.00 0.00 O+0 HETATM 76 N UNK 0 -2.495 3.180 -1.556 0.00 0.00 N+0 HETATM 77 C UNK 0 -1.806 2.127 -0.858 0.00 0.00 C+0 HETATM 78 C UNK 0 -1.846 2.138 0.623 0.00 0.00 C+0 HETATM 79 C UNK 0 -1.245 3.305 1.268 0.00 0.00 C+0 HETATM 80 N UNK 0 -0.597 4.290 0.517 0.00 0.00 N+0 HETATM 81 O UNK 0 -1.350 3.367 2.542 0.00 0.00 O+0 HETATM 82 C UNK 0 -2.113 0.769 -1.392 0.00 0.00 C+0 HETATM 83 O UNK 0 -3.291 0.360 -1.233 0.00 0.00 O+0 HETATM 84 N UNK 0 -1.147 -0.068 -2.063 0.00 0.00 N+0 HETATM 85 H UNK 0 14.909 1.565 0.769 0.00 0.00 H+0 HETATM 86 H UNK 0 15.277 0.902 2.409 0.00 0.00 H+0 HETATM 87 H UNK 0 14.530 -0.173 1.143 0.00 0.00 H+0 HETATM 88 H UNK 0 13.280 2.290 2.456 0.00 0.00 H+0 HETATM 89 H UNK 0 12.532 1.299 1.096 0.00 0.00 H+0 HETATM 90 H UNK 0 12.791 -0.757 2.636 0.00 0.00 H+0 HETATM 91 H UNK 0 13.446 0.361 3.905 0.00 0.00 H+0 HETATM 92 H UNK 0 11.104 -0.283 4.263 0.00 0.00 H+0 HETATM 93 H UNK 0 11.376 1.521 4.116 0.00 0.00 H+0 HETATM 94 H UNK 0 10.601 1.347 1.695 0.00 0.00 H+0 HETATM 95 H UNK 0 9.384 0.896 2.895 0.00 0.00 H+0 HETATM 96 H UNK 0 11.312 -0.954 1.373 0.00 0.00 H+0 HETATM 97 H UNK 0 10.158 -1.593 2.528 0.00 0.00 H+0 HETATM 98 H UNK 0 9.448 -0.122 -0.117 0.00 0.00 H+0 HETATM 99 H UNK 0 9.508 -1.887 0.203 0.00 0.00 H+0 HETATM 100 H UNK 0 7.691 -1.734 1.788 0.00 0.00 H+0 HETATM 101 H UNK 0 7.325 -1.448 0.111 0.00 0.00 H+0 HETATM 102 H UNK 0 7.480 1.206 1.032 0.00 0.00 H+0 HETATM 103 H UNK 0 7.422 0.363 2.584 0.00 0.00 H+0 HETATM 104 H UNK 0 5.419 -0.841 2.059 0.00 0.00 H+0 HETATM 105 H UNK 0 5.244 0.869 2.391 0.00 0.00 H+0 HETATM 106 H UNK 0 3.665 -0.015 0.869 0.00 0.00 H+0 HETATM 107 H UNK 0 4.490 1.322 0.079 0.00 0.00 H+0 HETATM 108 H UNK 0 4.941 -1.661 -0.245 0.00 0.00 H+0 HETATM 109 H UNK 0 7.583 -1.135 -2.205 0.00 0.00 H+0 HETATM 110 H UNK 0 7.901 -2.096 -4.144 0.00 0.00 H+0 HETATM 111 H UNK 0 7.658 -0.972 -5.485 0.00 0.00 H+0 HETATM 112 H UNK 0 9.378 -0.830 -3.036 0.00 0.00 H+0 HETATM 113 H UNK 0 10.578 0.433 -4.618 0.00 0.00 H+0 HETATM 114 H UNK 0 8.021 1.663 -4.212 0.00 0.00 H+0 HETATM 115 H UNK 0 9.216 2.790 -2.913 0.00 0.00 H+0 HETATM 116 H UNK 0 7.679 1.112 -1.337 0.00 0.00 H+0 HETATM 117 H UNK 0 5.789 1.746 -3.421 0.00 0.00 H+0 HETATM 118 H UNK 0 2.777 -1.197 -0.379 0.00 0.00 H+0 HETATM 119 H UNK 0 3.583 -2.828 -1.512 0.00 0.00 H+0 HETATM 120 H UNK 0 3.252 0.502 -2.879 0.00 0.00 H+0 HETATM 121 H UNK 0 2.140 2.042 -1.780 0.00 0.00 H+0 HETATM 122 H UNK 0 1.293 -0.721 -3.326 0.00 0.00 H+0 HETATM 123 H UNK 0 0.899 0.953 -2.979 0.00 0.00 H+0 HETATM 124 H UNK 0 0.310 0.424 -0.632 0.00 0.00 H+0 HETATM 125 H UNK 0 1.017 -2.356 -1.354 0.00 0.00 H+0 HETATM 126 H UNK 0 0.538 -1.555 0.226 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.724 -4.279 -0.284 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.902 -2.180 1.756 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.046 -4.374 2.119 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.303 -3.997 3.312 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.559 -5.764 1.096 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.382 -1.301 1.306 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.170 -2.917 1.561 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.890 -4.939 1.849 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.104 -6.052 0.028 0.00 0.00 H+0 HETATM 136 H UNK 0 -6.830 -5.608 2.661 0.00 0.00 H+0 HETATM 137 H UNK 0 -9.044 -6.634 2.263 0.00 0.00 H+0 HETATM 138 H UNK 0 -10.960 -6.274 -0.102 0.00 0.00 H+0 HETATM 139 H UNK 0 -8.599 -5.999 -1.971 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.436 -5.022 -1.567 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.792 -0.900 -1.243 0.00 0.00 H+0 HETATM 142 H UNK 0 -8.384 -3.008 0.197 0.00 0.00 H+0 HETATM 143 H UNK 0 -10.205 -1.524 -0.498 0.00 0.00 H+0 HETATM 144 H UNK 0 -9.077 -0.435 -1.308 0.00 0.00 H+0 HETATM 145 H UNK 0 -9.304 -3.402 -1.986 0.00 0.00 H+0 HETATM 146 H UNK 0 -10.011 -1.975 -2.882 0.00 0.00 H+0 HETATM 147 H UNK 0 -7.493 -3.050 -3.248 0.00 0.00 H+0 HETATM 148 H UNK 0 -7.761 -1.342 -3.427 0.00 0.00 H+0 HETATM 149 H UNK 0 -7.415 0.454 2.262 0.00 0.00 H+0 HETATM 150 H UNK 0 -9.820 0.976 0.464 0.00 0.00 H+0 HETATM 151 H UNK 0 -8.241 1.476 -0.175 0.00 0.00 H+0 HETATM 152 H UNK 0 -7.476 3.496 2.912 0.00 0.00 H+0 HETATM 153 H UNK 0 -7.097 3.283 -0.084 0.00 0.00 H+0 HETATM 154 H UNK 0 -8.540 5.062 0.487 0.00 0.00 H+0 HETATM 155 H UNK 0 -7.073 5.720 -0.219 0.00 0.00 H+0 HETATM 156 H UNK 0 -7.628 7.930 0.960 0.00 0.00 H+0 HETATM 157 H UNK 0 -8.595 7.789 2.478 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.662 4.659 1.597 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.978 4.972 -1.123 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.881 6.552 0.525 0.00 0.00 H+0 HETATM 161 H UNK 0 -3.492 6.911 -1.189 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.544 7.652 1.182 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.642 2.870 -2.606 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.667 2.231 -1.090 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.296 1.234 0.974 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.906 1.954 0.951 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.698 5.286 0.825 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.024 4.088 -0.324 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.463 -0.445 -3.001 0.00 0.00 H+0 CONECT 1 2 85 86 87 CONECT 2 1 3 88 89 CONECT 3 2 4 90 91 CONECT 4 3 5 92 93 CONECT 5 4 6 94 95 CONECT 6 5 7 96 97 CONECT 7 6 8 98 99 CONECT 8 7 9 100 101 CONECT 9 8 10 102 103 CONECT 10 9 11 104 105 CONECT 11 10 12 106 107 CONECT 12 11 13 23 108 CONECT 13 12 14 CONECT 14 13 15 21 109 CONECT 15 14 16 CONECT 16 15 17 110 111 CONECT 17 16 18 19 112 CONECT 18 17 113 CONECT 19 17 20 21 114 CONECT 20 19 115 CONECT 21 19 22 14 116 CONECT 22 21 117 CONECT 23 12 24 25 118 CONECT 24 23 119 CONECT 25 23 26 27 120 CONECT 26 25 121 CONECT 27 25 28 122 123 CONECT 28 27 29 84 124 CONECT 29 28 30 125 126 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 127 CONECT 33 32 34 36 128 CONECT 34 33 35 129 130 CONECT 35 34 131 CONECT 36 33 37 38 CONECT 37 36 CONECT 38 36 39 132 CONECT 39 38 40 49 133 CONECT 40 39 41 42 134 CONECT 41 40 135 CONECT 42 40 43 48 CONECT 43 42 44 136 CONECT 44 43 45 137 CONECT 45 44 46 47 CONECT 46 45 138 CONECT 47 45 48 139 CONECT 48 47 42 140 CONECT 49 39 50 51 CONECT 50 49 CONECT 51 49 52 141 CONECT 52 51 53 56 142 CONECT 53 52 54 143 144 CONECT 54 53 55 145 146 CONECT 55 54 147 148 CONECT 56 52 57 58 CONECT 57 56 CONECT 58 56 59 149 CONECT 59 58 60 150 151 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 152 CONECT 63 62 64 68 153 CONECT 64 63 65 154 155 CONECT 65 64 66 67 CONECT 66 65 156 157 CONECT 67 65 CONECT 68 63 69 70 CONECT 69 68 CONECT 70 68 71 158 CONECT 71 70 72 74 159 CONECT 72 71 73 160 161 CONECT 73 72 162 CONECT 74 71 75 76 CONECT 75 74 CONECT 76 74 77 163 CONECT 77 76 78 82 164 CONECT 78 77 79 165 166 CONECT 79 78 80 81 CONECT 80 79 167 168 CONECT 81 79 CONECT 82 77 83 84 CONECT 83 82 CONECT 84 82 28 169 CONECT 85 1 CONECT 86 1 CONECT 87 1 CONECT 88 2 CONECT 89 2 CONECT 90 3 CONECT 91 3 CONECT 92 4 CONECT 93 4 CONECT 94 5 CONECT 95 5 CONECT 96 6 CONECT 97 6 CONECT 98 7 CONECT 99 7 CONECT 100 8 CONECT 101 8 CONECT 102 9 CONECT 103 9 CONECT 104 10 CONECT 105 10 CONECT 106 11 CONECT 107 11 CONECT 108 12 CONECT 109 14 CONECT 110 16 CONECT 111 16 CONECT 112 17 CONECT 113 18 CONECT 114 19 CONECT 115 20 CONECT 116 21 CONECT 117 22 CONECT 118 23 CONECT 119 24 CONECT 120 25 CONECT 121 26 CONECT 122 27 CONECT 123 27 CONECT 124 28 CONECT 125 29 CONECT 126 29 CONECT 127 32 CONECT 128 33 CONECT 129 34 CONECT 130 34 CONECT 131 35 CONECT 132 38 CONECT 133 39 CONECT 134 40 CONECT 135 41 CONECT 136 43 CONECT 137 44 CONECT 138 46 CONECT 139 47 CONECT 140 48 CONECT 141 51 CONECT 142 52 CONECT 143 53 CONECT 144 53 CONECT 145 54 CONECT 146 54 CONECT 147 55 CONECT 148 55 CONECT 149 58 CONECT 150 59 CONECT 151 59 CONECT 152 62 CONECT 153 63 CONECT 154 64 CONECT 155 64 CONECT 156 66 CONECT 157 66 CONECT 158 70 CONECT 159 71 CONECT 160 72 CONECT 161 72 CONECT 162 73 CONECT 163 76 CONECT 164 77 CONECT 165 78 CONECT 166 78 CONECT 167 80 CONECT 168 80 CONECT 169 84 MASTER 0 0 0 0 0 0 0 0 169 0 342 0 END SMILES for NP0011099 (Burkholidine 1119)[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([H])([H])N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])C([H])([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 NP0011099 (Burkholidine 1119)InChI=1S/C52H85N11O21/c1-2-3-4-5-6-7-8-9-10-11-36(84-52-45(76)44(75)35(68)25-83-52)43(74)34(67)18-27-19-39(71)59-32(23-64)50(81)63-41(42(73)26-12-14-28(66)15-13-26)51(82)60-29(16-17-53)46(77)56-22-40(72)58-30(20-37(54)69)48(79)62-33(24-65)49(80)61-31(21-38(55)70)47(78)57-27/h12-15,27,29-36,41-45,52,64-68,73-76H,2-11,16-25,53H2,1H3,(H2,54,69)(H2,55,70)(H,56,77)(H,57,78)(H,58,72)(H,59,71)(H,60,82)(H,61,80)(H,62,79)(H,63,81)/t27-,29-,30+,31+,32-,33+,34-,35-,36+,41-,42-,43-,44+,45-,52-/m1/s1 3D Structure for NP0011099 (Burkholidine 1119) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C52H85N11O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1200.3080 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1199.59215 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(3S,6S,9S,15R,18R,21R,25R)-15-(2-aminoethyl)-3-(carbamoylmethyl)-25-[(2R,3R)-2,3-dihydroxy-4-{[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl]-18-[(R)-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-9-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-[(3S,6S,9S,15R,18R,21R,25R)-15-(2-aminoethyl)-3-(carbamoylmethyl)-25-[(2R,3R)-2,3-dihydroxy-4-{[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl]-18-[(R)-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-9-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCC[C@H](O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)C[C@@H]1CC(=O)N[C@H](CO)C(=O)N[C@H]([C@H](O)C2=CC=C(O)C=C2)C(=O)N[C@H](CCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H85N11O21/c1-2-3-4-5-6-7-8-9-10-11-36(84-52-45(76)44(75)35(68)25-83-52)43(74)34(67)18-27-19-39(71)59-32(23-64)50(81)63-41(42(73)26-12-14-28(66)15-13-26)51(82)60-29(16-17-53)46(77)56-22-40(72)58-30(20-37(54)69)48(79)62-33(24-65)49(80)61-31(21-38(55)70)47(78)57-27/h12-15,27,29-36,41-45,52,64-68,73-76H,2-11,16-25,53H2,1H3,(H2,54,69)(H2,55,70)(H,56,77)(H,57,78)(H,58,72)(H,59,71)(H,60,82)(H,61,80)(H,62,79)(H,63,81)/t27-,29-,30+,31+,32-,33+,34-,35-,36+,41-,42-,43-,44+,45-,52-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PCAQFZPDERWHAA-AMNWSHGDSA-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 | NPA010977 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78440268 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 102458549 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
