Showing NP-Card for Esperamicin P (NP0022674)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 07:51:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:39:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0022674 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Esperamicin P | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Esperamicin P is found in Actinomadura verrucosospora. It was first documented in 1994 (PMID: 8064295). Based on a literature review very few articles have been published on Esperamicin P. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0022674 (Esperamicin P)Mrv1652307042108103D 170176 0 0 0 0 999 V2000 10.2500 -3.4829 -7.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6327 -2.9623 -6.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2562 -2.8785 -6.0233 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5658 -1.7438 -6.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3877 -2.4374 -4.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6370 -2.5481 -5.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7615 -1.8653 -3.7724 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4612 -1.3293 -2.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8269 -1.0172 -2.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5296 -0.4176 -1.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8811 -0.1092 -1.8228 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6823 -0.3693 -2.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8237 -0.1175 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5401 0.4894 0.4369 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9742 0.8573 1.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4980 -0.4160 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7421 -1.0323 -1.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3806 -1.3631 -1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9080 -0.9721 -0.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4523 -2.0507 -2.0142 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1630 -2.2903 -1.5910 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0155 -1.7866 -2.4137 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7354 -1.9815 -1.6342 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0078 -0.8388 -1.4293 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6472 -0.9991 -1.4674 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9742 -0.3853 -2.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6401 -0.0028 -3.6160 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 -0.2309 -2.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 -0.4236 -3.8362 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5814 -0.5528 -4.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5339 -0.5466 -3.3978 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9588 -0.7129 -5.5381 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3136 -0.8417 -5.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0345 -0.0528 -1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4644 -0.8378 -0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7985 -1.8664 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 -2.5257 0.2716 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0133 -4.2687 -0.1065 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3176 -4.7763 -1.9978 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9729 -4.9048 -3.3386 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7490 -6.8814 -3.3423 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9472 -7.9228 -4.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0072 -0.4364 -0.1872 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5459 -1.0337 0.9381 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 0.9591 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 2.0709 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5554 3.4577 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4307 4.1316 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5476 3.1793 -0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2247 2.3350 -1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0130 1.1105 -1.2794 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8156 1.0616 -0.1776 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1809 1.1591 -0.3402 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6499 -0.1267 -0.0052 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0601 -0.2960 1.2862 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0214 -0.1977 2.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2113 0.6184 1.6577 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4569 -0.1430 1.6712 N 0 0 1 0 0 0 0 0 0 0 0 0 -7.3453 -1.1468 2.5827 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5241 -1.7291 2.9667 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8364 -1.2024 4.3683 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0142 -1.9387 5.3999 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3495 -1.0759 6.2827 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0509 -2.9263 4.7700 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2279 -3.9007 6.0614 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0712 -5.0780 5.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7269 -3.7751 3.7581 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3400 -5.0283 4.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5511 -3.0875 2.9223 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2256 1.8437 0.7989 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7602 2.9600 1.4295 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7302 2.2126 0.5452 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6241 3.4789 0.0597 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0484 4.3722 0.9316 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8955 5.1692 0.4696 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9914 6.5469 1.1703 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7679 7.1365 1.0958 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1205 7.2691 2.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1806 7.3307 0.7936 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1408 8.1946 -0.3073 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.2687 9.2852 -0.3994 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3560 10.2820 0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8894 9.0903 -0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3285 6.2962 0.5936 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0893 5.2266 1.3917 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0866 -2.4831 -0.3300 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5255 -3.8008 -0.5025 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6704 -4.4276 0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8973 -3.7273 -1.1413 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9212 -4.2501 -0.3807 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3194 -3.5961 -7.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6963 -3.8814 -7.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8058 -1.6107 -7.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6592 -0.8500 -5.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4783 -2.0389 -6.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7205 -1.8385 -3.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3998 -1.2246 -3.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7633 -0.4345 -2.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5165 0.3631 -3.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4022 -1.3624 -3.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8385 0.0027 2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9541 1.2440 1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5320 1.7014 2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9481 -0.1803 0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0436 -1.7390 -0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0898 -0.7229 -2.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9414 -2.3726 -3.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0931 -2.7815 -2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3546 -2.0822 -1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5785 -0.4680 -4.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5232 -1.8828 -6.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5707 -0.1586 -6.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0294 -0.6554 -5.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1206 -2.2886 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6537 -2.3772 1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7365 -2.0306 -0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0830 -8.9932 -4.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8412 -7.7620 -4.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4081 -7.8326 -5.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2064 -0.6574 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3868 4.0044 0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4110 5.1342 -0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5497 1.2336 -2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3662 1.3313 -1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4743 -1.3388 1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0197 0.0925 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3704 0.4635 3.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8441 -1.1836 2.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0494 0.9396 2.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2021 0.5235 2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3348 -1.3215 2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9182 -1.2688 4.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5472 -0.1393 4.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7225 -2.5431 6.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4236 -1.4596 6.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2576 -2.3278 4.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1259 -4.6010 5.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5721 -5.6356 4.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8325 -5.8394 6.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8853 -4.1768 3.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4300 -4.8444 4.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8240 -5.3593 5.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2824 -5.9027 3.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7585 1.7060 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6256 2.7582 1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2797 2.0977 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7533 3.8390 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8100 5.3705 -0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9594 4.7442 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1575 6.2927 2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 7.8673 3.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2137 7.9066 2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8366 6.3187 2.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4992 7.8968 1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1521 7.6624 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7652 9.9414 -1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7164 11.1485 0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3852 10.6287 0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9340 9.8795 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 8.0957 -1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0931 9.3582 -0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6777 9.8016 -1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2491 6.8123 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3376 5.9559 -0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8630 -4.3598 -1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8201 -5.1444 1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7315 -3.6686 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6426 -5.0041 0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8511 -4.3290 -2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3039 -3.6563 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 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 2 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 10 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 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 28 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 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 41 42 1 0 0 0 0 35 43 1 0 0 0 0 43 44 1 1 0 0 0 43 45 1 0 0 0 0 45 46 3 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 3 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 64 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 57 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 76 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 81 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 23 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 87 89 1 0 0 0 0 89 90 1 0 0 0 0 17 8 1 0 0 0 0 89 21 1 0 0 0 0 43 25 1 0 0 0 0 72 53 1 0 0 0 0 85 74 1 0 0 0 0 51 34 1 0 0 0 0 69 60 1 0 0 0 0 1 91 1 0 0 0 0 1 92 1 0 0 0 0 4 93 1 0 0 0 0 4 94 1 0 0 0 0 4 95 1 0 0 0 0 7 96 1 0 0 0 0 9 97 1 0 0 0 0 12 98 1 0 0 0 0 12 99 1 0 0 0 0 12100 1 0 0 0 0 15101 1 0 0 0 0 15102 1 0 0 0 0 15103 1 0 0 0 0 16104 1 0 0 0 0 21105 1 1 0 0 0 22106 1 0 0 0 0 22107 1 0 0 0 0 23108 1 6 0 0 0 25109 1 6 0 0 0 29110 1 0 0 0 0 33111 1 0 0 0 0 33112 1 0 0 0 0 33113 1 0 0 0 0 36114 1 0 0 0 0 37115 1 0 0 0 0 37116 1 0 0 0 0 42117 1 0 0 0 0 42118 1 0 0 0 0 42119 1 0 0 0 0 44120 1 0 0 0 0 47121 1 0 0 0 0 48122 1 0 0 0 0 51123 1 6 0 0 0 53124 1 6 0 0 0 55125 1 6 0 0 0 56126 1 0 0 0 0 56127 1 0 0 0 0 56128 1 0 0 0 0 57129 1 1 0 0 0 58130 1 0 0 0 0 60131 1 6 0 0 0 61132 1 0 0 0 0 61133 1 0 0 0 0 62134 1 1 0 0 0 63135 1 0 0 0 0 64136 1 6 0 0 0 66137 1 0 0 0 0 66138 1 0 0 0 0 66139 1 0 0 0 0 67140 1 6 0 0 0 68141 1 0 0 0 0 68142 1 0 0 0 0 68143 1 0 0 0 0 70144 1 6 0 0 0 71145 1 0 0 0 0 72146 1 1 0 0 0 74147 1 1 0 0 0 75148 1 0 0 0 0 75149 1 0 0 0 0 76150 1 1 0 0 0 78151 1 0 0 0 0 78152 1 0 0 0 0 78153 1 0 0 0 0 79154 1 1 0 0 0 80155 1 0 0 0 0 81156 1 6 0 0 0 82157 1 0 0 0 0 82158 1 0 0 0 0 82159 1 0 0 0 0 83160 1 0 0 0 0 83161 1 0 0 0 0 83162 1 0 0 0 0 84163 1 0 0 0 0 84164 1 0 0 0 0 87165 1 6 0 0 0 88166 1 0 0 0 0 88167 1 0 0 0 0 88168 1 0 0 0 0 89169 1 6 0 0 0 90170 1 0 0 0 0 M END 3D MOL for NP0022674 (Esperamicin P)RDKit 3D 170176 0 0 0 0 0 0 0 0999 V2000 10.2500 -3.4829 -7.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6327 -2.9623 -6.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2562 -2.8785 -6.0233 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5658 -1.7438 -6.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3877 -2.4374 -4.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6370 -2.5481 -5.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7615 -1.8653 -3.7724 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4612 -1.3293 -2.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8269 -1.0172 -2.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5296 -0.4176 -1.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8811 -0.1092 -1.8228 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6823 -0.3693 -2.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8237 -0.1175 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5401 0.4894 0.4369 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9742 0.8573 1.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4980 -0.4160 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7421 -1.0323 -1.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3806 -1.3631 -1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9080 -0.9721 -0.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4523 -2.0507 -2.0142 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1630 -2.2903 -1.5910 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0155 -1.7866 -2.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7354 -1.9815 -1.6342 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0078 -0.8388 -1.4293 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6472 -0.9991 -1.4674 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9742 -0.3853 -2.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6401 -0.0028 -3.6160 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 -0.2309 -2.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 -0.4236 -3.8362 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5814 -0.5528 -4.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5339 -0.5466 -3.3978 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9588 -0.7129 -5.5381 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3136 -0.8417 -5.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0345 -0.0528 -1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4644 -0.8378 -0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7985 -1.8664 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 -2.5257 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0133 -4.2687 -0.1065 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3176 -4.7763 -1.9978 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9729 -4.9048 -3.3386 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7490 -6.8814 -3.3423 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9472 -7.9228 -4.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0072 -0.4364 -0.1872 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5459 -1.0337 0.9381 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 0.9591 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 2.0709 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5554 3.4577 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4307 4.1316 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5476 3.1793 -0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2247 2.3350 -1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0130 1.1105 -1.2794 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8156 1.0616 -0.1776 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1809 1.1591 -0.3402 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6499 -0.1267 -0.0052 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0601 -0.2960 1.2862 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0214 -0.1977 2.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2113 0.6184 1.6577 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4569 -0.1430 1.6712 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3453 -1.1468 2.5827 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5241 -1.7291 2.9667 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8364 -1.2024 4.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0142 -1.9387 5.3999 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3495 -1.0759 6.2827 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0509 -2.9263 4.7700 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2279 -3.9007 6.0614 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0712 -5.0780 5.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7269 -3.7751 3.7581 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3400 -5.0283 4.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5511 -3.0875 2.9223 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2256 1.8437 0.7989 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7602 2.9600 1.4295 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7302 2.2126 0.5452 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6241 3.4789 0.0597 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0484 4.3722 0.9316 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8955 5.1692 0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9914 6.5469 1.1703 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7679 7.1365 1.0958 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1205 7.2691 2.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1806 7.3307 0.7936 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1408 8.1946 -0.3073 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2687 9.2852 -0.3994 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3560 10.2820 0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8894 9.0903 -0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3285 6.2962 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0893 5.2266 1.3917 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0866 -2.4831 -0.3300 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5255 -3.8008 -0.5025 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6704 -4.4276 0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8973 -3.7273 -1.1413 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9212 -4.2501 -0.3807 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3194 -3.5961 -7.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6963 -3.8814 -7.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8058 -1.6107 -7.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6592 -0.8500 -5.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4783 -2.0389 -6.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7205 -1.8385 -3.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3998 -1.2246 -3.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7633 -0.4345 -2.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5165 0.3631 -3.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4022 -1.3624 -3.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8385 0.0027 2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9541 1.2440 1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5320 1.7014 2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9481 -0.1803 0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0436 -1.7390 -0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0898 -0.7229 -2.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9414 -2.3726 -3.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0931 -2.7815 -2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3546 -2.0822 -1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5785 -0.4680 -4.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5232 -1.8828 -6.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5707 -0.1586 -6.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0294 -0.6554 -5.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1206 -2.2886 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6537 -2.3772 1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7365 -2.0306 -0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0830 -8.9932 -4.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8412 -7.7620 -4.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4081 -7.8326 -5.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2064 -0.6574 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3868 4.0044 0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4110 5.1342 -0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5497 1.2336 -2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3662 1.3313 -1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4743 -1.3388 1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0197 0.0925 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3704 0.4635 3.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8441 -1.1836 2.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0494 0.9396 2.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2021 0.5235 2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3348 -1.3215 2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9182 -1.2688 4.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5472 -0.1393 4.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7225 -2.5431 6.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4236 -1.4596 6.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2576 -2.3278 4.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1259 -4.6010 5.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5721 -5.6356 4.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8325 -5.8394 6.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8853 -4.1768 3.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4300 -4.8444 4.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8240 -5.3593 5.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2824 -5.9027 3.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7585 1.7060 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6256 2.7582 1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2797 2.0977 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7533 3.8390 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8100 5.3705 -0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9594 4.7442 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1575 6.2927 2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 7.8673 3.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2137 7.9066 2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8366 6.3187 2.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4992 7.8968 1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1521 7.6624 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7652 9.9414 -1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7164 11.1485 0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3852 10.6287 0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9340 9.8795 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 8.0957 -1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0931 9.3582 -0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6777 9.8016 -1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2491 6.8123 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3376 5.9559 -0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8630 -4.3598 -1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8201 -5.1444 1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7315 -3.6686 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6426 -5.0041 0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8511 -4.3290 -2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3039 -3.6563 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 2 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 10 13 2 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 28 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 35 43 1 0 43 44 1 1 43 45 1 0 45 46 3 0 46 47 1 0 47 48 2 0 48 49 1 0 49 50 3 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 55 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 62 64 1 0 64 65 1 0 65 66 1 0 64 67 1 0 67 68 1 0 67 69 1 0 57 70 1 0 70 71 1 0 70 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 76 79 1 0 79 80 1 0 80 81 1 0 81 82 1 0 81 83 1 0 79 84 1 0 84 85 1 0 23 86 1 0 86 87 1 0 87 88 1 0 87 89 1 0 89 90 1 0 17 8 1 0 89 21 1 0 43 25 1 0 72 53 1 0 85 74 1 0 51 34 1 0 69 60 1 0 1 91 1 0 1 92 1 0 4 93 1 0 4 94 1 0 4 95 1 0 7 96 1 0 9 97 1 0 12 98 1 0 12 99 1 0 12100 1 0 15101 1 0 15102 1 0 15103 1 0 16104 1 0 21105 1 1 22106 1 0 22107 1 0 23108 1 6 25109 1 6 29110 1 0 33111 1 0 33112 1 0 33113 1 0 36114 1 0 37115 1 0 37116 1 0 42117 1 0 42118 1 0 42119 1 0 44120 1 0 47121 1 0 48122 1 0 51123 1 6 53124 1 6 55125 1 6 56126 1 0 56127 1 0 56128 1 0 57129 1 1 58130 1 0 60131 1 6 61132 1 0 61133 1 0 62134 1 1 63135 1 0 64136 1 6 66137 1 0 66138 1 0 66139 1 0 67140 1 6 68141 1 0 68142 1 0 68143 1 0 70144 1 6 71145 1 0 72146 1 1 74147 1 1 75148 1 0 75149 1 0 76150 1 1 78151 1 0 78152 1 0 78153 1 0 79154 1 1 80155 1 0 81156 1 6 82157 1 0 82158 1 0 82159 1 0 83160 1 0 83161 1 0 83162 1 0 84163 1 0 84164 1 0 87165 1 6 88166 1 0 88167 1 0 88168 1 0 89169 1 6 90170 1 0 M END 3D SDF for NP0022674 (Esperamicin P)Mrv1652307042108103D 170176 0 0 0 0 999 V2000 10.2500 -3.4829 -7.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6327 -2.9623 -6.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2562 -2.8785 -6.0233 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5658 -1.7438 -6.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3877 -2.4374 -4.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6370 -2.5481 -5.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7615 -1.8653 -3.7724 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4612 -1.3293 -2.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8269 -1.0172 -2.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5296 -0.4176 -1.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8811 -0.1092 -1.8228 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6823 -0.3693 -2.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8237 -0.1175 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5401 0.4894 0.4369 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9742 0.8573 1.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4980 -0.4160 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7421 -1.0323 -1.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3806 -1.3631 -1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9080 -0.9721 -0.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4523 -2.0507 -2.0142 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1630 -2.2903 -1.5910 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0155 -1.7866 -2.4137 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7354 -1.9815 -1.6342 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0078 -0.8388 -1.4293 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6472 -0.9991 -1.4674 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9742 -0.3853 -2.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6401 -0.0028 -3.6160 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 -0.2309 -2.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 -0.4236 -3.8362 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5814 -0.5528 -4.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5339 -0.5466 -3.3978 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9588 -0.7129 -5.5381 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3136 -0.8417 -5.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0345 -0.0528 -1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4644 -0.8378 -0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7985 -1.8664 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 -2.5257 0.2716 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0133 -4.2687 -0.1065 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3176 -4.7763 -1.9978 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9729 -4.9048 -3.3386 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7490 -6.8814 -3.3423 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9472 -7.9228 -4.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0072 -0.4364 -0.1872 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5459 -1.0337 0.9381 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 0.9591 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 2.0709 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5554 3.4577 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4307 4.1316 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5476 3.1793 -0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2247 2.3350 -1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0130 1.1105 -1.2794 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8156 1.0616 -0.1776 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1809 1.1591 -0.3402 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6499 -0.1267 -0.0052 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0601 -0.2960 1.2862 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0214 -0.1977 2.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2113 0.6184 1.6577 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4569 -0.1430 1.6712 N 0 0 1 0 0 0 0 0 0 0 0 0 -7.3453 -1.1468 2.5827 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5241 -1.7291 2.9667 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8364 -1.2024 4.3683 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0142 -1.9387 5.3999 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3495 -1.0759 6.2827 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0509 -2.9263 4.7700 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2279 -3.9007 6.0614 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0712 -5.0780 5.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7269 -3.7751 3.7581 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3400 -5.0283 4.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5511 -3.0875 2.9223 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2256 1.8437 0.7989 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7602 2.9600 1.4295 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7302 2.2126 0.5452 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6241 3.4789 0.0597 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0484 4.3722 0.9316 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8955 5.1692 0.4696 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9914 6.5469 1.1703 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7679 7.1365 1.0958 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1205 7.2691 2.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1806 7.3307 0.7936 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1408 8.1946 -0.3073 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.2687 9.2852 -0.3994 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3560 10.2820 0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8894 9.0903 -0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3285 6.2962 0.5936 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0893 5.2266 1.3917 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0866 -2.4831 -0.3300 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5255 -3.8008 -0.5025 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6704 -4.4276 0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8973 -3.7273 -1.1413 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9212 -4.2501 -0.3807 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3194 -3.5961 -7.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6963 -3.8814 -7.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8058 -1.6107 -7.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6592 -0.8500 -5.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4783 -2.0389 -6.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7205 -1.8385 -3.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3998 -1.2246 -3.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7633 -0.4345 -2.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5165 0.3631 -3.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4022 -1.3624 -3.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8385 0.0027 2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9541 1.2440 1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5320 1.7014 2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9481 -0.1803 0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0436 -1.7390 -0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0898 -0.7229 -2.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9414 -2.3726 -3.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0931 -2.7815 -2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3546 -2.0822 -1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5785 -0.4680 -4.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5232 -1.8828 -6.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5707 -0.1586 -6.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0294 -0.6554 -5.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1206 -2.2886 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6537 -2.3772 1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7365 -2.0306 -0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0830 -8.9932 -4.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8412 -7.7620 -4.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4081 -7.8326 -5.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2064 -0.6574 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3868 4.0044 0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4110 5.1342 -0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5497 1.2336 -2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3662 1.3313 -1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4743 -1.3388 1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0197 0.0925 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3704 0.4635 3.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8441 -1.1836 2.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0494 0.9396 2.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2021 0.5235 2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3348 -1.3215 2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9182 -1.2688 4.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5472 -0.1393 4.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7225 -2.5431 6.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4236 -1.4596 6.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2576 -2.3278 4.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1259 -4.6010 5.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5721 -5.6356 4.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8325 -5.8394 6.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8853 -4.1768 3.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4300 -4.8444 4.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8240 -5.3593 5.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2824 -5.9027 3.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7585 1.7060 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6256 2.7582 1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2797 2.0977 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7533 3.8390 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8100 5.3705 -0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9594 4.7442 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1575 6.2927 2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 7.8673 3.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2137 7.9066 2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8366 6.3187 2.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4992 7.8968 1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1521 7.6624 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7652 9.9414 -1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7164 11.1485 0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3852 10.6287 0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9340 9.8795 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 8.0957 -1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0931 9.3582 -0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6777 9.8016 -1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2491 6.8123 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3376 5.9559 -0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8630 -4.3598 -1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8201 -5.1444 1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7315 -3.6686 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6426 -5.0041 0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8511 -4.3290 -2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3039 -3.6563 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 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 2 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 10 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 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 28 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 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 41 42 1 0 0 0 0 35 43 1 0 0 0 0 43 44 1 1 0 0 0 43 45 1 0 0 0 0 45 46 3 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 3 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 64 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 57 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 76 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 81 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 23 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 87 89 1 0 0 0 0 89 90 1 0 0 0 0 17 8 1 0 0 0 0 89 21 1 0 0 0 0 43 25 1 0 0 0 0 72 53 1 0 0 0 0 85 74 1 0 0 0 0 51 34 1 0 0 0 0 69 60 1 0 0 0 0 1 91 1 0 0 0 0 1 92 1 0 0 0 0 4 93 1 0 0 0 0 4 94 1 0 0 0 0 4 95 1 0 0 0 0 7 96 1 0 0 0 0 9 97 1 0 0 0 0 12 98 1 0 0 0 0 12 99 1 0 0 0 0 12100 1 0 0 0 0 15101 1 0 0 0 0 15102 1 0 0 0 0 15103 1 0 0 0 0 16104 1 0 0 0 0 21105 1 1 0 0 0 22106 1 0 0 0 0 22107 1 0 0 0 0 23108 1 6 0 0 0 25109 1 6 0 0 0 29110 1 0 0 0 0 33111 1 0 0 0 0 33112 1 0 0 0 0 33113 1 0 0 0 0 36114 1 0 0 0 0 37115 1 0 0 0 0 37116 1 0 0 0 0 42117 1 0 0 0 0 42118 1 0 0 0 0 42119 1 0 0 0 0 44120 1 0 0 0 0 47121 1 0 0 0 0 48122 1 0 0 0 0 51123 1 6 0 0 0 53124 1 6 0 0 0 55125 1 6 0 0 0 56126 1 0 0 0 0 56127 1 0 0 0 0 56128 1 0 0 0 0 57129 1 1 0 0 0 58130 1 0 0 0 0 60131 1 6 0 0 0 61132 1 0 0 0 0 61133 1 0 0 0 0 62134 1 1 0 0 0 63135 1 0 0 0 0 64136 1 6 0 0 0 66137 1 0 0 0 0 66138 1 0 0 0 0 66139 1 0 0 0 0 67140 1 6 0 0 0 68141 1 0 0 0 0 68142 1 0 0 0 0 68143 1 0 0 0 0 70144 1 6 0 0 0 71145 1 0 0 0 0 72146 1 1 0 0 0 74147 1 1 0 0 0 75148 1 0 0 0 0 75149 1 0 0 0 0 76150 1 1 0 0 0 78151 1 0 0 0 0 78152 1 0 0 0 0 78153 1 0 0 0 0 79154 1 1 0 0 0 80155 1 0 0 0 0 81156 1 6 0 0 0 82157 1 0 0 0 0 82158 1 0 0 0 0 82159 1 0 0 0 0 83160 1 0 0 0 0 83161 1 0 0 0 0 83162 1 0 0 0 0 84163 1 0 0 0 0 84164 1 0 0 0 0 87165 1 6 0 0 0 88166 1 0 0 0 0 88167 1 0 0 0 0 88168 1 0 0 0 0 89169 1 6 0 0 0 90170 1 0 0 0 0 M END > <DATABASE_ID> NP0022674 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])[C@@]([H])(ON([H])[C@@]2([H])[C@@]([H])(O[C@]([H])(O[C@@]3([H])C#C\C([H])=C([H])/C#C[C@@]4(O[H])\C(=C(/[H])C([H])([H])SSSSC([H])([H])[H])C3=C(N([H])C(=O)OC([H])([H])[H])C(=O)[C@@]4([H])O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(OC(=O)C4=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C4N([H])C(=O)C(OC([H])([H])[H])=C([H])[H])C3([H])[H])[C@@]([H])(O[C@]3([H])OC([H])([H])[C@]([H])(N([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C3([H])[H])[C@]2([H])O[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@]1([H])SC([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C59H80N4O22S5/c1-28(2)60-36-27-77-43(25-39(36)73-8)83-52-50(66)47(63-85-45-24-37(64)53(86-12)31(5)79-45)29(3)80-57(52)82-38-18-16-14-15-17-20-59(71)34(19-21-88-90-89-87-13)46(38)48(62-58(70)76-11)51(67)54(59)84-44-26-42(49(65)30(4)78-44)81-56(69)33-22-40(74-9)41(75-10)23-35(33)61-55(68)32(6)72-7/h14-15,19,22-23,28-31,36-39,42-45,47,49-50,52-54,57,60,63-66,71H,6,21,24-27H2,1-5,7-13H3,(H,61,68)(H,62,70)/b15-14-,34-19+/t29-,30+,31+,36-,37-,38-,39+,42-,43-,44-,45+,47-,49-,50+,52-,53-,54+,57+,59+/m0/s1 > <INCHI_KEY> DKKLHNXVRAMXCI-VHMVMZDYSA-N > <FORMULA> C59H80N4O22S5 > <MOLECULAR_WEIGHT> 1357.6 > <EXACT_MASS> 1356.386776102 > <JCHEM_ACCEPTOR_COUNT> 22 > <JCHEM_ATOM_COUNT> 170 > <JCHEM_AVERAGE_POLARIZABILITY> 140.80774296085542 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,3S,4S,6S)-3-hydroxy-6-{[(2S,5Z,9R,10S,13E)-9-hydroxy-2-{[(2S,3S,4R,5R,6S)-4-hydroxy-5-({[(2R,4S,5R,6R)-4-hydroxy-6-methyl-5-(methylsulfanyl)oxan-2-yl]oxy}amino)-3-{[(2S,4R,5S)-4-methoxy-5-[(propan-2-yl)amino]oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-12-[(methoxycarbonyl)amino]-13-{2-[(methyldisulfanyl)disulfanyl]ethylidene}-11-oxobicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-10-yl]oxy}-2-methyloxan-4-yl 4,5-dimethoxy-2-(2-methoxyprop-2-enamido)benzoate > <ALOGPS_LOGP> 3.06 > <JCHEM_LOGP> 5.933664242000003 > <ALOGPS_LOGS> -4.75 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 11.41662763261265 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.941142874256848 > <JCHEM_PKA_STRONGEST_BASIC> 9.333039502401165 > <JCHEM_POLAR_SURFACE_AREA> 326.54 > <JCHEM_REFRACTIVITY> 348.33249999999987 > <JCHEM_ROTATABLE_BOND_COUNT> 28 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.43e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,3S,4S,6S)-3-hydroxy-6-{[(2S,5Z,9R,10S,13E)-9-hydroxy-2-{[(2S,3S,4R,5R,6S)-4-hydroxy-5-({[(2R,4S,5R,6R)-4-hydroxy-6-methyl-5-(methylsulfanyl)oxan-2-yl]oxy}amino)-3-{[(2S,4R,5S)-5-(isopropylamino)-4-methoxyoxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-12-[(methoxycarbonyl)amino]-13-{2-[(methyldisulfanyl)disulfanyl]ethylidene}-11-oxobicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-10-yl]oxy}-2-methyloxan-4-yl 4,5-dimethoxy-2-(2-methoxyprop-2-enamido)benzoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0022674 (Esperamicin P)RDKit 3D 170176 0 0 0 0 0 0 0 0999 V2000 10.2500 -3.4829 -7.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6327 -2.9623 -6.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2562 -2.8785 -6.0233 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5658 -1.7438 -6.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3877 -2.4374 -4.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6370 -2.5481 -5.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7615 -1.8653 -3.7724 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4612 -1.3293 -2.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8269 -1.0172 -2.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5296 -0.4176 -1.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8811 -0.1092 -1.8228 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6823 -0.3693 -2.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8237 -0.1175 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5401 0.4894 0.4369 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9742 0.8573 1.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4980 -0.4160 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7421 -1.0323 -1.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3806 -1.3631 -1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9080 -0.9721 -0.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4523 -2.0507 -2.0142 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1630 -2.2903 -1.5910 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0155 -1.7866 -2.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7354 -1.9815 -1.6342 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0078 -0.8388 -1.4293 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6472 -0.9991 -1.4674 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9742 -0.3853 -2.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6401 -0.0028 -3.6160 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 -0.2309 -2.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 -0.4236 -3.8362 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5814 -0.5528 -4.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5339 -0.5466 -3.3978 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9588 -0.7129 -5.5381 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3136 -0.8417 -5.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0345 -0.0528 -1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4644 -0.8378 -0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7985 -1.8664 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 -2.5257 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0133 -4.2687 -0.1065 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3176 -4.7763 -1.9978 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9729 -4.9048 -3.3386 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7490 -6.8814 -3.3423 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9472 -7.9228 -4.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0072 -0.4364 -0.1872 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5459 -1.0337 0.9381 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 0.9591 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 2.0709 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5554 3.4577 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4307 4.1316 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5476 3.1793 -0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2247 2.3350 -1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0130 1.1105 -1.2794 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8156 1.0616 -0.1776 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1809 1.1591 -0.3402 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6499 -0.1267 -0.0052 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0601 -0.2960 1.2862 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0214 -0.1977 2.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2113 0.6184 1.6577 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4569 -0.1430 1.6712 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3453 -1.1468 2.5827 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5241 -1.7291 2.9667 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8364 -1.2024 4.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0142 -1.9387 5.3999 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3495 -1.0759 6.2827 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0509 -2.9263 4.7700 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2279 -3.9007 6.0614 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0712 -5.0780 5.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7269 -3.7751 3.7581 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3400 -5.0283 4.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5511 -3.0875 2.9223 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2256 1.8437 0.7989 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7602 2.9600 1.4295 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7302 2.2126 0.5452 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6241 3.4789 0.0597 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0484 4.3722 0.9316 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8955 5.1692 0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9914 6.5469 1.1703 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7679 7.1365 1.0958 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1205 7.2691 2.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1806 7.3307 0.7936 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1408 8.1946 -0.3073 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2687 9.2852 -0.3994 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3560 10.2820 0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8894 9.0903 -0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3285 6.2962 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0893 5.2266 1.3917 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0866 -2.4831 -0.3300 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5255 -3.8008 -0.5025 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6704 -4.4276 0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8973 -3.7273 -1.1413 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9212 -4.2501 -0.3807 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3194 -3.5961 -7.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6963 -3.8814 -7.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8058 -1.6107 -7.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6592 -0.8500 -5.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4783 -2.0389 -6.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7205 -1.8385 -3.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3998 -1.2246 -3.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7633 -0.4345 -2.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5165 0.3631 -3.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4022 -1.3624 -3.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8385 0.0027 2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9541 1.2440 1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5320 1.7014 2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9481 -0.1803 0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0436 -1.7390 -0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0898 -0.7229 -2.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9414 -2.3726 -3.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0931 -2.7815 -2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3546 -2.0822 -1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5785 -0.4680 -4.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5232 -1.8828 -6.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5707 -0.1586 -6.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0294 -0.6554 -5.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1206 -2.2886 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6537 -2.3772 1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7365 -2.0306 -0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0830 -8.9932 -4.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8412 -7.7620 -4.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4081 -7.8326 -5.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2064 -0.6574 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3868 4.0044 0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4110 5.1342 -0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5497 1.2336 -2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3662 1.3313 -1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4743 -1.3388 1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0197 0.0925 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3704 0.4635 3.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8441 -1.1836 2.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0494 0.9396 2.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2021 0.5235 2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3348 -1.3215 2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9182 -1.2688 4.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5472 -0.1393 4.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7225 -2.5431 6.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4236 -1.4596 6.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2576 -2.3278 4.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1259 -4.6010 5.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5721 -5.6356 4.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8325 -5.8394 6.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8853 -4.1768 3.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4300 -4.8444 4.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8240 -5.3593 5.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2824 -5.9027 3.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7585 1.7060 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6256 2.7582 1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2797 2.0977 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7533 3.8390 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8100 5.3705 -0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9594 4.7442 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1575 6.2927 2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 7.8673 3.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2137 7.9066 2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8366 6.3187 2.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4992 7.8968 1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1521 7.6624 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7652 9.9414 -1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7164 11.1485 0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3852 10.6287 0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9340 9.8795 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 8.0957 -1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0931 9.3582 -0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6777 9.8016 -1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2491 6.8123 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3376 5.9559 -0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8630 -4.3598 -1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8201 -5.1444 1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7315 -3.6686 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6426 -5.0041 0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8511 -4.3290 -2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3039 -3.6563 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 2 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 10 13 2 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 28 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 35 43 1 0 43 44 1 1 43 45 1 0 45 46 3 0 46 47 1 0 47 48 2 0 48 49 1 0 49 50 3 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 55 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 62 64 1 0 64 65 1 0 65 66 1 0 64 67 1 0 67 68 1 0 67 69 1 0 57 70 1 0 70 71 1 0 70 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 76 79 1 0 79 80 1 0 80 81 1 0 81 82 1 0 81 83 1 0 79 84 1 0 84 85 1 0 23 86 1 0 86 87 1 0 87 88 1 0 87 89 1 0 89 90 1 0 17 8 1 0 89 21 1 0 43 25 1 0 72 53 1 0 85 74 1 0 51 34 1 0 69 60 1 0 1 91 1 0 1 92 1 0 4 93 1 0 4 94 1 0 4 95 1 0 7 96 1 0 9 97 1 0 12 98 1 0 12 99 1 0 12100 1 0 15101 1 0 15102 1 0 15103 1 0 16104 1 0 21105 1 1 22106 1 0 22107 1 0 23108 1 6 25109 1 6 29110 1 0 33111 1 0 33112 1 0 33113 1 0 36114 1 0 37115 1 0 37116 1 0 42117 1 0 42118 1 0 42119 1 0 44120 1 0 47121 1 0 48122 1 0 51123 1 6 53124 1 6 55125 1 6 56126 1 0 56127 1 0 56128 1 0 57129 1 1 58130 1 0 60131 1 6 61132 1 0 61133 1 0 62134 1 1 63135 1 0 64136 1 6 66137 1 0 66138 1 0 66139 1 0 67140 1 6 68141 1 0 68142 1 0 68143 1 0 70144 1 6 71145 1 0 72146 1 1 74147 1 1 75148 1 0 75149 1 0 76150 1 1 78151 1 0 78152 1 0 78153 1 0 79154 1 1 80155 1 0 81156 1 6 82157 1 0 82158 1 0 82159 1 0 83160 1 0 83161 1 0 83162 1 0 84163 1 0 84164 1 0 87165 1 6 88166 1 0 88167 1 0 88168 1 0 89169 1 6 90170 1 0 M END PDB for NP0022674 (Esperamicin P)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 10.250 -3.483 -7.054 0.00 0.00 C+0 HETATM 2 C UNK 0 9.633 -2.962 -6.049 0.00 0.00 C+0 HETATM 3 O UNK 0 8.256 -2.878 -6.023 0.00 0.00 O+0 HETATM 4 C UNK 0 7.566 -1.744 -6.534 0.00 0.00 C+0 HETATM 5 C UNK 0 10.388 -2.437 -4.892 0.00 0.00 C+0 HETATM 6 O UNK 0 11.637 -2.548 -5.004 0.00 0.00 O+0 HETATM 7 N UNK 0 9.761 -1.865 -3.772 0.00 0.00 N+0 HETATM 8 C UNK 0 10.461 -1.329 -2.680 0.00 0.00 C+0 HETATM 9 C UNK 0 11.827 -1.017 -2.758 0.00 0.00 C+0 HETATM 10 C UNK 0 12.530 -0.418 -1.740 0.00 0.00 C+0 HETATM 11 O UNK 0 13.881 -0.109 -1.823 0.00 0.00 O+0 HETATM 12 C UNK 0 14.682 -0.369 -2.950 0.00 0.00 C+0 HETATM 13 C UNK 0 11.824 -0.118 -0.587 0.00 0.00 C+0 HETATM 14 O UNK 0 12.540 0.489 0.437 0.00 0.00 O+0 HETATM 15 C UNK 0 11.974 0.857 1.672 0.00 0.00 C+0 HETATM 16 C UNK 0 10.498 -0.416 -0.497 0.00 0.00 C+0 HETATM 17 C UNK 0 9.742 -1.032 -1.519 0.00 0.00 C+0 HETATM 18 C UNK 0 8.381 -1.363 -1.260 0.00 0.00 C+0 HETATM 19 O UNK 0 7.908 -0.972 -0.122 0.00 0.00 O+0 HETATM 20 O UNK 0 7.452 -2.051 -2.014 0.00 0.00 O+0 HETATM 21 C UNK 0 6.163 -2.290 -1.591 0.00 0.00 C+0 HETATM 22 C UNK 0 5.016 -1.787 -2.414 0.00 0.00 C+0 HETATM 23 C UNK 0 3.735 -1.982 -1.634 0.00 0.00 C+0 HETATM 24 O UNK 0 3.008 -0.839 -1.429 0.00 0.00 O+0 HETATM 25 C UNK 0 1.647 -0.999 -1.467 0.00 0.00 C+0 HETATM 26 C UNK 0 0.974 -0.385 -2.641 0.00 0.00 C+0 HETATM 27 O UNK 0 1.640 -0.003 -3.616 0.00 0.00 O+0 HETATM 28 C UNK 0 -0.559 -0.231 -2.649 0.00 0.00 C+0 HETATM 29 N UNK 0 -1.236 -0.424 -3.836 0.00 0.00 N+0 HETATM 30 C UNK 0 -2.581 -0.553 -4.177 0.00 0.00 C+0 HETATM 31 O UNK 0 -3.534 -0.547 -3.398 0.00 0.00 O+0 HETATM 32 O UNK 0 -2.959 -0.713 -5.538 0.00 0.00 O+0 HETATM 33 C UNK 0 -4.314 -0.842 -5.885 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.034 -0.053 -1.409 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.464 -0.838 -0.385 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.799 -1.866 0.376 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.096 -2.526 0.272 0.00 0.00 C+0 HETATM 38 S UNK 0 -2.013 -4.269 -0.107 0.00 0.00 S+0 HETATM 39 S UNK 0 -1.318 -4.776 -1.998 0.00 0.00 S+0 HETATM 40 S UNK 0 -2.973 -4.905 -3.339 0.00 0.00 S+0 HETATM 41 S UNK 0 -3.749 -6.881 -3.342 0.00 0.00 S+0 HETATM 42 C UNK 0 -2.947 -7.923 -4.578 0.00 0.00 C+0 HETATM 43 C UNK 0 1.007 -0.436 -0.187 0.00 0.00 C+0 HETATM 44 O UNK 0 1.546 -1.034 0.938 0.00 0.00 O+0 HETATM 45 C UNK 0 1.240 0.959 -0.157 0.00 0.00 C+0 HETATM 46 C UNK 0 1.418 2.071 -0.162 0.00 0.00 C+0 HETATM 47 C UNK 0 1.555 3.458 -0.216 0.00 0.00 C+0 HETATM 48 C UNK 0 0.431 4.132 -0.710 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.548 3.179 -0.956 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.225 2.335 -1.108 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.013 1.111 -1.279 0.00 0.00 C+0 HETATM 52 O UNK 0 -2.816 1.062 -0.178 0.00 0.00 O+0 HETATM 53 C UNK 0 -4.181 1.159 -0.340 0.00 0.00 C+0 HETATM 54 O UNK 0 -4.650 -0.127 -0.005 0.00 0.00 O+0 HETATM 55 C UNK 0 -5.060 -0.296 1.286 0.00 0.00 C+0 HETATM 56 C UNK 0 -4.021 -0.198 2.350 0.00 0.00 C+0 HETATM 57 C UNK 0 -6.211 0.618 1.658 0.00 0.00 C+0 HETATM 58 N UNK 0 -7.457 -0.143 1.671 0.00 0.00 N+0 HETATM 59 O UNK 0 -7.345 -1.147 2.583 0.00 0.00 O+0 HETATM 60 C UNK 0 -8.524 -1.729 2.967 0.00 0.00 C+0 HETATM 61 C UNK 0 -8.836 -1.202 4.368 0.00 0.00 C+0 HETATM 62 C UNK 0 -8.014 -1.939 5.400 0.00 0.00 C+0 HETATM 63 O UNK 0 -7.349 -1.076 6.283 0.00 0.00 O+0 HETATM 64 C UNK 0 -7.051 -2.926 4.770 0.00 0.00 C+0 HETATM 65 S UNK 0 -6.228 -3.901 6.061 0.00 0.00 S+0 HETATM 66 C UNK 0 -5.071 -5.078 5.370 0.00 0.00 C+0 HETATM 67 C UNK 0 -7.727 -3.775 3.758 0.00 0.00 C+0 HETATM 68 C UNK 0 -8.340 -5.028 4.355 0.00 0.00 C+0 HETATM 69 O UNK 0 -8.551 -3.087 2.922 0.00 0.00 O+0 HETATM 70 C UNK 0 -6.226 1.844 0.799 0.00 0.00 C+0 HETATM 71 O UNK 0 -6.760 2.960 1.430 0.00 0.00 O+0 HETATM 72 C UNK 0 -4.730 2.213 0.545 0.00 0.00 C+0 HETATM 73 O UNK 0 -4.624 3.479 0.060 0.00 0.00 O+0 HETATM 74 C UNK 0 -4.048 4.372 0.932 0.00 0.00 C+0 HETATM 75 C UNK 0 -2.896 5.169 0.470 0.00 0.00 C+0 HETATM 76 C UNK 0 -2.991 6.547 1.170 0.00 0.00 C+0 HETATM 77 O UNK 0 -1.768 7.136 1.096 0.00 0.00 O+0 HETATM 78 C UNK 0 -1.121 7.269 2.326 0.00 0.00 C+0 HETATM 79 C UNK 0 -4.181 7.331 0.794 0.00 0.00 C+0 HETATM 80 N UNK 0 -4.141 8.195 -0.307 0.00 0.00 N+0 HETATM 81 C UNK 0 -3.269 9.285 -0.399 0.00 0.00 C+0 HETATM 82 C UNK 0 -3.356 10.282 0.756 0.00 0.00 C+0 HETATM 83 C UNK 0 -1.889 9.090 -0.929 0.00 0.00 C+0 HETATM 84 C UNK 0 -5.329 6.296 0.594 0.00 0.00 C+0 HETATM 85 O UNK 0 -5.089 5.227 1.392 0.00 0.00 O+0 HETATM 86 O UNK 0 4.087 -2.483 -0.330 0.00 0.00 O+0 HETATM 87 C UNK 0 4.526 -3.801 -0.502 0.00 0.00 C+0 HETATM 88 C UNK 0 4.670 -4.428 0.856 0.00 0.00 C+0 HETATM 89 C UNK 0 5.897 -3.727 -1.141 0.00 0.00 C+0 HETATM 90 O UNK 0 6.921 -4.250 -0.381 0.00 0.00 O+0 HETATM 91 H UNK 0 11.319 -3.596 -7.180 0.00 0.00 H+0 HETATM 92 H UNK 0 9.696 -3.881 -7.938 0.00 0.00 H+0 HETATM 93 H UNK 0 7.806 -1.611 -7.607 0.00 0.00 H+0 HETATM 94 H UNK 0 7.659 -0.850 -5.915 0.00 0.00 H+0 HETATM 95 H UNK 0 6.478 -2.039 -6.526 0.00 0.00 H+0 HETATM 96 H UNK 0 8.720 -1.839 -3.785 0.00 0.00 H+0 HETATM 97 H UNK 0 12.400 -1.225 -3.661 0.00 0.00 H+0 HETATM 98 H UNK 0 15.763 -0.435 -2.681 0.00 0.00 H+0 HETATM 99 H UNK 0 14.517 0.363 -3.772 0.00 0.00 H+0 HETATM 100 H UNK 0 14.402 -1.362 -3.349 0.00 0.00 H+0 HETATM 101 H UNK 0 11.838 0.003 2.368 0.00 0.00 H+0 HETATM 102 H UNK 0 10.954 1.244 1.474 0.00 0.00 H+0 HETATM 103 H UNK 0 12.532 1.701 2.115 0.00 0.00 H+0 HETATM 104 H UNK 0 9.948 -0.180 0.425 0.00 0.00 H+0 HETATM 105 H UNK 0 6.044 -1.739 -0.590 0.00 0.00 H+0 HETATM 106 H UNK 0 5.090 -0.723 -2.691 0.00 0.00 H+0 HETATM 107 H UNK 0 4.941 -2.373 -3.340 0.00 0.00 H+0 HETATM 108 H UNK 0 3.093 -2.781 -2.004 0.00 0.00 H+0 HETATM 109 H UNK 0 1.355 -2.082 -1.532 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.579 -0.468 -4.716 0.00 0.00 H+0 HETATM 111 H UNK 0 -4.523 -1.883 -6.259 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.571 -0.159 -6.745 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.029 -0.655 -5.077 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.121 -2.289 1.138 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.654 -2.377 1.227 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.736 -2.031 -0.516 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.083 -8.993 -4.263 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.841 -7.762 -4.592 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.408 -7.833 -5.576 0.00 0.00 H+0 HETATM 120 H UNK 0 1.206 -0.657 1.775 0.00 0.00 H+0 HETATM 121 H UNK 0 2.387 4.004 0.078 0.00 0.00 H+0 HETATM 122 H UNK 0 0.411 5.134 -0.848 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.550 1.234 -2.210 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.366 1.331 -1.445 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.474 -1.339 1.343 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.020 0.093 1.977 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.370 0.464 3.209 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.844 -1.184 2.895 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.049 0.940 2.703 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.202 0.524 2.042 0.00 0.00 H+0 HETATM 131 H UNK 0 -9.335 -1.321 2.334 0.00 0.00 H+0 HETATM 132 H UNK 0 -9.918 -1.269 4.609 0.00 0.00 H+0 HETATM 133 H UNK 0 -8.547 -0.139 4.416 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.723 -2.543 6.011 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.424 -1.460 6.413 0.00 0.00 H+0 HETATM 136 H UNK 0 -6.258 -2.328 4.252 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.126 -4.601 5.004 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.572 -5.636 4.558 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.832 -5.839 6.150 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.885 -4.177 3.098 0.00 0.00 H+0 HETATM 141 H UNK 0 -9.430 -4.844 4.503 0.00 0.00 H+0 HETATM 142 H UNK 0 -7.824 -5.359 5.272 0.00 0.00 H+0 HETATM 143 H UNK 0 -8.282 -5.903 3.644 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.758 1.706 -0.159 0.00 0.00 H+0 HETATM 145 H UNK 0 -7.626 2.758 1.846 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.280 2.098 1.559 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.753 3.839 1.885 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.810 5.370 -0.587 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.959 4.744 0.946 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.158 6.293 2.295 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.698 7.867 3.053 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.214 7.907 2.102 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.837 6.319 2.761 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.499 7.897 1.721 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.152 7.662 -1.205 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.765 9.941 -1.255 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.716 11.149 0.441 0.00 0.00 H+0 HETATM 158 H UNK 0 -4.385 10.629 0.818 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.934 9.880 1.690 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.761 8.096 -1.400 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.093 9.358 -0.199 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.678 9.802 -1.802 0.00 0.00 H+0 HETATM 163 H UNK 0 -6.249 6.812 0.888 0.00 0.00 H+0 HETATM 164 H UNK 0 -5.338 5.956 -0.462 0.00 0.00 H+0 HETATM 165 H UNK 0 3.863 -4.360 -1.198 0.00 0.00 H+0 HETATM 166 H UNK 0 3.820 -5.144 1.039 0.00 0.00 H+0 HETATM 167 H UNK 0 4.731 -3.669 1.669 0.00 0.00 H+0 HETATM 168 H UNK 0 5.643 -5.004 0.946 0.00 0.00 H+0 HETATM 169 H UNK 0 5.851 -4.329 -2.075 0.00 0.00 H+0 HETATM 170 H UNK 0 7.304 -3.656 0.289 0.00 0.00 H+0 CONECT 1 2 91 92 CONECT 2 1 3 5 CONECT 3 2 4 CONECT 4 3 93 94 95 CONECT 5 2 6 7 CONECT 6 5 CONECT 7 5 8 96 CONECT 8 7 9 17 CONECT 9 8 10 97 CONECT 10 9 11 13 CONECT 11 10 12 CONECT 12 11 98 99 100 CONECT 13 10 14 16 CONECT 14 13 15 CONECT 15 14 101 102 103 CONECT 16 13 17 104 CONECT 17 16 18 8 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 22 89 105 CONECT 22 21 23 106 107 CONECT 23 22 24 86 108 CONECT 24 23 25 CONECT 25 24 26 43 109 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 34 CONECT 29 28 30 110 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 CONECT 33 32 111 112 113 CONECT 34 28 35 51 CONECT 35 34 36 43 CONECT 36 35 37 114 CONECT 37 36 38 115 116 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 117 118 119 CONECT 43 35 44 45 25 CONECT 44 43 120 CONECT 45 43 46 CONECT 46 45 47 CONECT 47 46 48 121 CONECT 48 47 49 122 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 34 123 CONECT 52 51 53 CONECT 53 52 54 72 124 CONECT 54 53 55 CONECT 55 54 56 57 125 CONECT 56 55 126 127 128 CONECT 57 55 58 70 129 CONECT 58 57 59 130 CONECT 59 58 60 CONECT 60 59 61 69 131 CONECT 61 60 62 132 133 CONECT 62 61 63 64 134 CONECT 63 62 135 CONECT 64 62 65 67 136 CONECT 65 64 66 CONECT 66 65 137 138 139 CONECT 67 64 68 69 140 CONECT 68 67 141 142 143 CONECT 69 67 60 CONECT 70 57 71 72 144 CONECT 71 70 145 CONECT 72 70 73 53 146 CONECT 73 72 74 CONECT 74 73 75 85 147 CONECT 75 74 76 148 149 CONECT 76 75 77 79 150 CONECT 77 76 78 CONECT 78 77 151 152 153 CONECT 79 76 80 84 154 CONECT 80 79 81 155 CONECT 81 80 82 83 156 CONECT 82 81 157 158 159 CONECT 83 81 160 161 162 CONECT 84 79 85 163 164 CONECT 85 84 74 CONECT 86 23 87 CONECT 87 86 88 89 165 CONECT 88 87 166 167 168 CONECT 89 87 90 21 169 CONECT 90 89 170 CONECT 91 1 CONECT 92 1 CONECT 93 4 CONECT 94 4 CONECT 95 4 CONECT 96 7 CONECT 97 9 CONECT 98 12 CONECT 99 12 CONECT 100 12 CONECT 101 15 CONECT 102 15 CONECT 103 15 CONECT 104 16 CONECT 105 21 CONECT 106 22 CONECT 107 22 CONECT 108 23 CONECT 109 25 CONECT 110 29 CONECT 111 33 CONECT 112 33 CONECT 113 33 CONECT 114 36 CONECT 115 37 CONECT 116 37 CONECT 117 42 CONECT 118 42 CONECT 119 42 CONECT 120 44 CONECT 121 47 CONECT 122 48 CONECT 123 51 CONECT 124 53 CONECT 125 55 CONECT 126 56 CONECT 127 56 CONECT 128 56 CONECT 129 57 CONECT 130 58 CONECT 131 60 CONECT 132 61 CONECT 133 61 CONECT 134 62 CONECT 135 63 CONECT 136 64 CONECT 137 66 CONECT 138 66 CONECT 139 66 CONECT 140 67 CONECT 141 68 CONECT 142 68 CONECT 143 68 CONECT 144 70 CONECT 145 71 CONECT 146 72 CONECT 147 74 CONECT 148 75 CONECT 149 75 CONECT 150 76 CONECT 151 78 CONECT 152 78 CONECT 153 78 CONECT 154 79 CONECT 155 80 CONECT 156 81 CONECT 157 82 CONECT 158 82 CONECT 159 82 CONECT 160 83 CONECT 161 83 CONECT 162 83 CONECT 163 84 CONECT 164 84 CONECT 165 87 CONECT 166 88 CONECT 167 88 CONECT 168 88 CONECT 169 89 CONECT 170 90 MASTER 0 0 0 0 0 0 0 0 170 0 352 0 END SMILES for NP0022674 (Esperamicin P)[H]O[C@@]1([H])C([H])([H])[C@@]([H])(ON([H])[C@@]2([H])[C@@]([H])(O[C@]([H])(O[C@@]3([H])C#C\C([H])=C([H])/C#C[C@@]4(O[H])\C(=C(/[H])C([H])([H])SSSSC([H])([H])[H])C3=C(N([H])C(=O)OC([H])([H])[H])C(=O)[C@@]4([H])O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(OC(=O)C4=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C4N([H])C(=O)C(OC([H])([H])[H])=C([H])[H])C3([H])[H])[C@@]([H])(O[C@]3([H])OC([H])([H])[C@]([H])(N([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C3([H])[H])[C@]2([H])O[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@]1([H])SC([H])([H])[H] INCHI for NP0022674 (Esperamicin P)InChI=1S/C59H80N4O22S5/c1-28(2)60-36-27-77-43(25-39(36)73-8)83-52-50(66)47(63-85-45-24-37(64)53(86-12)31(5)79-45)29(3)80-57(52)82-38-18-16-14-15-17-20-59(71)34(19-21-88-90-89-87-13)46(38)48(62-58(70)76-11)51(67)54(59)84-44-26-42(49(65)30(4)78-44)81-56(69)33-22-40(74-9)41(75-10)23-35(33)61-55(68)32(6)72-7/h14-15,19,22-23,28-31,36-39,42-45,47,49-50,52-54,57,60,63-66,71H,6,21,24-27H2,1-5,7-13H3,(H,61,68)(H,62,70)/b15-14-,34-19+/t29-,30+,31+,36-,37-,38-,39+,42-,43-,44-,45+,47-,49-,50+,52-,53-,54+,57+,59+/m0/s1 3D Structure for NP0022674 (Esperamicin P) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C59H80N4O22S5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1357.6000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1356.38678 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,3S,4S,6S)-3-hydroxy-6-{[(2S,5Z,9R,10S,13E)-9-hydroxy-2-{[(2S,3S,4R,5R,6S)-4-hydroxy-5-({[(2R,4S,5R,6R)-4-hydroxy-6-methyl-5-(methylsulfanyl)oxan-2-yl]oxy}amino)-3-{[(2S,4R,5S)-4-methoxy-5-[(propan-2-yl)amino]oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-12-[(methoxycarbonyl)amino]-13-{2-[(methyldisulfanyl)disulfanyl]ethylidene}-11-oxobicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-10-yl]oxy}-2-methyloxan-4-yl 4,5-dimethoxy-2-(2-methoxyprop-2-enamido)benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,3S,4S,6S)-3-hydroxy-6-{[(2S,5Z,9R,10S,13E)-9-hydroxy-2-{[(2S,3S,4R,5R,6S)-4-hydroxy-5-({[(2R,4S,5R,6R)-4-hydroxy-6-methyl-5-(methylsulfanyl)oxan-2-yl]oxy}amino)-3-{[(2S,4R,5S)-5-(isopropylamino)-4-methoxyoxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-12-[(methoxycarbonyl)amino]-13-{2-[(methyldisulfanyl)disulfanyl]ethylidene}-11-oxobicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-10-yl]oxy}-2-methyloxan-4-yl 4,5-dimethoxy-2-(2-methoxyprop-2-enamido)benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC1CC(OC2C(O[C@H]3C#C\C=C/C#C[C@]4(O)C(OC5CC(OC(=O)C6=CC(OC)=C(OC)C=C6NC(=O)C(=C)OC)C(O)C(C)O5)C(=O)C(NC(=O)OC)=C3\C4=C/CSSSSC)OC(C)C(NOC3CC(O)C(SC)C(C)O3)C2O)OCC1NC(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C59H80N4O22S5/c1-28(2)60-36-27-77-43(25-39(36)73-8)83-52-50(66)47(63-85-45-24-37(64)53(86-12)31(5)79-45)29(3)80-57(52)82-38-18-16-14-15-17-20-59(71)34(19-21-88-90-89-87-13)46(38)48(62-58(70)76-11)51(67)54(59)84-44-26-42(49(65)30(4)78-44)81-56(69)33-22-40(74-9)41(75-10)23-35(33)61-55(68)32(6)72-7/h14-15,19,22-23,28-31,36-39,42-45,47,49-50,52-54,57,60,63-66,71H,6,21,24-27H2,1-5,7-13H3,(H,61,68)(H,62,70)/b15-14-,34-19+/t29?,30?,31?,36?,37?,38-,39?,42?,43?,44?,45?,47?,49?,50?,52?,53?,54?,57?,59+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DKKLHNXVRAMXCI-VHMVMZDYSA-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 | NPA004059 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139584215 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|