Showing NP-Card for Tallysomycin B (NP0021770)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:02:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:37:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021770 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Tallysomycin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Tallysomycin B is found in Actinomycetes No. E465-94, bacterium and Streptoalloteichus hindustanus. Based on a literature review very few articles have been published on 2-[2-(2-{[2-({4-[(2-{[(2-{1-[2-amino-2-(C-hydroxycarbonimidoyl)ethyl]-4-oxoazetidin-2-yl}-6-imino-5-methyl-1,6-dihydropyrimidin-4-yl)(hydroxy)methylidene]amino}-3-[(3-{[3,5-dihydroxy-4-(C-hydroxycarbonimidoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene)amino]-1,3-dihydroxypentylidene}amino)-1,3-dihydroxybutylidene]amino}-2-[(5-amino-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-1-hydroxyethyl)-1,3-thiazol-4-yl]-N-{3-[(4-aminobutyl)amino]propyl}-1,3-thiazole-4-carboximidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021770 (Tallysomycin B)
Mrv1652307042108013D
208214 0 0 0 0 999 V2000
3.5029 -4.8529 2.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6513 -5.8785 2.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4060 -7.0533 2.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9388 -7.3119 4.0436 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6291 -7.9772 2.1498 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1250 -7.7503 0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2640 -8.8645 0.3329 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1238 -8.5403 0.7593 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2425 -9.3426 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5201 -9.0477 0.9482 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2242 -10.2468 -0.4920 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8301 -10.0726 0.7066 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5193 -11.3471 0.3074 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9228 -11.6817 -1.1278 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2970 -10.8060 -2.0721 N 0 0 1 0 0 0 0 0 0 0 0 0
2.3972 -11.7103 -1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0743 -10.9513 -2.1847 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0338 -12.4191 -0.4096 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3584 -6.6303 0.2923 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1313 -5.6321 0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3755 -4.4213 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3030 -3.6564 0.5447 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6667 -4.0289 -1.0763 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9430 -2.7800 -1.7608 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1056 -1.6947 -1.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3344 -2.0412 -0.1724 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1798 -0.3327 -1.4568 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3531 0.6047 -0.7945 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6707 1.2487 -1.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9586 1.6746 0.0142 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1073 2.4481 0.5428 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9133 1.2925 1.0894 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2980 2.5732 1.7751 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9725 3.6686 1.2749 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0105 2.5642 2.9878 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3631 3.7803 3.7394 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2854 4.0371 4.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2315 3.2749 4.5905 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1854 4.9766 5.7488 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9342 4.9670 6.5383 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4759 6.1933 6.8706 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7522 6.5800 6.4265 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7234 7.6662 5.5486 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3401 8.8550 6.0958 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2592 10.0027 5.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0998 8.8363 7.5701 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2041 10.2242 8.0333 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.0889 8.0444 8.3577 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0986 8.8369 8.9156 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6572 6.8799 7.5965 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9642 7.1533 7.1510 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1289 4.0284 7.7421 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6549 2.8476 7.1040 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2874 3.5186 8.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2057 3.3504 7.1092 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3518 2.8490 7.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4272 2.7167 6.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4004 3.0734 5.1060 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4114 2.8262 4.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4916 3.2956 2.9323 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3506 2.7396 2.1688 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6619 4.3312 2.4376 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8098 4.7688 1.0686 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9002 5.9289 0.7936 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0336 6.5205 -0.5693 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7258 5.7061 -1.6903 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.3276 5.4345 -1.8579 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0142 4.6629 -3.1169 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4898 4.4698 -3.1770 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8595 3.7006 -4.4011 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2983 3.5271 -4.4564 N 0 0 2 0 0 0 0 0 0 0 0 0
-5.4899 2.1832 4.9212 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9529 1.9934 6.5285 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5688 2.5098 8.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0495 2.9567 9.4364 S 0 0 0 0 0 0 0 0 0 0 0 0
4.7205 3.6446 4.3208 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8781 2.5384 5.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7019 3.4372 3.3270 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6274 -2.7886 -3.2266 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2632 -3.0645 -3.4403 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4602 -1.9603 -3.8462 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3346 -1.7157 -2.7365 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9287 -2.9105 -2.3596 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9093 -2.6040 -1.2524 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8956 -1.7167 -1.6654 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6219 -3.6345 -3.4493 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7219 -4.9993 -3.1028 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9332 -3.6010 -4.7983 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9189 -3.8564 -5.7499 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4324 -2.1955 -4.9709 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9280 -2.0131 -6.2382 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6270 -1.0540 -6.9610 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7359 -0.0162 -7.1977 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1350 -0.0111 -8.4275 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0427 0.9343 -8.4961 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6050 0.8929 -9.7708 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1089 0.2892 -9.5756 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7592 -0.3891 -10.7135 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4438 -0.2225 -9.0845 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3522 -0.5350 -10.1074 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6342 0.0528 -10.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5443 -0.2742 -11.1997 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8979 0.8647 -9.2354 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2098 -1.5012 -8.2491 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4890 -2.0551 -8.1603 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5226 -3.6426 -4.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4947 -5.0102 -4.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5056 -5.3982 -4.9561 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1729 -4.2722 -5.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5671 -3.2344 -4.7375 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6664 -5.1530 3.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9846 -3.8715 2.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5018 -4.7928 2.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9639 -7.4325 4.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3333 -7.3828 4.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2872 -8.7167 -0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3135 -7.4828 0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1576 -8.3416 1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8504 -8.0718 1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1046 -9.8263 1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2831 -10.0395 1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4503 -11.7965 0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2321 -12.0552 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5786 -12.7350 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9102 -10.5479 -2.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5689 -11.2550 -2.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3363 -11.3270 -3.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3329 -9.9609 -1.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9294 -4.6596 -1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9612 -2.4702 -1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8439 -0.0258 -2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3081 -0.0005 -0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7197 2.3170 -1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3649 1.1609 -2.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6989 0.8576 -1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4817 2.3828 -0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6065 1.9078 1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3636 0.6946 1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7642 0.7609 0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3123 1.6608 3.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3472 4.6395 3.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9062 5.6461 5.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1879 4.4254 5.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2242 5.7494 5.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6655 9.1052 5.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8578 10.5497 4.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3628 10.7493 6.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3117 9.6342 5.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9677 8.5445 7.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0093 10.4033 8.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6780 10.6056 8.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5455 7.6184 9.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9659 8.4192 8.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6986 5.9792 8.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1915 6.4645 6.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6716 4.3502 8.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3639 2.4810 7.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9652 4.7641 3.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8648 5.1014 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6456 3.9289 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8186 5.6573 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1735 6.7216 1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3327 7.4187 -0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0502 7.0139 -0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2835 4.8386 -1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9137 4.9432 -0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7861 6.4198 -1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2958 5.3021 -4.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5792 3.7322 -3.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9626 5.4918 -3.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9014 4.0013 -2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5493 4.2928 -5.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3231 2.7407 -4.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5241 2.5156 -4.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7621 3.9434 -3.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4412 1.8802 4.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4685 2.0752 9.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0330 4.5852 4.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9813 2.4874 5.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6408 1.5383 4.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3850 2.7458 6.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8580 4.3063 2.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7900 -1.7130 -3.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1900 -1.1034 -3.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1830 -3.6149 -1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4394 -3.5154 -0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4108 -2.1245 -0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4433 -1.3798 -0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6629 -3.2755 -3.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4882 -5.1039 -2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1191 -4.3411 -4.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8042 -3.5474 -5.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3570 -1.5354 -4.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4565 -0.6177 -6.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2529 -1.0320 -8.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7913 0.5779 -7.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7719 1.9811 -8.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5915 0.9281 -9.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1602 1.3687 -9.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3837 -1.1380 -10.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8730 0.5115 -8.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2199 -0.3528 -12.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5423 -0.4361 -10.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5877 -2.1867 -8.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5541 -2.9531 -8.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7679 -5.6435 -3.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0311 -4.2888 -5.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9154 -2.2455 -4.8793 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
3 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
7 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
14 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
6 19 1 0 0 0 0
19 20 2 0 0 0 0
20 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
28 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 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
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
40 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 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
59 72 2 0 0 0 0
72 73 1 0 0 0 0
56 74 2 0 0 0 0
74 75 1 0 0 0 0
36 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
24 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
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
83 86 1 0 0 0 0
86 87 1 0 0 0 0
86 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
94 97 1 0 0 0 0
97 98 1 0 0 0 0
97 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
101103 2 0 0 0 0
99104 1 0 0 0 0
104105 1 0 0 0 0
79106 1 0 0 0 0
106107 2 0 0 0 0
107108 1 0 0 0 0
108109 2 0 0 0 0
109110 1 0 0 0 0
20 2 1 0 0 0 0
50 42 1 0 0 0 0
75 54 1 0 0 0 0
90 81 1 0 0 0 0
104 92 1 0 0 0 0
110106 1 0 0 0 0
73 57 1 0 0 0 0
1111 1 0 0 0 0
1112 1 0 0 0 0
1113 1 0 0 0 0
4114 1 0 0 0 0
4115 1 0 0 0 0
7116 1 6 0 0 0
8117 1 0 0 0 0
8118 1 0 0 0 0
10119 1 0 0 0 0
10120 1 0 0 0 0
12121 1 0 0 0 0
13122 1 0 0 0 0
13123 1 0 0 0 0
14124 1 6 0 0 0
15125 1 0 0 0 0
15126 1 0 0 0 0
17127 1 0 0 0 0
17128 1 0 0 0 0
23129 1 0 0 0 0
24130 1 6 0 0 0
27131 1 0 0 0 0
28132 1 1 0 0 0
29133 1 0 0 0 0
29134 1 0 0 0 0
29135 1 0 0 0 0
30136 1 6 0 0 0
31137 1 0 0 0 0
32138 1 0 0 0 0
32139 1 0 0 0 0
35140 1 0 0 0 0
36141 1 6 0 0 0
39142 1 0 0 0 0
40143 1 6 0 0 0
42144 1 6 0 0 0
44145 1 6 0 0 0
45146 1 0 0 0 0
45147 1 0 0 0 0
45148 1 0 0 0 0
46149 1 6 0 0 0
47150 1 0 0 0 0
47151 1 0 0 0 0
48152 1 1 0 0 0
49153 1 0 0 0 0
50154 1 1 0 0 0
51155 1 0 0 0 0
52156 1 1 0 0 0
53157 1 0 0 0 0
62158 1 0 0 0 0
63159 1 0 0 0 0
63160 1 0 0 0 0
64161 1 0 0 0 0
64162 1 0 0 0 0
65163 1 0 0 0 0
65164 1 0 0 0 0
66165 1 0 0 0 0
67166 1 0 0 0 0
67167 1 0 0 0 0
68168 1 0 0 0 0
68169 1 0 0 0 0
69170 1 0 0 0 0
69171 1 0 0 0 0
70172 1 0 0 0 0
70173 1 0 0 0 0
71174 1 0 0 0 0
71175 1 0 0 0 0
72176 1 0 0 0 0
74177 1 0 0 0 0
76178 1 1 0 0 0
77179 1 0 0 0 0
77180 1 0 0 0 0
77181 1 0 0 0 0
78182 1 0 0 0 0
79183 1 6 0 0 0
81184 1 6 0 0 0
83185 1 1 0 0 0
84186 1 0 0 0 0
84187 1 0 0 0 0
85188 1 0 0 0 0
86189 1 6 0 0 0
87190 1 0 0 0 0
88191 1 1 0 0 0
89192 1 0 0 0 0
90193 1 1 0 0 0
92194 1 1 0 0 0
94195 1 6 0 0 0
95196 1 0 0 0 0
95197 1 0 0 0 0
96198 1 0 0 0 0
97199 1 6 0 0 0
98200 1 0 0 0 0
99201 1 1 0 0 0
102202 1 0 0 0 0
102203 1 0 0 0 0
104204 1 6 0 0 0
105205 1 0 0 0 0
107206 1 0 0 0 0
109207 1 0 0 0 0
110208 1 0 0 0 0
M END
3D MOL for NP0021770 (Tallysomycin B)
RDKit 3D
208214 0 0 0 0 0 0 0 0999 V2000
3.5029 -4.8529 2.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6513 -5.8785 2.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4060 -7.0533 2.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9388 -7.3119 4.0436 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6291 -7.9772 2.1498 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1250 -7.7503 0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2640 -8.8645 0.3329 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1238 -8.5403 0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2425 -9.3426 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5201 -9.0477 0.9482 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2242 -10.2468 -0.4920 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8301 -10.0726 0.7066 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5193 -11.3471 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9228 -11.6817 -1.1278 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2970 -10.8060 -2.0721 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3972 -11.7103 -1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0743 -10.9513 -2.1847 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0338 -12.4191 -0.4096 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3584 -6.6303 0.2923 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1313 -5.6321 0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3755 -4.4213 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3030 -3.6564 0.5447 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6667 -4.0289 -1.0763 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9430 -2.7800 -1.7608 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1056 -1.6947 -1.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3344 -2.0412 -0.1724 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1798 -0.3327 -1.4568 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3531 0.6047 -0.7945 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6707 1.2487 -1.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9586 1.6746 0.0142 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1073 2.4481 0.5428 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9133 1.2925 1.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2980 2.5732 1.7751 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9725 3.6686 1.2749 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0105 2.5642 2.9878 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3631 3.7803 3.7394 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2854 4.0371 4.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2315 3.2749 4.5905 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1854 4.9766 5.7488 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9342 4.9670 6.5383 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4759 6.1933 6.8706 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7522 6.5800 6.4265 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7234 7.6662 5.5486 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3401 8.8550 6.0958 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2592 10.0027 5.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0998 8.8363 7.5701 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2041 10.2242 8.0333 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0889 8.0444 8.3577 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0986 8.8369 8.9156 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6572 6.8799 7.5965 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9642 7.1533 7.1510 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1289 4.0284 7.7421 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6549 2.8476 7.1040 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2874 3.5186 8.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2057 3.3504 7.1092 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3518 2.8490 7.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4272 2.7167 6.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4004 3.0734 5.1060 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4114 2.8262 4.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4916 3.2956 2.9323 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3506 2.7396 2.1688 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6619 4.3312 2.4376 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8098 4.7688 1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9002 5.9289 0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0336 6.5205 -0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7258 5.7061 -1.6903 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3276 5.4345 -1.8579 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0142 4.6629 -3.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4898 4.4698 -3.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8595 3.7006 -4.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2983 3.5271 -4.4564 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4899 2.1832 4.9212 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9529 1.9934 6.5285 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5688 2.5098 8.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0495 2.9567 9.4364 S 0 0 0 0 0 0 0 0 0 0 0 0
4.7205 3.6446 4.3208 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8781 2.5384 5.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7019 3.4372 3.3270 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6274 -2.7886 -3.2266 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2632 -3.0645 -3.4403 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4602 -1.9603 -3.8462 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3346 -1.7157 -2.7365 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9287 -2.9105 -2.3596 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9093 -2.6040 -1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8956 -1.7167 -1.6654 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6219 -3.6345 -3.4493 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7219 -4.9993 -3.1028 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9332 -3.6010 -4.7983 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9189 -3.8564 -5.7499 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4324 -2.1955 -4.9709 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9280 -2.0131 -6.2382 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6270 -1.0540 -6.9610 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7359 -0.0162 -7.1977 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1350 -0.0111 -8.4275 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0427 0.9343 -8.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6050 0.8929 -9.7708 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1089 0.2892 -9.5756 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7592 -0.3891 -10.7135 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4438 -0.2225 -9.0845 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3522 -0.5350 -10.1074 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6342 0.0528 -10.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5443 -0.2742 -11.1997 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8979 0.8647 -9.2354 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2098 -1.5012 -8.2491 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4890 -2.0551 -8.1603 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5226 -3.6426 -4.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4947 -5.0102 -4.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5056 -5.3982 -4.9561 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1729 -4.2722 -5.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5671 -3.2344 -4.7375 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6664 -5.1530 3.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9846 -3.8715 2.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5018 -4.7928 2.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9639 -7.4325 4.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3333 -7.3828 4.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2872 -8.7167 -0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3135 -7.4828 0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1576 -8.3416 1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8504 -8.0718 1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1046 -9.8263 1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2831 -10.0395 1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4503 -11.7965 0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2321 -12.0552 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5786 -12.7350 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9102 -10.5479 -2.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5689 -11.2550 -2.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3363 -11.3270 -3.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3329 -9.9609 -1.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9294 -4.6596 -1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9612 -2.4702 -1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8439 -0.0258 -2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3081 -0.0005 -0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7197 2.3170 -1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3649 1.1609 -2.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6989 0.8576 -1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4817 2.3828 -0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6065 1.9078 1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3636 0.6946 1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7642 0.7609 0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3123 1.6608 3.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3472 4.6395 3.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9062 5.6461 5.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1879 4.4254 5.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2242 5.7494 5.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6655 9.1052 5.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8578 10.5497 4.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3628 10.7493 6.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3117 9.6342 5.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9677 8.5445 7.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0093 10.4033 8.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6780 10.6056 8.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5455 7.6184 9.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9659 8.4192 8.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6986 5.9792 8.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1915 6.4645 6.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6716 4.3502 8.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3639 2.4810 7.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9652 4.7641 3.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8648 5.1014 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6456 3.9289 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8186 5.6573 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1735 6.7216 1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3327 7.4187 -0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0502 7.0139 -0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2835 4.8386 -1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9137 4.9432 -0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7861 6.4198 -1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2958 5.3021 -4.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5792 3.7322 -3.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9626 5.4918 -3.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9014 4.0013 -2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5493 4.2928 -5.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3231 2.7407 -4.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5241 2.5156 -4.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7621 3.9434 -3.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4412 1.8802 4.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4685 2.0752 9.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0330 4.5852 4.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9813 2.4874 5.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6408 1.5383 4.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3850 2.7458 6.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8580 4.3063 2.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7900 -1.7130 -3.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1900 -1.1034 -3.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1830 -3.6149 -1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4394 -3.5154 -0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4108 -2.1245 -0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4433 -1.3798 -0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6629 -3.2755 -3.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4882 -5.1039 -2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1191 -4.3411 -4.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8042 -3.5474 -5.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3570 -1.5354 -4.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4565 -0.6177 -6.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2529 -1.0320 -8.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7913 0.5779 -7.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7719 1.9811 -8.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5915 0.9281 -9.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1602 1.3687 -9.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3837 -1.1380 -10.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8730 0.5115 -8.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2199 -0.3528 -12.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5423 -0.4361 -10.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5877 -2.1867 -8.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5541 -2.9531 -8.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7679 -5.6435 -3.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0311 -4.2888 -5.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9154 -2.2455 -4.8793 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
3 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 2 0
7 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
16 18 2 0
6 19 1 0
19 20 2 0
20 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
28 30 1 0
30 31 1 0
30 32 1 0
32 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 2 0
37 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
44 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
40 52 1 0
52 53 1 0
52 54 1 0
54 55 2 0
55 56 1 0
56 57 1 0
57 58 2 0
58 59 1 0
59 60 1 0
60 61 2 0
60 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
59 72 2 0
72 73 1 0
56 74 2 0
74 75 1 0
36 76 1 0
76 77 1 0
76 78 1 0
24 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
83 86 1 0
86 87 1 0
86 88 1 0
88 89 1 0
88 90 1 0
90 91 1 0
91 92 1 0
92 93 1 0
93 94 1 0
94 95 1 0
95 96 1 0
94 97 1 0
97 98 1 0
97 99 1 0
99100 1 0
100101 1 0
101102 1 0
101103 2 0
99104 1 0
104105 1 0
79106 1 0
106107 2 0
107108 1 0
108109 2 0
109110 1 0
20 2 1 0
50 42 1 0
75 54 1 0
90 81 1 0
104 92 1 0
110106 1 0
73 57 1 0
1111 1 0
1112 1 0
1113 1 0
4114 1 0
4115 1 0
7116 1 6
8117 1 0
8118 1 0
10119 1 0
10120 1 0
12121 1 0
13122 1 0
13123 1 0
14124 1 6
15125 1 0
15126 1 0
17127 1 0
17128 1 0
23129 1 0
24130 1 6
27131 1 0
28132 1 1
29133 1 0
29134 1 0
29135 1 0
30136 1 6
31137 1 0
32138 1 0
32139 1 0
35140 1 0
36141 1 6
39142 1 0
40143 1 6
42144 1 6
44145 1 6
45146 1 0
45147 1 0
45148 1 0
46149 1 6
47150 1 0
47151 1 0
48152 1 1
49153 1 0
50154 1 1
51155 1 0
52156 1 1
53157 1 0
62158 1 0
63159 1 0
63160 1 0
64161 1 0
64162 1 0
65163 1 0
65164 1 0
66165 1 0
67166 1 0
67167 1 0
68168 1 0
68169 1 0
69170 1 0
69171 1 0
70172 1 0
70173 1 0
71174 1 0
71175 1 0
72176 1 0
74177 1 0
76178 1 1
77179 1 0
77180 1 0
77181 1 0
78182 1 0
79183 1 6
81184 1 6
83185 1 1
84186 1 0
84187 1 0
85188 1 0
86189 1 6
87190 1 0
88191 1 1
89192 1 0
90193 1 1
92194 1 1
94195 1 6
95196 1 0
95197 1 0
96198 1 0
97199 1 6
98200 1 0
99201 1 1
102202 1 0
102203 1 0
104204 1 6
105205 1 0
107206 1 0
109207 1 0
110208 1 0
M END
3D SDF for NP0021770 (Tallysomycin B)
Mrv1652307042108013D
208214 0 0 0 0 999 V2000
3.5029 -4.8529 2.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6513 -5.8785 2.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4060 -7.0533 2.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9388 -7.3119 4.0436 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6291 -7.9772 2.1498 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1250 -7.7503 0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2640 -8.8645 0.3329 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1238 -8.5403 0.7593 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2425 -9.3426 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5201 -9.0477 0.9482 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2242 -10.2468 -0.4920 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8301 -10.0726 0.7066 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5193 -11.3471 0.3074 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9228 -11.6817 -1.1278 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2970 -10.8060 -2.0721 N 0 0 1 0 0 0 0 0 0 0 0 0
2.3972 -11.7103 -1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0743 -10.9513 -2.1847 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0338 -12.4191 -0.4096 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3584 -6.6303 0.2923 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1313 -5.6321 0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3755 -4.4213 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3030 -3.6564 0.5447 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6667 -4.0289 -1.0763 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9430 -2.7800 -1.7608 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1056 -1.6947 -1.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3344 -2.0412 -0.1724 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1798 -0.3327 -1.4568 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3531 0.6047 -0.7945 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6707 1.2487 -1.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9586 1.6746 0.0142 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1073 2.4481 0.5428 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9133 1.2925 1.0894 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2980 2.5732 1.7751 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9725 3.6686 1.2749 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0105 2.5642 2.9878 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3631 3.7803 3.7394 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2854 4.0371 4.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2315 3.2749 4.5905 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1854 4.9766 5.7488 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9342 4.9670 6.5383 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4759 6.1933 6.8706 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7522 6.5800 6.4265 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7234 7.6662 5.5486 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3401 8.8550 6.0958 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2592 10.0027 5.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0998 8.8363 7.5701 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2041 10.2242 8.0333 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.0889 8.0444 8.3577 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0986 8.8369 8.9156 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6572 6.8799 7.5965 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9642 7.1533 7.1510 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1289 4.0284 7.7421 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6549 2.8476 7.1040 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2874 3.5186 8.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2057 3.3504 7.1092 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3518 2.8490 7.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4272 2.7167 6.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4004 3.0734 5.1060 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4114 2.8262 4.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4916 3.2956 2.9323 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3506 2.7396 2.1688 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6619 4.3312 2.4376 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8098 4.7688 1.0686 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9002 5.9289 0.7936 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0336 6.5205 -0.5693 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7258 5.7061 -1.6903 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.3276 5.4345 -1.8579 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0142 4.6629 -3.1169 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4898 4.4698 -3.1770 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8595 3.7006 -4.4011 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2983 3.5271 -4.4564 N 0 0 2 0 0 0 0 0 0 0 0 0
-5.4899 2.1832 4.9212 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9529 1.9934 6.5285 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5688 2.5098 8.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0495 2.9567 9.4364 S 0 0 0 0 0 0 0 0 0 0 0 0
4.7205 3.6446 4.3208 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8781 2.5384 5.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7019 3.4372 3.3270 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6274 -2.7886 -3.2266 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2632 -3.0645 -3.4403 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4602 -1.9603 -3.8462 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3346 -1.7157 -2.7365 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9287 -2.9105 -2.3596 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9093 -2.6040 -1.2524 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8956 -1.7167 -1.6654 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6219 -3.6345 -3.4493 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7219 -4.9993 -3.1028 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9332 -3.6010 -4.7983 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9189 -3.8564 -5.7499 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4324 -2.1955 -4.9709 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9280 -2.0131 -6.2382 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6270 -1.0540 -6.9610 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7359 -0.0162 -7.1977 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1350 -0.0111 -8.4275 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0427 0.9343 -8.4961 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6050 0.8929 -9.7708 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1089 0.2892 -9.5756 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7592 -0.3891 -10.7135 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4438 -0.2225 -9.0845 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3522 -0.5350 -10.1074 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6342 0.0528 -10.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5443 -0.2742 -11.1997 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8979 0.8647 -9.2354 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2098 -1.5012 -8.2491 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4890 -2.0551 -8.1603 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5226 -3.6426 -4.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4947 -5.0102 -4.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5056 -5.3982 -4.9561 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1729 -4.2722 -5.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5671 -3.2344 -4.7375 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6664 -5.1530 3.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9846 -3.8715 2.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5018 -4.7928 2.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9639 -7.4325 4.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3333 -7.3828 4.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2872 -8.7167 -0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3135 -7.4828 0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1576 -8.3416 1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8504 -8.0718 1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1046 -9.8263 1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2831 -10.0395 1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4503 -11.7965 0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2321 -12.0552 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5786 -12.7350 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9102 -10.5479 -2.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5689 -11.2550 -2.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3363 -11.3270 -3.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3329 -9.9609 -1.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9294 -4.6596 -1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9612 -2.4702 -1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8439 -0.0258 -2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3081 -0.0005 -0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7197 2.3170 -1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3649 1.1609 -2.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6989 0.8576 -1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4817 2.3828 -0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6065 1.9078 1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3636 0.6946 1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7642 0.7609 0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3123 1.6608 3.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3472 4.6395 3.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9062 5.6461 5.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1879 4.4254 5.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2242 5.7494 5.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6655 9.1052 5.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8578 10.5497 4.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3628 10.7493 6.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3117 9.6342 5.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9677 8.5445 7.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0093 10.4033 8.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6780 10.6056 8.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5455 7.6184 9.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9659 8.4192 8.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6986 5.9792 8.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1915 6.4645 6.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6716 4.3502 8.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3639 2.4810 7.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9652 4.7641 3.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8648 5.1014 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6456 3.9289 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8186 5.6573 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1735 6.7216 1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3327 7.4187 -0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0502 7.0139 -0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2835 4.8386 -1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9137 4.9432 -0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7861 6.4198 -1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2958 5.3021 -4.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5792 3.7322 -3.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9626 5.4918 -3.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9014 4.0013 -2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5493 4.2928 -5.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3231 2.7407 -4.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5241 2.5156 -4.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7621 3.9434 -3.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4412 1.8802 4.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4685 2.0752 9.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0330 4.5852 4.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9813 2.4874 5.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6408 1.5383 4.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3850 2.7458 6.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8580 4.3063 2.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7900 -1.7130 -3.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1900 -1.1034 -3.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1830 -3.6149 -1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4394 -3.5154 -0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4108 -2.1245 -0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4433 -1.3798 -0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6629 -3.2755 -3.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4882 -5.1039 -2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1191 -4.3411 -4.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8042 -3.5474 -5.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3570 -1.5354 -4.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4565 -0.6177 -6.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2529 -1.0320 -8.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7913 0.5779 -7.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7719 1.9811 -8.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5915 0.9281 -9.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1602 1.3687 -9.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3837 -1.1380 -10.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8730 0.5115 -8.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2199 -0.3528 -12.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5423 -0.4361 -10.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5877 -2.1867 -8.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5541 -2.9531 -8.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7679 -5.6435 -3.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0311 -4.2888 -5.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9154 -2.2455 -4.8793 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
3 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
7 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
14 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
6 19 1 0 0 0 0
19 20 2 0 0 0 0
20 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
28 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 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
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
40 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 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
59 72 2 0 0 0 0
72 73 1 0 0 0 0
56 74 2 0 0 0 0
74 75 1 0 0 0 0
36 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
24 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
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
83 86 1 0 0 0 0
86 87 1 0 0 0 0
86 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
94 97 1 0 0 0 0
97 98 1 0 0 0 0
97 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
101103 2 0 0 0 0
99104 1 0 0 0 0
104105 1 0 0 0 0
79106 1 0 0 0 0
106107 2 0 0 0 0
107108 1 0 0 0 0
108109 2 0 0 0 0
109110 1 0 0 0 0
20 2 1 0 0 0 0
50 42 1 0 0 0 0
75 54 1 0 0 0 0
90 81 1 0 0 0 0
104 92 1 0 0 0 0
110106 1 0 0 0 0
73 57 1 0 0 0 0
1111 1 0 0 0 0
1112 1 0 0 0 0
1113 1 0 0 0 0
4114 1 0 0 0 0
4115 1 0 0 0 0
7116 1 6 0 0 0
8117 1 0 0 0 0
8118 1 0 0 0 0
10119 1 0 0 0 0
10120 1 0 0 0 0
12121 1 0 0 0 0
13122 1 0 0 0 0
13123 1 0 0 0 0
14124 1 6 0 0 0
15125 1 0 0 0 0
15126 1 0 0 0 0
17127 1 0 0 0 0
17128 1 0 0 0 0
23129 1 0 0 0 0
24130 1 6 0 0 0
27131 1 0 0 0 0
28132 1 1 0 0 0
29133 1 0 0 0 0
29134 1 0 0 0 0
29135 1 0 0 0 0
30136 1 6 0 0 0
31137 1 0 0 0 0
32138 1 0 0 0 0
32139 1 0 0 0 0
35140 1 0 0 0 0
36141 1 6 0 0 0
39142 1 0 0 0 0
40143 1 6 0 0 0
42144 1 6 0 0 0
44145 1 6 0 0 0
45146 1 0 0 0 0
45147 1 0 0 0 0
45148 1 0 0 0 0
46149 1 6 0 0 0
47150 1 0 0 0 0
47151 1 0 0 0 0
48152 1 1 0 0 0
49153 1 0 0 0 0
50154 1 1 0 0 0
51155 1 0 0 0 0
52156 1 1 0 0 0
53157 1 0 0 0 0
62158 1 0 0 0 0
63159 1 0 0 0 0
63160 1 0 0 0 0
64161 1 0 0 0 0
64162 1 0 0 0 0
65163 1 0 0 0 0
65164 1 0 0 0 0
66165 1 0 0 0 0
67166 1 0 0 0 0
67167 1 0 0 0 0
68168 1 0 0 0 0
68169 1 0 0 0 0
69170 1 0 0 0 0
69171 1 0 0 0 0
70172 1 0 0 0 0
70173 1 0 0 0 0
71174 1 0 0 0 0
71175 1 0 0 0 0
72176 1 0 0 0 0
74177 1 0 0 0 0
76178 1 1 0 0 0
77179 1 0 0 0 0
77180 1 0 0 0 0
77181 1 0 0 0 0
78182 1 0 0 0 0
79183 1 6 0 0 0
81184 1 6 0 0 0
83185 1 1 0 0 0
84186 1 0 0 0 0
84187 1 0 0 0 0
85188 1 0 0 0 0
86189 1 6 0 0 0
87190 1 0 0 0 0
88191 1 1 0 0 0
89192 1 0 0 0 0
90193 1 1 0 0 0
92194 1 1 0 0 0
94195 1 6 0 0 0
95196 1 0 0 0 0
95197 1 0 0 0 0
96198 1 0 0 0 0
97199 1 6 0 0 0
98200 1 0 0 0 0
99201 1 1 0 0 0
102202 1 0 0 0 0
102203 1 0 0 0 0
104204 1 6 0 0 0
105205 1 0 0 0 0
107206 1 0 0 0 0
109207 1 0 0 0 0
110208 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021770
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@]([H])(C2=C([H])N=C([H])N2[H])[C@]([H])(N([H])C(=O)C2=NC(=NC(N([H])[H])=C2C([H])([H])[H])[C@@]([H])(N([H])C([H])([H])[C@@]([H])(N([H])[H])C(=O)N([H])[H])C([H])([H])C(=O)N([H])[H])C(=O)N([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])C2=NC(=C([H])S2)C2=NC(=C([H])S2)C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])[C@]([H])(O[H])C([H])([H])[H])[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]([H])(OC(=O)N([H])[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C62H98N20O26S2/c1-21-36(79-51(81-49(21)67)26(12-33(65)87)73-14-25(64)50(68)96)53(98)80-38(46(27-15-71-20-74-27)105-61-48(42(92)39(89)31(16-83)104-61)106-60-44(94)47(107-62(69)101)40(90)32(17-84)103-60)55(100)75-22(2)30(86)13-34(88)78-37(23(3)85)54(99)82-56(108-59-43(93)41(91)35(66)24(4)102-59)45(95)58-77-29(19-110-58)57-76-28(18-109-57)52(97)72-11-7-10-70-9-6-5-8-63/h15,18-20,22-26,30-32,35,37-48,56,59-61,70,73,83-86,89-95H,5-14,16-17,63-64,66H2,1-4H3,(H2,65,87)(H2,68,96)(H2,69,101)(H,71,74)(H,72,97)(H,75,100)(H,78,88)(H,80,98)(H,82,99)(H2,67,79,81)/t22-,23-,24+,25-,26+,30+,31+,32-,35-,37-,38+,39+,40-,41-,42-,43-,44+,45+,46-,47-,48+,56-,59+,60-,61+/m1/s1
> <INCHI_KEY>
TVTWUDHTYRPLOS-UHFFFAOYSA-N
> <FORMULA>
C62H95N19O26S2
> <MOLECULAR_WEIGHT>
1586.67
> <EXACT_MASS>
1585.613706603
> <JCHEM_ACCEPTOR_COUNT>
36
> <JCHEM_ATOM_COUNT>
208
> <JCHEM_AVERAGE_POLARIZABILITY>
159.01446342824687
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
26
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-2-[(1S,2S)-2-({6-amino-2-[(1S)-1-{[(2R)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2R,3S)-4-{[(1R,2R)-1-{[(1R,2S)-1-{[(2S,3R,4R,5S,6S)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2-{4-[4-({3-[(4-aminobutyl)amino]propyl}carbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl}-2-hydroxyethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-3-hydroxybutan-2-yl]carbamoyl}-1-(1H-imidazol-5-yl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl carbamate
> <ALOGPS_LOGP>
-1.70
> <JCHEM_LOGP>
-13.169285805097045
> <ALOGPS_LOGS>
-4.04
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
4
> <JCHEM_PKA>
11.971550305367662
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.054124425411187
> <JCHEM_PKA_STRONGEST_BASIC>
10.512551530210336
> <JCHEM_POLAR_SURFACE_AREA>
770.2900000000001
> <JCHEM_REFRACTIVITY>
384.1809999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.48e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-2-[(1S,2S)-2-({6-amino-2-[(1S)-1-{[(2R)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2R,3S)-4-{[(1R,2R)-1-{[(1R,2S)-1-{[(2S,3R,4R,5S,6S)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2-{4-[4-({3-[(4-aminobutyl)amino]propyl}carbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl}-2-hydroxyethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-3-hydroxybutan-2-yl]carbamoyl}-1-(3H-imidazol-4-yl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl carbamate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021770 (Tallysomycin B)
RDKit 3D
208214 0 0 0 0 0 0 0 0999 V2000
3.5029 -4.8529 2.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6513 -5.8785 2.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4060 -7.0533 2.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9388 -7.3119 4.0436 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6291 -7.9772 2.1498 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1250 -7.7503 0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2640 -8.8645 0.3329 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1238 -8.5403 0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2425 -9.3426 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5201 -9.0477 0.9482 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2242 -10.2468 -0.4920 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8301 -10.0726 0.7066 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5193 -11.3471 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9228 -11.6817 -1.1278 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2970 -10.8060 -2.0721 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3972 -11.7103 -1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0743 -10.9513 -2.1847 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0338 -12.4191 -0.4096 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3584 -6.6303 0.2923 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1313 -5.6321 0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3755 -4.4213 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3030 -3.6564 0.5447 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6667 -4.0289 -1.0763 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9430 -2.7800 -1.7608 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1056 -1.6947 -1.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3344 -2.0412 -0.1724 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1798 -0.3327 -1.4568 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3531 0.6047 -0.7945 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6707 1.2487 -1.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9586 1.6746 0.0142 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1073 2.4481 0.5428 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9133 1.2925 1.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2980 2.5732 1.7751 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9725 3.6686 1.2749 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0105 2.5642 2.9878 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3631 3.7803 3.7394 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2854 4.0371 4.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2315 3.2749 4.5905 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1854 4.9766 5.7488 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9342 4.9670 6.5383 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4759 6.1933 6.8706 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7522 6.5800 6.4265 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7234 7.6662 5.5486 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3401 8.8550 6.0958 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2592 10.0027 5.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0998 8.8363 7.5701 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2041 10.2242 8.0333 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0889 8.0444 8.3577 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0986 8.8369 8.9156 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6572 6.8799 7.5965 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9642 7.1533 7.1510 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1289 4.0284 7.7421 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6549 2.8476 7.1040 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2874 3.5186 8.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2057 3.3504 7.1092 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3518 2.8490 7.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4272 2.7167 6.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4004 3.0734 5.1060 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4114 2.8262 4.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4916 3.2956 2.9323 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3506 2.7396 2.1688 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6619 4.3312 2.4376 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8098 4.7688 1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9002 5.9289 0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0336 6.5205 -0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7258 5.7061 -1.6903 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3276 5.4345 -1.8579 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0142 4.6629 -3.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4898 4.4698 -3.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8595 3.7006 -4.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2983 3.5271 -4.4564 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4899 2.1832 4.9212 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9529 1.9934 6.5285 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5688 2.5098 8.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0495 2.9567 9.4364 S 0 0 0 0 0 0 0 0 0 0 0 0
4.7205 3.6446 4.3208 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8781 2.5384 5.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7019 3.4372 3.3270 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6274 -2.7886 -3.2266 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2632 -3.0645 -3.4403 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4602 -1.9603 -3.8462 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3346 -1.7157 -2.7365 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9287 -2.9105 -2.3596 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9093 -2.6040 -1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8956 -1.7167 -1.6654 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6219 -3.6345 -3.4493 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7219 -4.9993 -3.1028 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9332 -3.6010 -4.7983 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9189 -3.8564 -5.7499 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4324 -2.1955 -4.9709 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9280 -2.0131 -6.2382 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6270 -1.0540 -6.9610 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7359 -0.0162 -7.1977 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1350 -0.0111 -8.4275 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0427 0.9343 -8.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6050 0.8929 -9.7708 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1089 0.2892 -9.5756 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7592 -0.3891 -10.7135 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4438 -0.2225 -9.0845 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3522 -0.5350 -10.1074 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6342 0.0528 -10.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5443 -0.2742 -11.1997 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8979 0.8647 -9.2354 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2098 -1.5012 -8.2491 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4890 -2.0551 -8.1603 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5226 -3.6426 -4.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4947 -5.0102 -4.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5056 -5.3982 -4.9561 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1729 -4.2722 -5.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5671 -3.2344 -4.7375 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6664 -5.1530 3.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9846 -3.8715 2.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5018 -4.7928 2.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9639 -7.4325 4.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3333 -7.3828 4.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2872 -8.7167 -0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3135 -7.4828 0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1576 -8.3416 1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8504 -8.0718 1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1046 -9.8263 1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2831 -10.0395 1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4503 -11.7965 0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2321 -12.0552 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5786 -12.7350 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9102 -10.5479 -2.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5689 -11.2550 -2.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3363 -11.3270 -3.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3329 -9.9609 -1.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9294 -4.6596 -1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9612 -2.4702 -1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8439 -0.0258 -2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3081 -0.0005 -0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7197 2.3170 -1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3649 1.1609 -2.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6989 0.8576 -1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4817 2.3828 -0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6065 1.9078 1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3636 0.6946 1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7642 0.7609 0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3123 1.6608 3.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3472 4.6395 3.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9062 5.6461 5.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1879 4.4254 5.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2242 5.7494 5.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6655 9.1052 5.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8578 10.5497 4.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3628 10.7493 6.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3117 9.6342 5.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9677 8.5445 7.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0093 10.4033 8.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6780 10.6056 8.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5455 7.6184 9.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9659 8.4192 8.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6986 5.9792 8.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1915 6.4645 6.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6716 4.3502 8.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3639 2.4810 7.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9652 4.7641 3.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8648 5.1014 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6456 3.9289 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8186 5.6573 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1735 6.7216 1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3327 7.4187 -0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0502 7.0139 -0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2835 4.8386 -1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9137 4.9432 -0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7861 6.4198 -1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2958 5.3021 -4.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5792 3.7322 -3.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9626 5.4918 -3.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9014 4.0013 -2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5493 4.2928 -5.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3231 2.7407 -4.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5241 2.5156 -4.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7621 3.9434 -3.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4412 1.8802 4.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4685 2.0752 9.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0330 4.5852 4.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9813 2.4874 5.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6408 1.5383 4.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3850 2.7458 6.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8580 4.3063 2.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7900 -1.7130 -3.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1900 -1.1034 -3.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1830 -3.6149 -1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4394 -3.5154 -0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4108 -2.1245 -0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4433 -1.3798 -0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6629 -3.2755 -3.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4882 -5.1039 -2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1191 -4.3411 -4.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8042 -3.5474 -5.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3570 -1.5354 -4.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4565 -0.6177 -6.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2529 -1.0320 -8.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7913 0.5779 -7.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7719 1.9811 -8.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5915 0.9281 -9.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1602 1.3687 -9.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3837 -1.1380 -10.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8730 0.5115 -8.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2199 -0.3528 -12.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5423 -0.4361 -10.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5877 -2.1867 -8.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5541 -2.9531 -8.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7679 -5.6435 -3.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0311 -4.2888 -5.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9154 -2.2455 -4.8793 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
3 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 2 0
7 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
16 18 2 0
6 19 1 0
19 20 2 0
20 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
28 30 1 0
30 31 1 0
30 32 1 0
32 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 2 0
37 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
44 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
40 52 1 0
52 53 1 0
52 54 1 0
54 55 2 0
55 56 1 0
56 57 1 0
57 58 2 0
58 59 1 0
59 60 1 0
60 61 2 0
60 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
59 72 2 0
72 73 1 0
56 74 2 0
74 75 1 0
36 76 1 0
76 77 1 0
76 78 1 0
24 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
83 86 1 0
86 87 1 0
86 88 1 0
88 89 1 0
88 90 1 0
90 91 1 0
91 92 1 0
92 93 1 0
93 94 1 0
94 95 1 0
95 96 1 0
94 97 1 0
97 98 1 0
97 99 1 0
99100 1 0
100101 1 0
101102 1 0
101103 2 0
99104 1 0
104105 1 0
79106 1 0
106107 2 0
107108 1 0
108109 2 0
109110 1 0
20 2 1 0
50 42 1 0
75 54 1 0
90 81 1 0
104 92 1 0
110106 1 0
73 57 1 0
1111 1 0
1112 1 0
1113 1 0
4114 1 0
4115 1 0
7116 1 6
8117 1 0
8118 1 0
10119 1 0
10120 1 0
12121 1 0
13122 1 0
13123 1 0
14124 1 6
15125 1 0
15126 1 0
17127 1 0
17128 1 0
23129 1 0
24130 1 6
27131 1 0
28132 1 1
29133 1 0
29134 1 0
29135 1 0
30136 1 6
31137 1 0
32138 1 0
32139 1 0
35140 1 0
36141 1 6
39142 1 0
40143 1 6
42144 1 6
44145 1 6
45146 1 0
45147 1 0
45148 1 0
46149 1 6
47150 1 0
47151 1 0
48152 1 1
49153 1 0
50154 1 1
51155 1 0
52156 1 1
53157 1 0
62158 1 0
63159 1 0
63160 1 0
64161 1 0
64162 1 0
65163 1 0
65164 1 0
66165 1 0
67166 1 0
67167 1 0
68168 1 0
68169 1 0
69170 1 0
69171 1 0
70172 1 0
70173 1 0
71174 1 0
71175 1 0
72176 1 0
74177 1 0
76178 1 1
77179 1 0
77180 1 0
77181 1 0
78182 1 0
79183 1 6
81184 1 6
83185 1 1
84186 1 0
84187 1 0
85188 1 0
86189 1 6
87190 1 0
88191 1 1
89192 1 0
90193 1 1
92194 1 1
94195 1 6
95196 1 0
95197 1 0
96198 1 0
97199 1 6
98200 1 0
99201 1 1
102202 1 0
102203 1 0
104204 1 6
105205 1 0
107206 1 0
109207 1 0
110208 1 0
M END
PDB for NP0021770 (Tallysomycin 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 3.503 -4.853 2.738 0.00 0.00 C+0 HETATM 2 C UNK 0 2.651 -5.878 2.073 0.00 0.00 C+0 HETATM 3 C UNK 0 2.406 -7.053 2.753 0.00 0.00 C+0 HETATM 4 N UNK 0 2.939 -7.312 4.044 0.00 0.00 N+0 HETATM 5 N UNK 0 1.629 -7.977 2.150 0.00 0.00 N+0 HETATM 6 C UNK 0 1.125 -7.750 0.942 0.00 0.00 C+0 HETATM 7 C UNK 0 0.264 -8.864 0.333 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.124 -8.540 0.759 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.243 -9.343 0.334 0.00 0.00 C+0 HETATM 10 N UNK 0 -3.520 -9.048 0.948 0.00 0.00 N+0 HETATM 11 O UNK 0 -2.224 -10.247 -0.492 0.00 0.00 O+0 HETATM 12 N UNK 0 0.830 -10.073 0.707 0.00 0.00 N+0 HETATM 13 C UNK 0 0.519 -11.347 0.307 0.00 0.00 C+0 HETATM 14 C UNK 0 0.923 -11.682 -1.128 0.00 0.00 C+0 HETATM 15 N UNK 0 0.297 -10.806 -2.072 0.00 0.00 N+0 HETATM 16 C UNK 0 2.397 -11.710 -1.212 0.00 0.00 C+0 HETATM 17 N UNK 0 3.074 -10.951 -2.185 0.00 0.00 N+0 HETATM 18 O UNK 0 3.034 -12.419 -0.410 0.00 0.00 O+0 HETATM 19 N UNK 0 1.358 -6.630 0.292 0.00 0.00 N+0 HETATM 20 C UNK 0 2.131 -5.632 0.816 0.00 0.00 C+0 HETATM 21 C UNK 0 2.376 -4.421 0.085 0.00 0.00 C+0 HETATM 22 O UNK 0 3.303 -3.656 0.545 0.00 0.00 O+0 HETATM 23 N UNK 0 1.667 -4.029 -1.076 0.00 0.00 N+0 HETATM 24 C UNK 0 1.943 -2.780 -1.761 0.00 0.00 C+0 HETATM 25 C UNK 0 1.106 -1.695 -1.083 0.00 0.00 C+0 HETATM 26 O UNK 0 0.334 -2.041 -0.172 0.00 0.00 O+0 HETATM 27 N UNK 0 1.180 -0.333 -1.457 0.00 0.00 N+0 HETATM 28 C UNK 0 0.353 0.605 -0.795 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.671 1.249 -1.725 0.00 0.00 C+0 HETATM 30 C UNK 0 0.959 1.675 0.014 0.00 0.00 C+0 HETATM 31 O UNK 0 -0.107 2.448 0.543 0.00 0.00 O+0 HETATM 32 C UNK 0 1.913 1.293 1.089 0.00 0.00 C+0 HETATM 33 C UNK 0 2.298 2.573 1.775 0.00 0.00 C+0 HETATM 34 O UNK 0 1.972 3.669 1.275 0.00 0.00 O+0 HETATM 35 N UNK 0 3.010 2.564 2.988 0.00 0.00 N+0 HETATM 36 C UNK 0 3.363 3.780 3.739 0.00 0.00 C+0 HETATM 37 C UNK 0 2.285 4.037 4.702 0.00 0.00 C+0 HETATM 38 O UNK 0 1.232 3.275 4.590 0.00 0.00 O+0 HETATM 39 N UNK 0 2.185 4.977 5.749 0.00 0.00 N+0 HETATM 40 C UNK 0 0.934 4.967 6.538 0.00 0.00 C+0 HETATM 41 O UNK 0 0.476 6.193 6.871 0.00 0.00 O+0 HETATM 42 C UNK 0 -0.752 6.580 6.426 0.00 0.00 C+0 HETATM 43 O UNK 0 -0.723 7.666 5.549 0.00 0.00 O+0 HETATM 44 C UNK 0 -0.340 8.855 6.096 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.259 10.003 5.745 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.100 8.836 7.570 0.00 0.00 C+0 HETATM 47 N UNK 0 -0.204 10.224 8.033 0.00 0.00 N+0 HETATM 48 C UNK 0 -1.089 8.044 8.358 0.00 0.00 C+0 HETATM 49 O UNK 0 -2.099 8.837 8.916 0.00 0.00 O+0 HETATM 50 C UNK 0 -1.657 6.880 7.596 0.00 0.00 C+0 HETATM 51 O UNK 0 -2.964 7.153 7.151 0.00 0.00 O+0 HETATM 52 C UNK 0 1.129 4.028 7.742 0.00 0.00 C+0 HETATM 53 O UNK 0 1.655 2.848 7.104 0.00 0.00 O+0 HETATM 54 C UNK 0 -0.287 3.519 8.051 0.00 0.00 C+0 HETATM 55 N UNK 0 -1.206 3.350 7.109 0.00 0.00 N+0 HETATM 56 C UNK 0 -2.352 2.849 7.422 0.00 0.00 C+0 HETATM 57 C UNK 0 -3.427 2.717 6.383 0.00 0.00 C+0 HETATM 58 N UNK 0 -3.400 3.073 5.106 0.00 0.00 N+0 HETATM 59 C UNK 0 -4.411 2.826 4.342 0.00 0.00 C+0 HETATM 60 C UNK 0 -4.492 3.296 2.932 0.00 0.00 C+0 HETATM 61 O UNK 0 -5.351 2.740 2.169 0.00 0.00 O+0 HETATM 62 N UNK 0 -3.662 4.331 2.438 0.00 0.00 N+0 HETATM 63 C UNK 0 -3.810 4.769 1.069 0.00 0.00 C+0 HETATM 64 C UNK 0 -2.900 5.929 0.794 0.00 0.00 C+0 HETATM 65 C UNK 0 -3.034 6.521 -0.569 0.00 0.00 C+0 HETATM 66 N UNK 0 -2.726 5.706 -1.690 0.00 0.00 N+0 HETATM 67 C UNK 0 -1.328 5.434 -1.858 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.014 4.663 -3.117 0.00 0.00 C+0 HETATM 69 C UNK 0 0.490 4.470 -3.177 0.00 0.00 C+0 HETATM 70 C UNK 0 0.860 3.701 -4.401 0.00 0.00 C+0 HETATM 71 N UNK 0 2.298 3.527 -4.456 0.00 0.00 N+0 HETATM 72 C UNK 0 -5.490 2.183 4.921 0.00 0.00 C+0 HETATM 73 S UNK 0 -4.953 1.993 6.529 0.00 0.00 S+0 HETATM 74 C UNK 0 -2.569 2.510 8.729 0.00 0.00 C+0 HETATM 75 S UNK 0 -1.050 2.957 9.436 0.00 0.00 S+0 HETATM 76 C UNK 0 4.721 3.645 4.321 0.00 0.00 C+0 HETATM 77 C UNK 0 4.878 2.538 5.319 0.00 0.00 C+0 HETATM 78 O UNK 0 5.702 3.437 3.327 0.00 0.00 O+0 HETATM 79 C UNK 0 1.627 -2.789 -3.227 0.00 0.00 C+0 HETATM 80 O UNK 0 0.263 -3.064 -3.440 0.00 0.00 O+0 HETATM 81 C UNK 0 -0.460 -1.960 -3.846 0.00 0.00 C+0 HETATM 82 O UNK 0 -1.335 -1.716 -2.736 0.00 0.00 O+0 HETATM 83 C UNK 0 -1.929 -2.910 -2.360 0.00 0.00 C+0 HETATM 84 C UNK 0 -2.909 -2.604 -1.252 0.00 0.00 C+0 HETATM 85 O UNK 0 -3.896 -1.717 -1.665 0.00 0.00 O+0 HETATM 86 C UNK 0 -2.622 -3.635 -3.449 0.00 0.00 C+0 HETATM 87 O UNK 0 -2.722 -4.999 -3.103 0.00 0.00 O+0 HETATM 88 C UNK 0 -1.933 -3.601 -4.798 0.00 0.00 C+0 HETATM 89 O UNK 0 -2.919 -3.856 -5.750 0.00 0.00 O+0 HETATM 90 C UNK 0 -1.432 -2.196 -4.971 0.00 0.00 C+0 HETATM 91 O UNK 0 -0.928 -2.013 -6.238 0.00 0.00 O+0 HETATM 92 C UNK 0 -1.627 -1.054 -6.961 0.00 0.00 C+0 HETATM 93 O UNK 0 -0.736 -0.016 -7.198 0.00 0.00 O+0 HETATM 94 C UNK 0 -0.135 -0.011 -8.428 0.00 0.00 C+0 HETATM 95 C UNK 0 1.043 0.934 -8.496 0.00 0.00 C+0 HETATM 96 O UNK 0 1.605 0.893 -9.771 0.00 0.00 O+0 HETATM 97 C UNK 0 -1.109 0.289 -9.576 0.00 0.00 C+0 HETATM 98 O UNK 0 -0.759 -0.389 -10.713 0.00 0.00 O+0 HETATM 99 C UNK 0 -2.444 -0.223 -9.085 0.00 0.00 C+0 HETATM 100 O UNK 0 -3.352 -0.535 -10.107 0.00 0.00 O+0 HETATM 101 C UNK 0 -4.634 0.053 -10.157 0.00 0.00 C+0 HETATM 102 N UNK 0 -5.544 -0.274 -11.200 0.00 0.00 N+0 HETATM 103 O UNK 0 -4.898 0.865 -9.235 0.00 0.00 O+0 HETATM 104 C UNK 0 -2.210 -1.501 -8.249 0.00 0.00 C+0 HETATM 105 O UNK 0 -3.489 -2.055 -8.160 0.00 0.00 O+0 HETATM 106 C UNK 0 2.523 -3.643 -4.003 0.00 0.00 C+0 HETATM 107 C UNK 0 2.495 -5.010 -4.151 0.00 0.00 C+0 HETATM 108 N UNK 0 3.506 -5.398 -4.956 0.00 0.00 N+0 HETATM 109 C UNK 0 4.173 -4.272 -5.319 0.00 0.00 C+0 HETATM 110 N UNK 0 3.567 -3.234 -4.737 0.00 0.00 N+0 HETATM 111 H UNK 0 3.666 -5.153 3.818 0.00 0.00 H+0 HETATM 112 H UNK 0 2.985 -3.872 2.822 0.00 0.00 H+0 HETATM 113 H UNK 0 4.502 -4.793 2.276 0.00 0.00 H+0 HETATM 114 H UNK 0 3.964 -7.433 4.154 0.00 0.00 H+0 HETATM 115 H UNK 0 2.333 -7.383 4.877 0.00 0.00 H+0 HETATM 116 H UNK 0 0.287 -8.717 -0.791 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.313 -7.483 0.336 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.158 -8.342 1.885 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.850 -8.072 1.069 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.105 -9.826 1.263 0.00 0.00 H+0 HETATM 121 H UNK 0 1.283 -10.040 1.649 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.450 -11.797 0.516 0.00 0.00 H+0 HETATM 123 H UNK 0 1.232 -12.055 0.908 0.00 0.00 H+0 HETATM 124 H UNK 0 0.579 -12.735 -1.367 0.00 0.00 H+0 HETATM 125 H UNK 0 0.910 -10.548 -2.859 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.569 -11.255 -2.447 0.00 0.00 H+0 HETATM 127 H UNK 0 3.336 -11.327 -3.116 0.00 0.00 H+0 HETATM 128 H UNK 0 3.333 -9.961 -1.990 0.00 0.00 H+0 HETATM 129 H UNK 0 0.929 -4.660 -1.449 0.00 0.00 H+0 HETATM 130 H UNK 0 2.961 -2.470 -1.551 0.00 0.00 H+0 HETATM 131 H UNK 0 1.844 -0.026 -2.217 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.308 -0.001 -0.075 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.720 2.317 -1.463 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.365 1.161 -2.778 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.699 0.858 -1.570 0.00 0.00 H+0 HETATM 136 H UNK 0 1.482 2.383 -0.670 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.607 1.908 1.230 0.00 0.00 H+0 HETATM 138 H UNK 0 1.364 0.695 1.848 0.00 0.00 H+0 HETATM 139 H UNK 0 2.764 0.761 0.672 0.00 0.00 H+0 HETATM 140 H UNK 0 3.312 1.661 3.389 0.00 0.00 H+0 HETATM 141 H UNK 0 3.347 4.640 3.023 0.00 0.00 H+0 HETATM 142 H UNK 0 2.906 5.646 5.985 0.00 0.00 H+0 HETATM 143 H UNK 0 0.188 4.425 5.912 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.224 5.749 5.846 0.00 0.00 H+0 HETATM 145 H UNK 0 0.666 9.105 5.632 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.858 10.550 4.866 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.363 10.749 6.557 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.312 9.634 5.548 0.00 0.00 H+0 HETATM 149 H UNK 0 0.968 8.544 7.792 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.009 10.403 8.636 0.00 0.00 H+0 HETATM 151 H UNK 0 0.678 10.606 8.383 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.546 7.618 9.248 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.966 8.419 8.669 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.699 5.979 8.234 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.192 6.465 6.480 0.00 0.00 H+0 HETATM 156 H UNK 0 1.672 4.350 8.553 0.00 0.00 H+0 HETATM 157 H UNK 0 2.364 2.481 7.715 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.965 4.764 3.054 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.865 5.101 0.879 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.646 3.929 0.347 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.819 5.657 0.914 0.00 0.00 H+0 HETATM 162 H UNK 0 -3.174 6.722 1.550 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.333 7.419 -0.589 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.050 7.014 -0.705 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.284 4.839 -1.702 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.914 4.943 -0.961 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.786 6.420 -1.964 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.296 5.302 -4.005 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.579 3.732 -3.166 0.00 0.00 H+0 HETATM 170 H UNK 0 0.963 5.492 -3.293 0.00 0.00 H+0 HETATM 171 H UNK 0 0.901 4.001 -2.279 0.00 0.00 H+0 HETATM 172 H UNK 0 0.549 4.293 -5.285 0.00 0.00 H+0 HETATM 173 H UNK 0 0.323 2.741 -4.419 0.00 0.00 H+0 HETATM 174 H UNK 0 2.524 2.516 -4.500 0.00 0.00 H+0 HETATM 175 H UNK 0 2.762 3.943 -3.638 0.00 0.00 H+0 HETATM 176 H UNK 0 -6.441 1.880 4.445 0.00 0.00 H+0 HETATM 177 H UNK 0 -3.469 2.075 9.199 0.00 0.00 H+0 HETATM 178 H UNK 0 5.033 4.585 4.871 0.00 0.00 H+0 HETATM 179 H UNK 0 5.981 2.487 5.545 0.00 0.00 H+0 HETATM 180 H UNK 0 4.641 1.538 4.911 0.00 0.00 H+0 HETATM 181 H UNK 0 4.385 2.746 6.287 0.00 0.00 H+0 HETATM 182 H UNK 0 5.858 4.306 2.904 0.00 0.00 H+0 HETATM 183 H UNK 0 1.790 -1.713 -3.551 0.00 0.00 H+0 HETATM 184 H UNK 0 0.190 -1.103 -3.942 0.00 0.00 H+0 HETATM 185 H UNK 0 -1.183 -3.615 -1.897 0.00 0.00 H+0 HETATM 186 H UNK 0 -3.439 -3.515 -0.885 0.00 0.00 H+0 HETATM 187 H UNK 0 -2.411 -2.124 -0.380 0.00 0.00 H+0 HETATM 188 H UNK 0 -4.443 -1.380 -0.935 0.00 0.00 H+0 HETATM 189 H UNK 0 -3.663 -3.276 -3.587 0.00 0.00 H+0 HETATM 190 H UNK 0 -3.488 -5.104 -2.498 0.00 0.00 H+0 HETATM 191 H UNK 0 -1.119 -4.341 -4.865 0.00 0.00 H+0 HETATM 192 H UNK 0 -3.804 -3.547 -5.510 0.00 0.00 H+0 HETATM 193 H UNK 0 -2.357 -1.535 -4.813 0.00 0.00 H+0 HETATM 194 H UNK 0 -2.457 -0.618 -6.348 0.00 0.00 H+0 HETATM 195 H UNK 0 0.253 -1.032 -8.626 0.00 0.00 H+0 HETATM 196 H UNK 0 1.791 0.578 -7.756 0.00 0.00 H+0 HETATM 197 H UNK 0 0.772 1.981 -8.295 0.00 0.00 H+0 HETATM 198 H UNK 0 2.591 0.928 -9.713 0.00 0.00 H+0 HETATM 199 H UNK 0 -1.160 1.369 -9.700 0.00 0.00 H+0 HETATM 200 H UNK 0 -1.384 -1.138 -10.874 0.00 0.00 H+0 HETATM 201 H UNK 0 -2.873 0.511 -8.359 0.00 0.00 H+0 HETATM 202 H UNK 0 -5.220 -0.353 -12.171 0.00 0.00 H+0 HETATM 203 H UNK 0 -6.542 -0.436 -10.961 0.00 0.00 H+0 HETATM 204 H UNK 0 -1.588 -2.187 -8.825 0.00 0.00 H+0 HETATM 205 H UNK 0 -3.554 -2.953 -8.561 0.00 0.00 H+0 HETATM 206 H UNK 0 1.768 -5.644 -3.684 0.00 0.00 H+0 HETATM 207 H UNK 0 5.031 -4.289 -5.967 0.00 0.00 H+0 HETATM 208 H UNK 0 3.915 -2.245 -4.879 0.00 0.00 H+0 CONECT 1 2 111 112 113 CONECT 2 1 3 20 CONECT 3 2 4 5 CONECT 4 3 114 115 CONECT 5 3 6 CONECT 6 5 7 19 CONECT 7 6 8 12 116 CONECT 8 7 9 117 118 CONECT 9 8 10 11 CONECT 10 9 119 120 CONECT 11 9 CONECT 12 7 13 121 CONECT 13 12 14 122 123 CONECT 14 13 15 16 124 CONECT 15 14 125 126 CONECT 16 14 17 18 CONECT 17 16 127 128 CONECT 18 16 CONECT 19 6 20 CONECT 20 19 21 2 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 129 CONECT 24 23 25 79 130 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 131 CONECT 28 27 29 30 132 CONECT 29 28 133 134 135 CONECT 30 28 31 32 136 CONECT 31 30 137 CONECT 32 30 33 138 139 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 140 CONECT 36 35 37 76 141 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 142 CONECT 40 39 41 52 143 CONECT 41 40 42 CONECT 42 41 43 50 144 CONECT 43 42 44 CONECT 44 43 45 46 145 CONECT 45 44 146 147 148 CONECT 46 44 47 48 149 CONECT 47 46 150 151 CONECT 48 46 49 50 152 CONECT 49 48 153 CONECT 50 48 51 42 154 CONECT 51 50 155 CONECT 52 40 53 54 156 CONECT 53 52 157 CONECT 54 52 55 75 CONECT 55 54 56 CONECT 56 55 57 74 CONECT 57 56 58 73 CONECT 58 57 59 CONECT 59 58 60 72 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 158 CONECT 63 62 64 159 160 CONECT 64 63 65 161 162 CONECT 65 64 66 163 164 CONECT 66 65 67 165 CONECT 67 66 68 166 167 CONECT 68 67 69 168 169 CONECT 69 68 70 170 171 CONECT 70 69 71 172 173 CONECT 71 70 174 175 CONECT 72 59 73 176 CONECT 73 72 57 CONECT 74 56 75 177 CONECT 75 74 54 CONECT 76 36 77 78 178 CONECT 77 76 179 180 181 CONECT 78 76 182 CONECT 79 24 80 106 183 CONECT 80 79 81 CONECT 81 80 82 90 184 CONECT 82 81 83 CONECT 83 82 84 86 185 CONECT 84 83 85 186 187 CONECT 85 84 188 CONECT 86 83 87 88 189 CONECT 87 86 190 CONECT 88 86 89 90 191 CONECT 89 88 192 CONECT 90 88 91 81 193 CONECT 91 90 92 CONECT 92 91 93 104 194 CONECT 93 92 94 CONECT 94 93 95 97 195 CONECT 95 94 96 196 197 CONECT 96 95 198 CONECT 97 94 98 99 199 CONECT 98 97 200 CONECT 99 97 100 104 201 CONECT 100 99 101 CONECT 101 100 102 103 CONECT 102 101 202 203 CONECT 103 101 CONECT 104 99 105 92 204 CONECT 105 104 205 CONECT 106 79 107 110 CONECT 107 106 108 206 CONECT 108 107 109 CONECT 109 108 110 207 CONECT 110 109 106 208 CONECT 111 1 CONECT 112 1 CONECT 113 1 CONECT 114 4 CONECT 115 4 CONECT 116 7 CONECT 117 8 CONECT 118 8 CONECT 119 10 CONECT 120 10 CONECT 121 12 CONECT 122 13 CONECT 123 13 CONECT 124 14 CONECT 125 15 CONECT 126 15 CONECT 127 17 CONECT 128 17 CONECT 129 23 CONECT 130 24 CONECT 131 27 CONECT 132 28 CONECT 133 29 CONECT 134 29 CONECT 135 29 CONECT 136 30 CONECT 137 31 CONECT 138 32 CONECT 139 32 CONECT 140 35 CONECT 141 36 CONECT 142 39 CONECT 143 40 CONECT 144 42 CONECT 145 44 CONECT 146 45 CONECT 147 45 CONECT 148 45 CONECT 149 46 CONECT 150 47 CONECT 151 47 CONECT 152 48 CONECT 153 49 CONECT 154 50 CONECT 155 51 CONECT 156 52 CONECT 157 53 CONECT 158 62 CONECT 159 63 CONECT 160 63 CONECT 161 64 CONECT 162 64 CONECT 163 65 CONECT 164 65 CONECT 165 66 CONECT 166 67 CONECT 167 67 CONECT 168 68 CONECT 169 68 CONECT 170 69 CONECT 171 69 CONECT 172 70 CONECT 173 70 CONECT 174 71 CONECT 175 71 CONECT 176 72 CONECT 177 74 CONECT 178 76 CONECT 179 77 CONECT 180 77 CONECT 181 77 CONECT 182 78 CONECT 183 79 CONECT 184 81 CONECT 185 83 CONECT 186 84 CONECT 187 84 CONECT 188 85 CONECT 189 86 CONECT 190 87 CONECT 191 88 CONECT 192 89 CONECT 193 90 CONECT 194 92 CONECT 195 94 CONECT 196 95 CONECT 197 95 CONECT 198 96 CONECT 199 97 CONECT 200 98 CONECT 201 99 CONECT 202 102 CONECT 203 102 CONECT 204 104 CONECT 205 105 CONECT 206 107 CONECT 207 109 CONECT 208 110 MASTER 0 0 0 0 0 0 0 0 208 0 428 0 END SMILES for NP0021770 (Tallysomycin B)[H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@]([H])(C2=C([H])N=C([H])N2[H])[C@]([H])(N([H])C(=O)C2=NC(=NC(N([H])[H])=C2C([H])([H])[H])[C@@]([H])(N([H])C([H])([H])[C@@]([H])(N([H])[H])C(=O)N([H])[H])C([H])([H])C(=O)N([H])[H])C(=O)N([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])C2=NC(=C([H])S2)C2=NC(=C([H])S2)C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])[C@]([H])(O[H])C([H])([H])[H])[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]([H])(OC(=O)N([H])[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0021770 (Tallysomycin B)InChI=1S/C62H98N20O26S2/c1-21-36(79-51(81-49(21)67)26(12-33(65)87)73-14-25(64)50(68)96)53(98)80-38(46(27-15-71-20-74-27)105-61-48(42(92)39(89)31(16-83)104-61)106-60-44(94)47(107-62(69)101)40(90)32(17-84)103-60)55(100)75-22(2)30(86)13-34(88)78-37(23(3)85)54(99)82-56(108-59-43(93)41(91)35(66)24(4)102-59)45(95)58-77-29(19-110-58)57-76-28(18-109-57)52(97)72-11-7-10-70-9-6-5-8-63/h15,18-20,22-26,30-32,35,37-48,56,59-61,70,73,83-86,89-95H,5-14,16-17,63-64,66H2,1-4H3,(H2,65,87)(H2,68,96)(H2,69,101)(H,71,74)(H,72,97)(H,75,100)(H,78,88)(H,80,98)(H,82,99)(H2,67,79,81)/t22-,23-,24+,25-,26+,30+,31+,32-,35-,37-,38+,39+,40-,41-,42-,43-,44+,45+,46-,47-,48+,56-,59+,60-,61+/m1/s1 3D Structure for NP0021770 (Tallysomycin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C62H95N19O26S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1586.6700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1585.61371 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3S,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-2-[(1S,2S)-2-({6-amino-2-[(1S)-1-{[(2R)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2R,3S)-4-{[(1R,2R)-1-{[(1R,2S)-1-{[(2S,3R,4R,5S,6S)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2-{4-[4-({3-[(4-aminobutyl)amino]propyl}carbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl}-2-hydroxyethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-3-hydroxybutan-2-yl]carbamoyl}-1-(1H-imidazol-5-yl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl carbamate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3S,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-2-[(1S,2S)-2-({6-amino-2-[(1S)-1-{[(2R)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2R,3S)-4-{[(1R,2R)-1-{[(1R,2S)-1-{[(2S,3R,4R,5S,6S)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2-{4-[4-({3-[(4-aminobutyl)amino]propyl}carbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl}-2-hydroxyethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-3-hydroxybutan-2-yl]carbamoyl}-1-(3H-imidazol-4-yl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl carbamate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(O)C(NC(=O)CC(O)C(C)NC(=O)C(NC(=O)C1=C(C)C(N)=NC(=N1)C1CC(=O)N1CC(N)C(N)=O)C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)C1=CN=CN1)C(=O)NC(OC1OC(C)C(N)C(O)C1O)C(O)C1=NC(=CS1)C1=NC(=CS1)C(=O)NCCCNCCCCN | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C62H95N19O26S2/c1-21-36(77-51(79-49(21)66)29-12-34(87)81(29)15-25(64)50(67)95)53(97)78-38(46(26-14-70-20-72-26)104-61-48(42(91)39(88)31(16-82)103-61)105-60-44(93)47(106-62(68)100)40(89)32(17-83)102-60)55(99)73-22(2)30(85)13-33(86)76-37(23(3)84)54(98)80-56(107-59-43(92)41(90)35(65)24(4)101-59)45(94)58-75-28(19-109-58)57-74-27(18-108-57)52(96)71-11-7-10-69-9-6-5-8-63/h14,18-20,22-25,29-32,35,37-48,56,59-61,69,82-85,88-94H,5-13,15-17,63-65H2,1-4H3,(H2,67,95)(H2,68,100)(H,70,72)(H,71,96)(H,73,99)(H,76,86)(H,78,97)(H,80,98)(H2,66,77,79) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | TVTWUDHTYRPLOS-UHFFFAOYSA-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 | NPA024870 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444922 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589147 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
