Showing NP-Card for Herbicolin B (NP0022161)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:23:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:38:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022161 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Herbicolin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Herbicolin B is found in Erwinia, Erwinia herbicola A 111 and Pantoea agglomerans. Based on a literature review very few articles have been published on Herbicolin B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022161 (Herbicolin B)
Mrv1652307042108043D
171171 0 0 0 0 999 V2000
3.0911 -3.1641 -3.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4118 -2.2754 -2.6623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0932 -1.7129 -1.6836 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5044 -1.9977 -1.6372 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4200 -0.9194 -1.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0006 0.2752 -1.8767 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8720 -1.1415 -1.7218 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6237 0.1597 -1.6028 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9621 -0.1260 -1.6745 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3072 0.8998 -0.2970 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0082 2.1623 -0.1130 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4402 2.3297 0.1837 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9452 2.0010 1.5158 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0532 0.7834 2.2333 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0381 -0.2997 1.9312 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9543 -0.9287 0.6213 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9037 -2.0197 0.2694 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3007 -1.6835 0.0584 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0249 -1.0122 1.1562 C 0 0 2 0 0 0 0 0 0 0 0 0
15.5398 -0.8770 0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4612 -0.8328 -0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1887 -0.3552 0.1635 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1147 -0.4908 -0.7942 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4005 0.4118 0.1071 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0754 -0.3113 1.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1965 0.2485 2.4258 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7778 -1.5223 1.3439 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9158 -1.9617 0.5907 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5005 -0.9464 -0.3486 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7848 -1.5825 -0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9323 0.1918 0.2929 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9723 -2.5442 1.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5331 -1.7200 2.2752 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3930 -3.8792 1.4817 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2037 -4.8710 0.4638 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0129 -6.2146 1.1765 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8002 -7.3334 0.2102 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5913 -7.1496 -0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6832 -8.6318 0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3060 -4.9199 -0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0466 -5.4284 -1.6758 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6164 -4.4425 -0.2979 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4311 -4.7439 0.8624 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7605 -3.5523 1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8873 -3.7614 2.9553 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9455 -2.2499 1.2450 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8539 -1.7357 0.2457 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1255 -2.5736 0.1082 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9608 -1.8834 -0.9776 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2367 -2.6214 -1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1966 -2.1959 -2.1444 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.4403 -3.6439 -0.4900 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3239 -0.3900 0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0649 -0.3999 1.7177 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0428 0.8339 0.0526 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7018 1.2962 -0.3238 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7851 2.7568 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4736 3.0770 -1.5840 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2429 3.8006 0.2109 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1647 4.8665 0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8589 4.0157 0.6060 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7012 3.8389 2.0802 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1808 2.4980 2.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5298 4.7745 2.7761 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9199 3.3178 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4655 2.6182 -1.2307 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5365 3.2589 -0.2551 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5306 4.0206 0.4017 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6508 4.7838 -0.5708 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3839 5.7794 -1.3923 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0144 6.8489 -0.5495 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7305 7.7972 -1.4096 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4680 8.6926 -0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5786 8.7512 0.5356 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1598 9.6056 -1.6928 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6611 3.1447 1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2778 2.8947 2.3815 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5387 2.7061 0.9393 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2306 1.6214 0.4813 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1714 2.0648 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3925 -3.9605 -3.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2663 -2.5228 -4.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0152 -3.6105 -3.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3554 -2.1586 -2.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8121 -2.9617 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0901 -1.7002 -0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2325 -1.7410 -2.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3153 0.8566 -2.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1637 -0.4108 -2.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4711 0.1808 0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2125 1.0992 -0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4650 2.7025 0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7225 2.8977 -0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0434 1.8340 -0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7183 3.4506 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0503 2.4749 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4300 2.7986 2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0426 0.2217 2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1854 1.0387 3.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7964 -1.1319 2.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0437 0.0446 2.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9190 -1.3591 0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0468 -0.0981 -0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8244 -2.8477 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5442 -2.5804 -0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8827 -2.6231 -0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3533 -0.9712 -0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9233 -1.4490 2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7368 0.0826 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9684 -1.8663 0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5460 -0.3359 -0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9965 -0.2640 1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5434 -0.9459 -1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4023 0.8636 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4288 -2.2505 2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5658 -2.8008 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8606 -0.8211 -1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3884 -1.9620 -0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4361 -2.3907 -1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2940 -0.8358 -1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7763 -0.0103 0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9168 -4.1868 2.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2305 -4.6861 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7667 -6.4057 1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0424 -6.0986 1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7132 -7.3904 -0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9919 -6.2433 -0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9167 -8.0539 -0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8870 -7.1186 -1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4529 -9.3515 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6722 -9.1030 0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7881 -8.4617 2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0552 -3.8121 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4029 -5.2293 0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9386 -5.5122 1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3227 -1.5110 1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4206 -1.6701 -0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9208 -3.6101 -0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7100 -2.4404 1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3932 -1.8448 -1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1641 -0.8403 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7122 -2.8997 -2.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4456 -1.2023 -2.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8848 1.4610 -0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9219 0.9460 0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5232 0.8135 -1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8893 5.0114 -0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7128 4.5790 1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6298 5.8349 0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6208 5.1299 0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6893 4.0728 2.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0702 2.4149 3.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4802 1.7259 2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2194 2.2942 2.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0829 5.6509 2.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1193 2.4728 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0133 4.8102 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1510 4.0857 -1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1354 5.2880 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0764 5.3445 -2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6014 6.3073 -2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7411 6.4928 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2572 7.4298 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3300 8.2356 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9082 9.3117 1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6940 10.4649 -2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1288 9.4062 -1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9145 1.2579 1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8849 3.1225 -0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2243 2.2290 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1278 1.4618 -1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 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
18 19 1 0 0 0 0
19 20 1 0 0 0 0
3 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 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
29 31 1 0 0 0 0
28 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
35 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
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47 48 1 0 0 0 0
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49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 2 0 0 0 0
47 53 1 0 0 0 0
53 54 2 0 0 0 0
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55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
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61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
61 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 3 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
68 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
79 24 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
2 84 1 0 0 0 0
4 85 1 0 0 0 0
7 86 1 0 0 0 0
7 87 1 0 0 0 0
8 88 1 6 0 0 0
9 89 1 0 0 0 0
10 90 1 0 0 0 0
10 91 1 0 0 0 0
11 92 1 0 0 0 0
11 93 1 0 0 0 0
12 94 1 0 0 0 0
12 95 1 0 0 0 0
13 96 1 0 0 0 0
13 97 1 0 0 0 0
14 98 1 0 0 0 0
14 99 1 0 0 0 0
15100 1 0 0 0 0
15101 1 0 0 0 0
16102 1 0 0 0 0
16103 1 0 0 0 0
17104 1 0 0 0 0
17105 1 0 0 0 0
18106 1 0 0 0 0
18107 1 0 0 0 0
19108 1 0 0 0 0
19109 1 0 0 0 0
20110 1 0 0 0 0
20111 1 0 0 0 0
20112 1 0 0 0 0
23113 1 0 0 0 0
24114 1 6 0 0 0
27115 1 0 0 0 0
28116 1 6 0 0 0
29117 1 6 0 0 0
30118 1 0 0 0 0
30119 1 0 0 0 0
30120 1 0 0 0 0
31121 1 0 0 0 0
34122 1 0 0 0 0
35123 1 6 0 0 0
36124 1 0 0 0 0
36125 1 0 0 0 0
37126 1 6 0 0 0
38127 1 0 0 0 0
38128 1 0 0 0 0
38129 1 0 0 0 0
39130 1 0 0 0 0
39131 1 0 0 0 0
39132 1 0 0 0 0
42133 1 0 0 0 0
43134 1 0 0 0 0
43135 1 0 0 0 0
46136 1 0 0 0 0
47137 1 6 0 0 0
48138 1 0 0 0 0
48139 1 0 0 0 0
49140 1 0 0 0 0
49141 1 0 0 0 0
51142 1 0 0 0 0
51143 1 0 0 0 0
55144 1 0 0 0 0
56145 1 0 0 0 0
56146 1 0 0 0 0
60147 1 0 0 0 0
60148 1 0 0 0 0
60149 1 0 0 0 0
61150 1 1 0 0 0
62151 1 6 0 0 0
63152 1 0 0 0 0
63153 1 0 0 0 0
63154 1 0 0 0 0
64155 1 0 0 0 0
67156 1 0 0 0 0
68157 1 1 0 0 0
69158 1 0 0 0 0
69159 1 0 0 0 0
70160 1 0 0 0 0
70161 1 0 0 0 0
71162 1 0 0 0 0
71163 1 0 0 0 0
74164 1 0 0 0 0
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75166 1 0 0 0 0
75167 1 0 0 0 0
79168 1 1 0 0 0
80169 1 0 0 0 0
80170 1 0 0 0 0
80171 1 0 0 0 0
M END
3D MOL for NP0022161 (Herbicolin B)
RDKit 3D
171171 0 0 0 0 0 0 0 0999 V2000
3.0911 -3.1641 -3.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4118 -2.2754 -2.6623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0932 -1.7129 -1.6836 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5044 -1.9977 -1.6372 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4200 -0.9194 -1.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0006 0.2752 -1.8767 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8720 -1.1415 -1.7218 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6237 0.1597 -1.6028 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9621 -0.1260 -1.6745 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3072 0.8998 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0082 2.1623 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4402 2.3297 0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9452 2.0010 1.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0532 0.7834 2.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0381 -0.2997 1.9312 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9543 -0.9287 0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9037 -2.0197 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3007 -1.6835 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0249 -1.0122 1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5398 -0.8770 0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4612 -0.8328 -0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1887 -0.3552 0.1635 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1147 -0.4908 -0.7942 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4005 0.4118 0.1071 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0754 -0.3113 1.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1965 0.2485 2.4258 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7778 -1.5223 1.3439 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9158 -1.9617 0.5907 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5005 -0.9464 -0.3486 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7848 -1.5825 -0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9323 0.1918 0.2929 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9723 -2.5442 1.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5331 -1.7200 2.2752 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3930 -3.8792 1.4817 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2037 -4.8710 0.4638 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0129 -6.2146 1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8002 -7.3334 0.2102 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5913 -7.1496 -0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0
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10 11 1 0
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80169 1 0
80170 1 0
80171 1 0
M END
3D SDF for NP0022161 (Herbicolin B)
Mrv1652307042108043D
171171 0 0 0 0 999 V2000
3.0911 -3.1641 -3.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4118 -2.2754 -2.6623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0932 -1.7129 -1.6836 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5044 -1.9977 -1.6372 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4200 -0.9194 -1.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0006 0.2752 -1.8767 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8720 -1.1415 -1.7218 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6237 0.1597 -1.6028 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9621 -0.1260 -1.6745 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3072 0.8998 -0.2970 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0082 2.1623 -0.1130 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4402 2.3297 0.1837 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9452 2.0010 1.5158 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0532 0.7834 2.2333 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0381 -0.2997 1.9312 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9543 -0.9287 0.6213 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9037 -2.0197 0.2694 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3007 -1.6835 0.0584 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0249 -1.0122 1.1562 C 0 0 2 0 0 0 0 0 0 0 0 0
15.5398 -0.8770 0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4612 -0.8328 -0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1887 -0.3552 0.1635 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1147 -0.4908 -0.7942 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4005 0.4118 0.1071 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0754 -0.3113 1.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1965 0.2485 2.4258 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4680 8.6926 -0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5387 2.7061 0.9393 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2306 1.6214 0.4813 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1714 2.0648 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3925 -3.9605 -3.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2663 -2.5228 -4.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3554 -2.1586 -2.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8121 -2.9617 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0901 -1.7002 -0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2325 -1.7410 -2.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3153 0.8566 -2.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1637 -0.4108 -2.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4711 0.1808 0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2125 1.0992 -0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4650 2.7025 0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7225 2.8977 -0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0434 1.8340 -0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7183 3.4506 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0503 2.4749 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4300 2.7986 2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0426 0.2217 2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1854 1.0387 3.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7964 -1.1319 2.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0437 0.0446 2.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9190 -1.3591 0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0468 -0.0981 -0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8244 -2.8477 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5442 -2.5804 -0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8827 -2.6231 -0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3533 -0.9712 -0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9233 -1.4490 2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7368 0.0826 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9684 -1.8663 0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5460 -0.3359 -0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9965 -0.2640 1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5434 -0.9459 -1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0133 4.8102 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1510 4.0857 -1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.2243 2.2290 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1278 1.4618 -1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
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18106 1 0 0 0 0
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19108 1 0 0 0 0
19109 1 0 0 0 0
20110 1 0 0 0 0
20111 1 0 0 0 0
20112 1 0 0 0 0
23113 1 0 0 0 0
24114 1 6 0 0 0
27115 1 0 0 0 0
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29117 1 6 0 0 0
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30119 1 0 0 0 0
30120 1 0 0 0 0
31121 1 0 0 0 0
34122 1 0 0 0 0
35123 1 6 0 0 0
36124 1 0 0 0 0
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37126 1 6 0 0 0
38127 1 0 0 0 0
38128 1 0 0 0 0
38129 1 0 0 0 0
39130 1 0 0 0 0
39131 1 0 0 0 0
39132 1 0 0 0 0
42133 1 0 0 0 0
43134 1 0 0 0 0
43135 1 0 0 0 0
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47137 1 6 0 0 0
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49141 1 0 0 0 0
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71163 1 0 0 0 0
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75166 1 0 0 0 0
75167 1 0 0 0 0
79168 1 1 0 0 0
80169 1 0 0 0 0
80170 1 0 0 0 0
80171 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022161
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])(C([H])([H])C(=O)N([H])C(=C(\[H])C([H])([H])[H])\C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([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])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C52H91N13O15/c1-9-11-12-13-14-15-16-17-18-20-33(68)26-39(70)59-34(10-2)47(75)64-43-32(7)80-51(79)36(21-19-24-56-52(54)55)61-50(78)44(31(6)67)65(8)41(72)28-58-45(73)35(22-23-38(53)69)60-40(71)27-57-46(74)37(25-29(3)4)62-48(76)42(30(5)66)63-49(43)77/h10,29-33,35-37,42-44,66-68H,9,11-28H2,1-8H3,(H2,53,69)(H,57,74)(H,58,73)(H,59,70)(H,60,71)(H,61,78)(H,62,76)(H,63,77)(H,64,75)(H4,54,55,56)/b34-10-/t30-,31+,32-,33-,35+,36-,37+,42-,43-,44+/m1/s1
> <INCHI_KEY>
YFNLBROYERMWJP-LBJPEIRXSA-N
> <FORMULA>
C52H91N13O15
> <MOLECULAR_WEIGHT>
1138.376
> <EXACT_MASS>
1137.675759282
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
171
> <JCHEM_AVERAGE_POLARIZABILITY>
122.71397729611813
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R)-N-[(1Z)-1-{[(3R,6S,12S,18S,21R,24R,25R)-12-(2-carbamoylethyl)-3-{3-[(diaminomethylidene)amino]propyl}-21-[(1R)-1-hydroxyethyl]-6-[(1S)-1-hydroxyethyl]-7,25-dimethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}prop-1-en-1-yl]-3-hydroxytetradecanamide
> <ALOGPS_LOGP>
1.21
> <JCHEM_LOGP>
-3.78134855995194
> <ALOGPS_LOGS>
-4.77
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.675702826466305
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.868226565289163
> <JCHEM_PKA_STRONGEST_BASIC>
11.360272290936056
> <JCHEM_POLAR_SURFACE_AREA>
447.59
> <JCHEM_REFRACTIVITY>
290.8896000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.93e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R)-N-[(1Z)-1-{[(3R,6S,12S,18S,21R,24R,25R)-12-(2-carbamoylethyl)-3-{3-[(diaminomethylidene)amino]propyl}-21-[(1R)-1-hydroxyethyl]-6-[(1S)-1-hydroxyethyl]-7,25-dimethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}prop-1-en-1-yl]-3-hydroxytetradecanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022161 (Herbicolin B)
RDKit 3D
171171 0 0 0 0 0 0 0 0999 V2000
3.0911 -3.1641 -3.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4118 -2.2754 -2.6623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0932 -1.7129 -1.6836 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5044 -1.9977 -1.6372 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4200 -0.9194 -1.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0006 0.2752 -1.8767 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8720 -1.1415 -1.7218 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6237 0.1597 -1.6028 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9621 -0.1260 -1.6745 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3072 0.8998 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0082 2.1623 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4402 2.3297 0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9452 2.0010 1.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0532 0.7834 2.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0381 -0.2997 1.9312 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9543 -0.9287 0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9037 -2.0197 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3007 -1.6835 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0249 -1.0122 1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5398 -0.8770 0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4612 -0.8328 -0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1887 -0.3552 0.1635 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1147 -0.4908 -0.7942 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4005 0.4118 0.1071 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0754 -0.3113 1.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1965 0.2485 2.4258 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7778 -1.5223 1.3439 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9158 -1.9617 0.5907 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5005 -0.9464 -0.3486 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7848 -1.5825 -0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9323 0.1918 0.2929 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9723 -2.5442 1.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5331 -1.7200 2.2752 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3930 -3.8792 1.4817 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2037 -4.8710 0.4638 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0129 -6.2146 1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8002 -7.3334 0.2102 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5913 -7.1496 -0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6832 -8.6318 0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3060 -4.9199 -0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0466 -5.4284 -1.6758 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6164 -4.4425 -0.2979 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4311 -4.7439 0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7605 -3.5523 1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8873 -3.7614 2.9553 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9455 -2.2499 1.2450 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8539 -1.7357 0.2457 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1255 -2.5736 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9608 -1.8834 -0.9776 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2367 -2.6214 -1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1966 -2.1959 -2.1444 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.4403 -3.6439 -0.4900 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3239 -0.3900 0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0649 -0.3999 1.7177 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0428 0.8339 0.0526 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7018 1.2962 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7851 2.7568 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4736 3.0770 -1.5840 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2429 3.8006 0.2109 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1647 4.8665 0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8589 4.0157 0.6060 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7012 3.8389 2.0802 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1808 2.4980 2.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5298 4.7745 2.7761 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9199 3.3178 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4655 2.6182 -1.2307 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5365 3.2589 -0.2551 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5306 4.0206 0.4017 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6508 4.7838 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3839 5.7794 -1.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0144 6.8489 -0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7305 7.7972 -1.4096 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4680 8.6926 -0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5786 8.7512 0.5356 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1598 9.6056 -1.6928 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6611 3.1447 1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2778 2.8947 2.3815 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5387 2.7061 0.9393 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2306 1.6214 0.4813 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1714 2.0648 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3925 -3.9605 -3.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2663 -2.5228 -4.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0152 -3.6105 -3.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3554 -2.1586 -2.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8121 -2.9617 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0901 -1.7002 -0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2325 -1.7410 -2.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3153 0.8566 -2.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1637 -0.4108 -2.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4711 0.1808 0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2125 1.0992 -0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4650 2.7025 0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7225 2.8977 -0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0434 1.8340 -0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7183 3.4506 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0503 2.4749 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4300 2.7986 2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0426 0.2217 2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1854 1.0387 3.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7964 -1.1319 2.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0437 0.0446 2.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9190 -1.3591 0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0468 -0.0981 -0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8244 -2.8477 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5442 -2.5804 -0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8827 -2.6231 -0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3533 -0.9712 -0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9233 -1.4490 2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7368 0.0826 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9684 -1.8663 0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5460 -0.3359 -0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9965 -0.2640 1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5434 -0.9459 -1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4023 0.8636 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4288 -2.2505 2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.4029 -5.2293 0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9386 -5.5122 1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3227 -1.5110 1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4206 -1.6701 -0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9208 -3.6101 -0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.1641 -0.8403 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7122 -2.8997 -2.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4456 -1.2023 -2.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9219 0.9460 0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5232 0.8135 -1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8893 5.0114 -0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7128 4.5790 1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6298 5.8349 0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6208 5.1299 0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6893 4.0728 2.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0702 2.4149 3.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4802 1.7259 2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2194 2.2942 2.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0829 5.6509 2.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1193 2.4728 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0133 4.8102 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1510 4.0857 -1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1354 5.2880 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0764 5.3445 -2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6014 6.3073 -2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7411 6.4928 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2572 7.4298 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3300 8.2356 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9082 9.3117 1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6940 10.4649 -2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1288 9.4062 -1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9145 1.2579 1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8849 3.1225 -0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2243 2.2290 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1278 1.4618 -1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
8 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
18 19 1 0
19 20 1 0
3 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
29 31 1 0
28 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
37 39 1 0
35 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 2 0
44 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
50 52 2 0
47 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
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61 62 1 0
62 63 1 0
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61 65 1 0
65 66 2 0
65 67 1 0
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72 73 2 3
73 74 1 0
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79 24 1 0
1 81 1 0
1 82 1 0
1 83 1 0
2 84 1 0
4 85 1 0
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8 88 1 6
9 89 1 0
10 90 1 0
10 91 1 0
11 92 1 0
11 93 1 0
12 94 1 0
12 95 1 0
13 96 1 0
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14 98 1 0
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16102 1 0
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20110 1 0
20111 1 0
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24114 1 6
27115 1 0
28116 1 6
29117 1 6
30118 1 0
30119 1 0
30120 1 0
31121 1 0
34122 1 0
35123 1 6
36124 1 0
36125 1 0
37126 1 6
38127 1 0
38128 1 0
38129 1 0
39130 1 0
39131 1 0
39132 1 0
42133 1 0
43134 1 0
43135 1 0
46136 1 0
47137 1 6
48138 1 0
48139 1 0
49140 1 0
49141 1 0
51142 1 0
51143 1 0
55144 1 0
56145 1 0
56146 1 0
60147 1 0
60148 1 0
60149 1 0
61150 1 1
62151 1 6
63152 1 0
63153 1 0
63154 1 0
64155 1 0
67156 1 0
68157 1 1
69158 1 0
69159 1 0
70160 1 0
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74164 1 0
74165 1 0
75166 1 0
75167 1 0
79168 1 1
80169 1 0
80170 1 0
80171 1 0
M END
PDB for NP0022161 (Herbicolin B)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 3.091 -3.164 -3.666 0.00 0.00 C+0 HETATM 2 C UNK 0 2.412 -2.275 -2.662 0.00 0.00 C+0 HETATM 3 C UNK 0 3.093 -1.713 -1.684 0.00 0.00 C+0 HETATM 4 N UNK 0 4.504 -1.998 -1.637 0.00 0.00 N+0 HETATM 5 C UNK 0 5.420 -0.919 -1.748 0.00 0.00 C+0 HETATM 6 O UNK 0 5.001 0.275 -1.877 0.00 0.00 O+0 HETATM 7 C UNK 0 6.872 -1.141 -1.722 0.00 0.00 C+0 HETATM 8 C UNK 0 7.624 0.160 -1.603 0.00 0.00 C+0 HETATM 9 O UNK 0 8.962 -0.126 -1.675 0.00 0.00 O+0 HETATM 10 C UNK 0 7.307 0.900 -0.297 0.00 0.00 C+0 HETATM 11 C UNK 0 8.008 2.162 -0.113 0.00 0.00 C+0 HETATM 12 C UNK 0 9.440 2.330 0.184 0.00 0.00 C+0 HETATM 13 C UNK 0 9.945 2.001 1.516 0.00 0.00 C+0 HETATM 14 C UNK 0 10.053 0.783 2.233 0.00 0.00 C+0 HETATM 15 C UNK 0 11.038 -0.300 1.931 0.00 0.00 C+0 HETATM 16 C UNK 0 10.954 -0.929 0.621 0.00 0.00 C+0 HETATM 17 C UNK 0 11.904 -2.020 0.269 0.00 0.00 C+0 HETATM 18 C UNK 0 13.301 -1.684 0.058 0.00 0.00 C+0 HETATM 19 C UNK 0 14.025 -1.012 1.156 0.00 0.00 C+0 HETATM 20 C UNK 0 15.540 -0.877 0.785 0.00 0.00 C+0 HETATM 21 C UNK 0 2.461 -0.833 -0.744 0.00 0.00 C+0 HETATM 22 O UNK 0 3.189 -0.355 0.164 0.00 0.00 O+0 HETATM 23 N UNK 0 1.115 -0.491 -0.794 0.00 0.00 N+0 HETATM 24 C UNK 0 0.401 0.412 0.107 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.075 -0.311 1.301 0.00 0.00 C+0 HETATM 26 O UNK 0 0.197 0.249 2.426 0.00 0.00 O+0 HETATM 27 N UNK 0 -0.778 -1.522 1.344 0.00 0.00 N+0 HETATM 28 C UNK 0 -1.916 -1.962 0.591 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.501 -0.946 -0.349 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.785 -1.583 -0.921 0.00 0.00 C+0 HETATM 31 O UNK 0 -2.932 0.192 0.293 0.00 0.00 O+0 HETATM 32 C UNK 0 -2.972 -2.544 1.467 0.00 0.00 C+0 HETATM 33 O UNK 0 -3.533 -1.720 2.275 0.00 0.00 O+0 HETATM 34 N UNK 0 -3.393 -3.879 1.482 0.00 0.00 N+0 HETATM 35 C UNK 0 -3.204 -4.871 0.464 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.013 -6.215 1.177 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.800 -7.333 0.210 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.591 -7.150 -0.647 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.683 -8.632 0.965 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.306 -4.920 -0.532 0.00 0.00 C+0 HETATM 41 O UNK 0 -4.047 -5.428 -1.676 0.00 0.00 O+0 HETATM 42 N UNK 0 -5.616 -4.442 -0.298 0.00 0.00 N+0 HETATM 43 C UNK 0 -6.431 -4.744 0.862 0.00 0.00 C+0 HETATM 44 C UNK 0 -6.761 -3.552 1.682 0.00 0.00 C+0 HETATM 45 O UNK 0 -6.887 -3.761 2.955 0.00 0.00 O+0 HETATM 46 N UNK 0 -6.946 -2.250 1.245 0.00 0.00 N+0 HETATM 47 C UNK 0 -7.854 -1.736 0.246 0.00 0.00 C+0 HETATM 48 C UNK 0 -9.126 -2.574 0.108 0.00 0.00 C+0 HETATM 49 C UNK 0 -9.961 -1.883 -0.978 0.00 0.00 C+0 HETATM 50 C UNK 0 -11.237 -2.621 -1.190 0.00 0.00 C+0 HETATM 51 N UNK 0 -12.197 -2.196 -2.144 0.00 0.00 N+0 HETATM 52 O UNK 0 -11.440 -3.644 -0.490 0.00 0.00 O+0 HETATM 53 C UNK 0 -8.324 -0.390 0.670 0.00 0.00 C+0 HETATM 54 O UNK 0 -9.065 -0.400 1.718 0.00 0.00 O+0 HETATM 55 N UNK 0 -8.043 0.834 0.053 0.00 0.00 N+0 HETATM 56 C UNK 0 -6.702 1.296 -0.324 0.00 0.00 C+0 HETATM 57 C UNK 0 -6.785 2.757 -0.538 0.00 0.00 C+0 HETATM 58 O UNK 0 -7.474 3.077 -1.584 0.00 0.00 O+0 HETATM 59 N UNK 0 -6.243 3.801 0.211 0.00 0.00 N+0 HETATM 60 C UNK 0 -7.165 4.867 0.674 0.00 0.00 C+0 HETATM 61 C UNK 0 -4.859 4.016 0.606 0.00 0.00 C+0 HETATM 62 C UNK 0 -4.701 3.839 2.080 0.00 0.00 C+0 HETATM 63 C UNK 0 -5.181 2.498 2.603 0.00 0.00 C+0 HETATM 64 O UNK 0 -5.530 4.774 2.776 0.00 0.00 O+0 HETATM 65 C UNK 0 -3.920 3.318 -0.263 0.00 0.00 C+0 HETATM 66 O UNK 0 -4.465 2.618 -1.231 0.00 0.00 O+0 HETATM 67 N UNK 0 -2.537 3.259 -0.255 0.00 0.00 N+0 HETATM 68 C UNK 0 -1.531 4.021 0.402 0.00 0.00 C+0 HETATM 69 C UNK 0 -0.651 4.784 -0.571 0.00 0.00 C+0 HETATM 70 C UNK 0 -1.384 5.779 -1.392 0.00 0.00 C+0 HETATM 71 C UNK 0 -2.014 6.849 -0.550 0.00 0.00 C+0 HETATM 72 N UNK 0 -2.731 7.797 -1.410 0.00 0.00 N+0 HETATM 73 C UNK 0 -3.468 8.693 -0.869 0.00 0.00 C+0 HETATM 74 N UNK 0 -3.579 8.751 0.536 0.00 0.00 N+0 HETATM 75 N UNK 0 -4.160 9.606 -1.693 0.00 0.00 N+0 HETATM 76 C UNK 0 -0.661 3.145 1.267 0.00 0.00 C+0 HETATM 77 O UNK 0 -1.278 2.895 2.381 0.00 0.00 O+0 HETATM 78 O UNK 0 0.539 2.706 0.939 0.00 0.00 O+0 HETATM 79 C UNK 0 1.231 1.621 0.481 0.00 0.00 C+0 HETATM 80 C UNK 0 2.171 2.065 -0.633 0.00 0.00 C+0 HETATM 81 H UNK 0 2.393 -3.961 -3.987 0.00 0.00 H+0 HETATM 82 H UNK 0 3.266 -2.523 -4.575 0.00 0.00 H+0 HETATM 83 H UNK 0 4.015 -3.611 -3.304 0.00 0.00 H+0 HETATM 84 H UNK 0 1.355 -2.159 -2.827 0.00 0.00 H+0 HETATM 85 H UNK 0 4.812 -2.962 -1.528 0.00 0.00 H+0 HETATM 86 H UNK 0 7.090 -1.700 -0.759 0.00 0.00 H+0 HETATM 87 H UNK 0 7.232 -1.741 -2.587 0.00 0.00 H+0 HETATM 88 H UNK 0 7.315 0.857 -2.424 0.00 0.00 H+0 HETATM 89 H UNK 0 9.164 -0.411 -2.618 0.00 0.00 H+0 HETATM 90 H UNK 0 7.471 0.181 0.561 0.00 0.00 H+0 HETATM 91 H UNK 0 6.213 1.099 -0.298 0.00 0.00 H+0 HETATM 92 H UNK 0 7.465 2.703 0.766 0.00 0.00 H+0 HETATM 93 H UNK 0 7.723 2.898 -0.956 0.00 0.00 H+0 HETATM 94 H UNK 0 10.043 1.834 -0.629 0.00 0.00 H+0 HETATM 95 H UNK 0 9.718 3.451 -0.031 0.00 0.00 H+0 HETATM 96 H UNK 0 11.050 2.475 1.503 0.00 0.00 H+0 HETATM 97 H UNK 0 9.430 2.799 2.231 0.00 0.00 H+0 HETATM 98 H UNK 0 9.043 0.222 2.266 0.00 0.00 H+0 HETATM 99 H UNK 0 10.185 1.039 3.365 0.00 0.00 H+0 HETATM 100 H UNK 0 10.796 -1.132 2.715 0.00 0.00 H+0 HETATM 101 H UNK 0 12.044 0.045 2.281 0.00 0.00 H+0 HETATM 102 H UNK 0 9.919 -1.359 0.439 0.00 0.00 H+0 HETATM 103 H UNK 0 11.047 -0.098 -0.148 0.00 0.00 H+0 HETATM 104 H UNK 0 11.824 -2.848 1.073 0.00 0.00 H+0 HETATM 105 H UNK 0 11.544 -2.580 -0.654 0.00 0.00 H+0 HETATM 106 H UNK 0 13.883 -2.623 -0.277 0.00 0.00 H+0 HETATM 107 H UNK 0 13.353 -0.971 -0.847 0.00 0.00 H+0 HETATM 108 H UNK 0 13.923 -1.449 2.141 0.00 0.00 H+0 HETATM 109 H UNK 0 13.737 0.083 1.108 0.00 0.00 H+0 HETATM 110 H UNK 0 15.968 -1.866 0.623 0.00 0.00 H+0 HETATM 111 H UNK 0 15.546 -0.336 -0.179 0.00 0.00 H+0 HETATM 112 H UNK 0 15.996 -0.264 1.563 0.00 0.00 H+0 HETATM 113 H UNK 0 0.543 -0.946 -1.582 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.402 0.864 -0.525 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.429 -2.251 2.044 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.566 -2.801 -0.070 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.861 -0.821 -1.214 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.388 -1.962 -0.106 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.436 -2.391 -1.587 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.294 -0.836 -1.565 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.776 -0.010 0.727 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.917 -4.187 2.358 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.231 -4.686 -0.032 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.767 -6.406 1.936 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.042 -6.099 1.747 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.713 -7.390 -0.442 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.992 -6.243 -0.400 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.917 -8.054 -0.568 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.887 -7.119 -1.715 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.453 -9.351 0.630 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.672 -9.103 0.843 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.788 -8.462 2.059 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.055 -3.812 -1.020 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.403 -5.229 0.584 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.939 -5.512 1.510 0.00 0.00 H+0 HETATM 136 H UNK 0 -6.323 -1.511 1.726 0.00 0.00 H+0 HETATM 137 H UNK 0 -7.421 -1.670 -0.750 0.00 0.00 H+0 HETATM 138 H UNK 0 -8.921 -3.610 -0.150 0.00 0.00 H+0 HETATM 139 H UNK 0 -9.710 -2.440 1.052 0.00 0.00 H+0 HETATM 140 H UNK 0 -9.393 -1.845 -1.941 0.00 0.00 H+0 HETATM 141 H UNK 0 -10.164 -0.840 -0.675 0.00 0.00 H+0 HETATM 142 H UNK 0 -12.712 -2.900 -2.722 0.00 0.00 H+0 HETATM 143 H UNK 0 -12.446 -1.202 -2.331 0.00 0.00 H+0 HETATM 144 H UNK 0 -8.885 1.461 -0.146 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.922 0.946 0.337 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.523 0.814 -1.322 0.00 0.00 H+0 HETATM 147 H UNK 0 -7.889 5.011 -0.151 0.00 0.00 H+0 HETATM 148 H UNK 0 -7.713 4.579 1.570 0.00 0.00 H+0 HETATM 149 H UNK 0 -6.630 5.835 0.771 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.621 5.130 0.437 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.689 4.073 2.462 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.070 2.415 3.692 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.480 1.726 2.183 0.00 0.00 H+0 HETATM 154 H UNK 0 -6.219 2.294 2.353 0.00 0.00 H+0 HETATM 155 H UNK 0 -5.083 5.651 2.592 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.119 2.473 -0.889 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.013 4.810 1.012 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.151 4.086 -1.282 0.00 0.00 H+0 HETATM 159 H UNK 0 0.135 5.288 0.013 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.076 5.345 -2.130 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.601 6.307 -2.016 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.741 6.493 0.188 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.257 7.430 0.026 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.330 8.236 1.027 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.908 9.312 1.092 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.694 10.465 -2.010 0.00 0.00 H+0 HETATM 167 H UNK 0 -5.129 9.406 -1.972 0.00 0.00 H+0 HETATM 168 H UNK 0 1.915 1.258 1.304 0.00 0.00 H+0 HETATM 169 H UNK 0 1.885 3.123 -0.931 0.00 0.00 H+0 HETATM 170 H UNK 0 3.224 2.229 -0.249 0.00 0.00 H+0 HETATM 171 H UNK 0 2.128 1.462 -1.532 0.00 0.00 H+0 CONECT 1 2 81 82 83 CONECT 2 1 3 84 CONECT 3 2 4 21 CONECT 4 3 5 85 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 86 87 CONECT 8 7 9 10 88 CONECT 9 8 89 CONECT 10 8 11 90 91 CONECT 11 10 12 92 93 CONECT 12 11 13 94 95 CONECT 13 12 14 96 97 CONECT 14 13 15 98 99 CONECT 15 14 16 100 101 CONECT 16 15 17 102 103 CONECT 17 16 18 104 105 CONECT 18 17 19 106 107 CONECT 19 18 20 108 109 CONECT 20 19 110 111 112 CONECT 21 3 22 23 CONECT 22 21 CONECT 23 21 24 113 CONECT 24 23 25 79 114 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 115 CONECT 28 27 29 32 116 CONECT 29 28 30 31 117 CONECT 30 29 118 119 120 CONECT 31 29 121 CONECT 32 28 33 34 CONECT 33 32 CONECT 34 32 35 122 CONECT 35 34 36 40 123 CONECT 36 35 37 124 125 CONECT 37 36 38 39 126 CONECT 38 37 127 128 129 CONECT 39 37 130 131 132 CONECT 40 35 41 42 CONECT 41 40 CONECT 42 40 43 133 CONECT 43 42 44 134 135 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 136 CONECT 47 46 48 53 137 CONECT 48 47 49 138 139 CONECT 49 48 50 140 141 CONECT 50 49 51 52 CONECT 51 50 142 143 CONECT 52 50 CONECT 53 47 54 55 CONECT 54 53 CONECT 55 53 56 144 CONECT 56 55 57 145 146 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 61 CONECT 60 59 147 148 149 CONECT 61 59 62 65 150 CONECT 62 61 63 64 151 CONECT 63 62 152 153 154 CONECT 64 62 155 CONECT 65 61 66 67 CONECT 66 65 CONECT 67 65 68 156 CONECT 68 67 69 76 157 CONECT 69 68 70 158 159 CONECT 70 69 71 160 161 CONECT 71 70 72 162 163 CONECT 72 71 73 CONECT 73 72 74 75 CONECT 74 73 164 165 CONECT 75 73 166 167 CONECT 76 68 77 78 CONECT 77 76 CONECT 78 76 79 CONECT 79 78 80 24 168 CONECT 80 79 169 170 171 CONECT 81 1 CONECT 82 1 CONECT 83 1 CONECT 84 2 CONECT 85 4 CONECT 86 7 CONECT 87 7 CONECT 88 8 CONECT 89 9 CONECT 90 10 CONECT 91 10 CONECT 92 11 CONECT 93 11 CONECT 94 12 CONECT 95 12 CONECT 96 13 CONECT 97 13 CONECT 98 14 CONECT 99 14 CONECT 100 15 CONECT 101 15 CONECT 102 16 CONECT 103 16 CONECT 104 17 CONECT 105 17 CONECT 106 18 CONECT 107 18 CONECT 108 19 CONECT 109 19 CONECT 110 20 CONECT 111 20 CONECT 112 20 CONECT 113 23 CONECT 114 24 CONECT 115 27 CONECT 116 28 CONECT 117 29 CONECT 118 30 CONECT 119 30 CONECT 120 30 CONECT 121 31 CONECT 122 34 CONECT 123 35 CONECT 124 36 CONECT 125 36 CONECT 126 37 CONECT 127 38 CONECT 128 38 CONECT 129 38 CONECT 130 39 CONECT 131 39 CONECT 132 39 CONECT 133 42 CONECT 134 43 CONECT 135 43 CONECT 136 46 CONECT 137 47 CONECT 138 48 CONECT 139 48 CONECT 140 49 CONECT 141 49 CONECT 142 51 CONECT 143 51 CONECT 144 55 CONECT 145 56 CONECT 146 56 CONECT 147 60 CONECT 148 60 CONECT 149 60 CONECT 150 61 CONECT 151 62 CONECT 152 63 CONECT 153 63 CONECT 154 63 CONECT 155 64 CONECT 156 67 CONECT 157 68 CONECT 158 69 CONECT 159 69 CONECT 160 70 CONECT 161 70 CONECT 162 71 CONECT 163 71 CONECT 164 74 CONECT 165 74 CONECT 166 75 CONECT 167 75 CONECT 168 79 CONECT 169 80 CONECT 170 80 CONECT 171 80 MASTER 0 0 0 0 0 0 0 0 171 0 342 0 END SMILES for NP0022161 (Herbicolin B)[H]O[C@@]([H])(C([H])([H])C(=O)N([H])C(=C(\[H])C([H])([H])[H])\C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([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])C([H])([H])[H] INCHI for NP0022161 (Herbicolin B)InChI=1S/C52H91N13O15/c1-9-11-12-13-14-15-16-17-18-20-33(68)26-39(70)59-34(10-2)47(75)64-43-32(7)80-51(79)36(21-19-24-56-52(54)55)61-50(78)44(31(6)67)65(8)41(72)28-58-45(73)35(22-23-38(53)69)60-40(71)27-57-46(74)37(25-29(3)4)62-48(76)42(30(5)66)63-49(43)77/h10,29-33,35-37,42-44,66-68H,9,11-28H2,1-8H3,(H2,53,69)(H,57,74)(H,58,73)(H,59,70)(H,60,71)(H,61,78)(H,62,76)(H,63,77)(H,64,75)(H4,54,55,56)/b34-10-/t30-,31+,32-,33-,35+,36-,37+,42-,43-,44+/m1/s1 3D Structure for NP0022161 (Herbicolin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C52H91N13O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1138.3760 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1137.67576 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R)-N-[(1Z)-1-{[(3R,6S,12S,18S,21R,24R,25R)-12-(2-carbamoylethyl)-3-{3-[(diaminomethylidene)amino]propyl}-21-[(1R)-1-hydroxyethyl]-6-[(1S)-1-hydroxyethyl]-7,25-dimethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}prop-1-en-1-yl]-3-hydroxytetradecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R)-N-[(1Z)-1-{[(3R,6S,12S,18S,21R,24R,25R)-12-(2-carbamoylethyl)-3-{3-[(diaminomethylidene)amino]propyl}-21-[(1R)-1-hydroxyethyl]-6-[(1S)-1-hydroxyethyl]-7,25-dimethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}prop-1-en-1-yl]-3-hydroxytetradecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCC[C@@H](O)CC(=O)N\C(=C/C)C(=O)N[C@@H]1[C@@H](C)OC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H]([C@H](C)O)N(C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC1=O)[C@@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H91N13O15/c1-9-11-12-13-14-15-16-17-18-20-33(68)26-39(70)59-34(10-2)47(75)64-43-32(7)80-51(79)36(21-19-24-56-52(54)55)61-50(78)44(31(6)67)65(8)41(72)28-58-45(73)35(22-23-38(53)69)60-40(71)27-57-46(74)37(25-29(3)4)62-48(76)42(30(5)66)63-49(43)77/h10,29-33,35-37,42-44,66-68H,9,11-28H2,1-8H3,(H2,53,69)(H,57,74)(H,58,73)(H,59,70)(H,60,71)(H,61,78)(H,62,76)(H,63,77)(H,64,75)(H4,54,55,56)/b34-10-/t30-,31+,32-,33-,35+,36-,37+,42-,43-,44+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YFNLBROYERMWJP-LBJPEIRXSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA021058 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00018280 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443105 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589111 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
