Showing NP-Card for Zorbamycin B (NP0021532)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:49:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:36:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021532 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Zorbamycin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Zorbamycin B is found in Streptomyces and Streptomyces bikiniensis. Based on a literature review very few articles have been published on 2-[2-(2-{[(2S)-2-[(4-{[(2S,3R)-2-[({2-[(1S)-1-{[(2S)-2-amino-2-(C-hydroxycarbonimidoyl)ethyl]amino}-2-(C-hydroxycarbonimidoyl)ethyl]-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-methyloxan-2-yl)oxy]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1,3,6-trihydroxy-2-methylhexylidene)amino]-1,3-dihydroxybutylidene]amino}ethyl)-1,3-thiazol-4-yl]-N-(2-carbamimidoylethyl)-1,3-thiazole-4-carboximidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021532 (Zorbamycin B)
Mrv1652307042108003D
177182 0 0 0 0 999 V2000
-4.4328 3.1769 1.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7570 3.0361 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9700 3.6267 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7056 4.4236 0.5153 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3250 3.4143 -1.6411 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6639 2.7121 -2.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2247 2.5483 -3.8991 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9832 1.2507 -3.8916 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6586 0.8888 -5.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9721 1.8012 -6.1574 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9739 -0.3503 -5.2548 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3734 2.7630 -4.9864 N 0 0 2 0 0 0 0 0 0 0 0 0
-4.3479 1.8057 -5.2700 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5343 2.3212 -6.4099 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3228 2.5156 -7.6339 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.3967 1.4493 -6.7669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2801 0.8833 -8.0435 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5254 1.2233 -5.8925 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4967 2.1556 -2.1400 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0252 2.3105 -0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7333 1.7919 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4537 0.7129 -1.3838 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6650 1.9809 0.2745 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.1274 0.1232 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1567 0.2270 1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0085 0.6018 2.4030 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0164 -1.1864 0.9494 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3849 -2.2454 1.8084 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9805 -3.3015 0.8473 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0755 -3.8342 -0.0870 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5513 -4.8707 -0.8458 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6827 -2.9383 2.6209 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3625 -1.9337 3.4059 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1416 -3.8635 3.7193 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6867 -3.0224 4.7076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7022 -4.9920 3.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1806 -5.7763 2.3843 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0405 -5.1348 3.6116 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0850 -6.0189 3.1847 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7739 -7.4334 3.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5420 -7.7662 3.5251 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6251 -8.5256 2.9812 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1908 -9.9208 2.9623 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3897 -10.7914 2.7565 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0965 -10.3478 1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7815 -9.5764 0.5431 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5896 -9.2642 -0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2067 -8.3667 -1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1716 -7.6825 -1.8859 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0517 -6.9372 -2.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7979 -6.2236 -3.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6837 -6.7028 -2.8712 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7811 -5.0275 -3.9643 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5231 -4.3516 -4.2551 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7857 -3.0497 -5.0084 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6738 -2.1794 -4.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2322 -1.1013 -4.7064 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9840 -2.4870 -2.8617 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1683 -6.8415 -3.6905 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2641 -7.8799 -2.8909 S 0 0 0 0 0 0 0 0 0 0 0 0
6.8418 -9.8686 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7191 -10.7806 1.0434 S 0 0 0 0 0 0 0 0 0 0 0 0
4.3532 -5.5204 3.7737 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6373 -6.1058 3.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2907 -5.4685 5.1669 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6281 2.1734 -0.1423 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5493 3.1677 0.9082 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5310 4.4254 0.3785 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6314 5.1781 0.8854 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9869 6.1573 -0.0198 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9751 7.0547 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8646 6.9887 -0.5095 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2732 7.5890 -1.7280 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3758 6.2494 -0.7972 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4994 6.9882 -1.0280 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6275 5.3165 0.4992 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5036 6.2059 1.5681 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7268 6.7574 1.9289 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6500 8.1032 1.6550 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5326 8.9608 2.7008 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1475 9.1818 3.2467 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6667 9.6996 2.2527 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5196 8.7218 3.8484 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8147 8.9294 3.4058 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3058 7.3112 4.3429 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1951 7.2305 5.1568 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3345 6.9299 6.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2345 6.8333 7.3858 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5061 6.7234 6.9963 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3789 6.3795 3.1892 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8032 6.3687 2.8678 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0007 1.7037 -0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1163 2.4281 -0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2441 1.7023 -0.4923 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8083 0.4111 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4428 0.4075 -0.3595 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4883 2.7518 1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6582 4.1604 1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2051 2.4788 1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6698 4.7339 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3899 4.7345 1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0524 3.3369 -3.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3383 0.4113 -3.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7688 1.3393 -3.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6298 1.7088 -7.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5744 2.6466 -5.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0101 3.7319 -5.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7580 0.8184 -5.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7304 1.6451 -4.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1467 3.3601 -6.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8815 3.4077 -7.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6083 2.7747 -8.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6689 1.3323 -8.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7948 -0.0124 -8.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5530 2.6744 1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5964 0.5165 -0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2573 -1.4345 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1627 -1.9244 2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6901 -2.6674 0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5962 -4.0337 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4242 -3.1191 -0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9679 -4.2312 0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9147 -5.4870 -0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4518 -3.4582 2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9839 -1.5059 2.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0145 -4.2266 4.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0019 -2.2179 5.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6253 -2.6788 4.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8754 -3.6940 5.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3175 -4.4806 4.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1703 -5.7965 2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6432 -8.3867 2.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5247 -10.1001 2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6869 -10.2520 3.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1083 -10.6486 3.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0946 -11.8596 2.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6447 -4.5879 -4.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8189 -4.9607 -4.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0433 -4.0909 -3.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2912 -3.3286 -5.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8567 -2.5380 -5.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9965 -0.8973 -5.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6660 -1.8845 -2.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6023 -3.2836 -2.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2383 -6.2288 -4.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6857 -9.7498 -1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4544 -4.3934 3.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4789 -5.3269 3.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5825 -6.3329 2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0084 -6.9489 3.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1930 -5.1863 5.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3496 2.7430 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7893 4.2872 -0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5720 5.7334 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8674 8.0789 0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0266 6.7410 0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7789 7.0566 1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6266 7.8494 0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7845 7.1412 -2.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2658 5.5151 -1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5300 7.3563 -1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6238 4.9513 0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4362 6.3290 1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8668 9.9725 2.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3175 8.2665 3.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2132 9.9106 4.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4593 9.0909 2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1993 9.3954 4.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9186 9.8887 3.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2119 7.0639 4.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3870 6.7676 8.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7501 6.8040 7.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1630 5.3268 3.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2934 6.4541 3.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2158 3.5349 -0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4602 -0.4347 -0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9376 -0.4832 -0.3669 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
29 30 1 0 0 0 0
30 31 1 0 0 0 0
28 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
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47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
51 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
56 57 2 0 0 0 0
56 58 1 0 0 0 0
50 59 2 0 0 0 0
59 60 1 0 0 0 0
47 61 2 0 0 0 0
61 62 1 0 0 0 0
39 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
24 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
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69 70 1 0 0 0 0
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70 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
80 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
87 89 2 0 0 0 0
85 90 1 0 0 0 0
90 91 1 0 0 0 0
66 92 1 0 0 0 0
92 93 2 0 0 0 0
93 94 1 0 0 0 0
94 95 2 0 0 0 0
95 96 1 0 0 0 0
20 2 1 0 0 0 0
62 45 1 0 0 0 0
76 68 1 0 0 0 0
90 78 1 0 0 0 0
96 92 1 0 0 0 0
60 48 1 0 0 0 0
1 97 1 0 0 0 0
1 98 1 0 0 0 0
1 99 1 0 0 0 0
4100 1 0 0 0 0
4101 1 0 0 0 0
7102 1 6 0 0 0
8103 1 0 0 0 0
8104 1 0 0 0 0
10105 1 0 0 0 0
10106 1 0 0 0 0
12107 1 0 0 0 0
13108 1 0 0 0 0
13109 1 0 0 0 0
14110 1 1 0 0 0
15111 1 0 0 0 0
15112 1 0 0 0 0
17113 1 0 0 0 0
17114 1 0 0 0 0
23115 1 0 0 0 0
24116 1 6 0 0 0
27117 1 0 0 0 0
28118 1 1 0 0 0
29119 1 0 0 0 0
29120 1 0 0 0 0
30121 1 0 0 0 0
30122 1 0 0 0 0
31123 1 0 0 0 0
32124 1 6 0 0 0
33125 1 0 0 0 0
34126 1 1 0 0 0
35127 1 0 0 0 0
35128 1 0 0 0 0
35129 1 0 0 0 0
38130 1 0 0 0 0
39131 1 6 0 0 0
42132 1 0 0 0 0
43133 1 0 0 0 0
43134 1 0 0 0 0
44135 1 0 0 0 0
44136 1 0 0 0 0
53137 1 0 0 0 0
54138 1 0 0 0 0
54139 1 0 0 0 0
55140 1 0 0 0 0
55141 1 0 0 0 0
57142 1 0 0 0 0
58143 1 0 0 0 0
58144 1 0 0 0 0
59145 1 0 0 0 0
61146 1 0 0 0 0
63147 1 6 0 0 0
64148 1 0 0 0 0
64149 1 0 0 0 0
64150 1 0 0 0 0
65151 1 0 0 0 0
66152 1 6 0 0 0
68153 1 6 0 0 0
70154 1 6 0 0 0
71155 1 0 0 0 0
71156 1 0 0 0 0
71157 1 0 0 0 0
72158 1 1 0 0 0
73159 1 0 0 0 0
74160 1 6 0 0 0
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78163 1 6 0 0 0
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82167 1 0 0 0 0
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84169 1 0 0 0 0
85170 1 1 0 0 0
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88172 1 0 0 0 0
90173 1 1 0 0 0
91174 1 0 0 0 0
93175 1 0 0 0 0
95176 1 0 0 0 0
96177 1 0 0 0 0
M END
3D MOL for NP0021532 (Zorbamycin B)
RDKit 3D
177182 0 0 0 0 0 0 0 0999 V2000
-4.4328 3.1769 1.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7570 3.0361 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9700 3.6267 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7056 4.4236 0.5153 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3250 3.4143 -1.6411 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6639 2.7121 -2.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2247 2.5483 -3.8991 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9832 1.2507 -3.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6586 0.8888 -5.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9721 1.8012 -6.1574 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9739 -0.3503 -5.2548 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3734 2.7630 -4.9864 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3479 1.8057 -5.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5343 2.3212 -6.4099 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3228 2.5156 -7.6339 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3967 1.4493 -6.7669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2801 0.8833 -8.0435 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5254 1.2233 -5.8925 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4967 2.1556 -2.1400 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0252 2.3105 -0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7333 1.7919 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4537 0.7129 -1.3838 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6650 1.9809 0.2745 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0085 0.6018 2.4030 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0164 -1.1864 0.9494 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3849 -2.2454 1.8084 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9805 -3.3015 0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0755 -3.8342 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5513 -4.8707 -0.8458 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6827 -2.9383 2.6209 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3625 -1.9337 3.4059 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.7022 -4.9920 3.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.0965 -10.3478 1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7815 -9.5764 0.5431 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5896 -9.2642 -0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2067 -8.3667 -1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1716 -7.6825 -1.8859 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0517 -6.9372 -2.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7979 -6.2236 -3.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5231 -4.3516 -4.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7857 -3.0497 -5.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6738 -2.1794 -4.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2322 -1.1013 -4.7064 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9840 -2.4870 -2.8617 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1683 -6.8415 -3.6905 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2641 -7.8799 -2.8909 S 0 0 0 0 0 0 0 0 0 0 0 0
6.8418 -9.8686 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7191 -10.7806 1.0434 S 0 0 0 0 0 0 0 0 0 0 0 0
4.3532 -5.5204 3.7737 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6373 -6.1058 3.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2907 -5.4685 5.1669 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6281 2.1734 -0.1423 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5493 3.1677 0.9082 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5310 4.4254 0.3785 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6314 5.1781 0.8854 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9869 6.1573 -0.0198 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9751 7.0547 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8646 6.9887 -0.5095 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2732 7.5890 -1.7280 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1475 9.1818 3.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6667 9.6996 2.2527 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5196 8.7218 3.8484 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8147 8.9294 3.4058 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3058 7.3112 4.3429 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1951 7.2305 5.1568 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3345 6.9299 6.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.0007 1.7037 -0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1163 2.4281 -0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2441 1.7023 -0.4923 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8083 0.4111 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4428 0.4075 -0.3595 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2573 -1.4345 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1627 -1.9244 2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6901 -2.6674 0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5962 -4.0337 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9147 -5.4870 -0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9839 -1.5059 2.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0019 -2.2179 5.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6253 -2.6788 4.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8754 -3.6940 5.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3175 -4.4806 4.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1703 -5.7965 2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6432 -8.3867 2.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5247 -10.1001 2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6869 -10.2520 3.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1083 -10.6486 3.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0946 -11.8596 2.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6447 -4.5879 -4.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8189 -4.9607 -4.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0433 -4.0909 -3.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2912 -3.3286 -5.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8567 -2.5380 -5.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9965 -0.8973 -5.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6660 -1.8845 -2.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6023 -3.2836 -2.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2383 -6.2288 -4.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6857 -9.7498 -1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4544 -4.3934 3.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4789 -5.3269 3.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5825 -6.3329 2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0084 -6.9489 3.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1930 -5.1863 5.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3496 2.7430 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7893 4.2872 -0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5720 5.7334 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8674 8.0789 0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0266 6.7410 0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7789 7.0566 1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6266 7.8494 0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7845 7.1412 -2.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8668 9.9725 2.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3175 8.2665 3.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2132 9.9106 4.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4593 9.0909 2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1993 9.3954 4.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9186 9.8887 3.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2119 7.0639 4.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3870 6.7676 8.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7501 6.8040 7.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2934 6.4541 3.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2158 3.5349 -0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4602 -0.4347 -0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9376 -0.4832 -0.3669 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
29 30 1 0
30 31 1 0
28 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
34 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 2 0
46 47 1 0
47 48 1 0
48 49 2 0
49 50 1 0
50 51 1 0
51 52 2 0
51 53 1 0
53 54 1 0
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55 56 1 0
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56 58 1 0
50 59 2 0
59 60 1 0
47 61 2 0
61 62 1 0
39 63 1 0
63 64 1 0
63 65 1 0
24 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
70 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
74 76 1 0
76 77 1 0
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78 79 1 0
79 80 1 0
80 81 1 0
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80 83 1 0
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85 86 1 0
86 87 1 0
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85 90 1 0
90 91 1 0
66 92 1 0
92 93 2 0
93 94 1 0
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20 2 1 0
62 45 1 0
76 68 1 0
90 78 1 0
96 92 1 0
60 48 1 0
1 97 1 0
1 98 1 0
1 99 1 0
4100 1 0
4101 1 0
7102 1 6
8103 1 0
8104 1 0
10105 1 0
10106 1 0
12107 1 0
13108 1 0
13109 1 0
14110 1 1
15111 1 0
15112 1 0
17113 1 0
17114 1 0
23115 1 0
24116 1 6
27117 1 0
28118 1 1
29119 1 0
29120 1 0
30121 1 0
30122 1 0
31123 1 0
32124 1 6
33125 1 0
34126 1 1
35127 1 0
35128 1 0
35129 1 0
38130 1 0
39131 1 6
42132 1 0
43133 1 0
43134 1 0
44135 1 0
44136 1 0
53137 1 0
54138 1 0
54139 1 0
55140 1 0
55141 1 0
57142 1 0
58143 1 0
58144 1 0
59145 1 0
61146 1 0
63147 1 6
64148 1 0
64149 1 0
64150 1 0
65151 1 0
66152 1 6
68153 1 6
70154 1 6
71155 1 0
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72158 1 1
73159 1 0
74160 1 6
75161 1 0
76162 1 6
78163 1 6
80164 1 6
81165 1 0
81166 1 0
82167 1 0
83168 1 1
84169 1 0
85170 1 1
88171 1 0
88172 1 0
90173 1 1
91174 1 0
93175 1 0
95176 1 0
96177 1 0
M END
3D SDF for NP0021532 (Zorbamycin B)
Mrv1652307042108003D
177182 0 0 0 0 999 V2000
-4.4328 3.1769 1.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7570 3.0361 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9700 3.6267 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7056 4.4236 0.5153 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3250 3.4143 -1.6411 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6639 2.7121 -2.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2247 2.5483 -3.8991 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9832 1.2507 -3.8916 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6586 0.8888 -5.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9721 1.8012 -6.1574 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9739 -0.3503 -5.2548 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3734 2.7630 -4.9864 N 0 0 2 0 0 0 0 0 0 0 0 0
-4.3479 1.8057 -5.2700 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5343 2.3212 -6.4099 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3228 2.5156 -7.6339 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.3967 1.4493 -6.7669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2801 0.8833 -8.0435 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5254 1.2233 -5.8925 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4967 2.1556 -2.1400 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0252 2.3105 -0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7333 1.7919 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4537 0.7129 -1.3838 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6650 1.9809 0.2745 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.1274 0.1232 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1567 0.2270 1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0085 0.6018 2.4030 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0164 -1.1864 0.9494 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3849 -2.2454 1.8084 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9805 -3.3015 0.8473 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0755 -3.8342 -0.0870 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5513 -4.8707 -0.8458 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6827 -2.9383 2.6209 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3625 -1.9337 3.4059 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1416 -3.8635 3.7193 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6867 -3.0224 4.7076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7022 -4.9920 3.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1806 -5.7763 2.3843 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0405 -5.1348 3.6116 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0850 -6.0189 3.1847 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7739 -7.4334 3.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5420 -7.7662 3.5251 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6251 -8.5256 2.9812 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1908 -9.9208 2.9623 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3897 -10.7914 2.7565 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0965 -10.3478 1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7815 -9.5764 0.5431 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5896 -9.2642 -0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2067 -8.3667 -1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1716 -7.6825 -1.8859 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0517 -6.9372 -2.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7979 -6.2236 -3.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6837 -6.7028 -2.8712 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7811 -5.0275 -3.9643 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5231 -4.3516 -4.2551 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7857 -3.0497 -5.0084 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6738 -2.1794 -4.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2322 -1.1013 -4.7064 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9840 -2.4870 -2.8617 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1683 -6.8415 -3.6905 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2641 -7.8799 -2.8909 S 0 0 0 0 0 0 0 0 0 0 0 0
6.8418 -9.8686 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7191 -10.7806 1.0434 S 0 0 0 0 0 0 0 0 0 0 0 0
4.3532 -5.5204 3.7737 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6373 -6.1058 3.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2907 -5.4685 5.1669 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6281 2.1734 -0.1423 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5493 3.1677 0.9082 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5310 4.4254 0.3785 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6314 5.1781 0.8854 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9869 6.1573 -0.0198 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9751 7.0547 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8646 6.9887 -0.5095 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2732 7.5890 -1.7280 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3758 6.2494 -0.7972 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4994 6.9882 -1.0280 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6275 5.3165 0.4992 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5036 6.2059 1.5681 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7268 6.7574 1.9289 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6500 8.1032 1.6550 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5326 8.9608 2.7008 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1475 9.1818 3.2467 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6667 9.6996 2.2527 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5196 8.7218 3.8484 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8147 8.9294 3.4058 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3058 7.3112 4.3429 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1951 7.2305 5.1568 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3345 6.9299 6.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2345 6.8333 7.3858 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5061 6.7234 6.9963 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3789 6.3795 3.1892 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8032 6.3687 2.8678 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0007 1.7037 -0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1163 2.4281 -0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2441 1.7023 -0.4923 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8083 0.4111 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4428 0.4075 -0.3595 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4883 2.7518 1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6582 4.1604 1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2051 2.4788 1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6698 4.7339 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3899 4.7345 1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0524 3.3369 -3.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3383 0.4113 -3.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7688 1.3393 -3.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6298 1.7088 -7.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5744 2.6466 -5.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0101 3.7319 -5.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7580 0.8184 -5.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7304 1.6451 -4.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1467 3.3601 -6.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8815 3.4077 -7.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6083 2.7747 -8.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6689 1.3323 -8.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7948 -0.0124 -8.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5530 2.6744 1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5964 0.5165 -0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2573 -1.4345 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1627 -1.9244 2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6901 -2.6674 0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5962 -4.0337 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4242 -3.1191 -0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9679 -4.2312 0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9147 -5.4870 -0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4518 -3.4582 2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9839 -1.5059 2.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0145 -4.2266 4.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0019 -2.2179 5.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6253 -2.6788 4.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8754 -3.6940 5.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3175 -4.4806 4.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1703 -5.7965 2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6432 -8.3867 2.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5247 -10.1001 2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6869 -10.2520 3.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1083 -10.6486 3.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0946 -11.8596 2.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6447 -4.5879 -4.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8189 -4.9607 -4.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0433 -4.0909 -3.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2912 -3.3286 -5.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8567 -2.5380 -5.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9965 -0.8973 -5.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6660 -1.8845 -2.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6023 -3.2836 -2.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2383 -6.2288 -4.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6857 -9.7498 -1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4544 -4.3934 3.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4789 -5.3269 3.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5825 -6.3329 2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0084 -6.9489 3.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1930 -5.1863 5.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3496 2.7430 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7893 4.2872 -0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5720 5.7334 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8674 8.0789 0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0266 6.7410 0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7789 7.0566 1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6266 7.8494 0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7845 7.1412 -2.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2658 5.5151 -1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5300 7.3563 -1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6238 4.9513 0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4362 6.3290 1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8668 9.9725 2.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3175 8.2665 3.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2132 9.9106 4.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4593 9.0909 2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1993 9.3954 4.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9186 9.8887 3.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2119 7.0639 4.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3870 6.7676 8.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7501 6.8040 7.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1630 5.3268 3.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2934 6.4541 3.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2158 3.5349 -0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4602 -0.4347 -0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9376 -0.4832 -0.3669 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
29 30 1 0 0 0 0
30 31 1 0 0 0 0
28 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
51 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
56 57 2 0 0 0 0
56 58 1 0 0 0 0
50 59 2 0 0 0 0
59 60 1 0 0 0 0
47 61 2 0 0 0 0
61 62 1 0 0 0 0
39 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
24 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
70 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
80 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
87 89 2 0 0 0 0
85 90 1 0 0 0 0
90 91 1 0 0 0 0
66 92 1 0 0 0 0
92 93 2 0 0 0 0
93 94 1 0 0 0 0
94 95 2 0 0 0 0
95 96 1 0 0 0 0
20 2 1 0 0 0 0
62 45 1 0 0 0 0
76 68 1 0 0 0 0
90 78 1 0 0 0 0
96 92 1 0 0 0 0
60 48 1 0 0 0 0
1 97 1 0 0 0 0
1 98 1 0 0 0 0
1 99 1 0 0 0 0
4100 1 0 0 0 0
4101 1 0 0 0 0
7102 1 6 0 0 0
8103 1 0 0 0 0
8104 1 0 0 0 0
10105 1 0 0 0 0
10106 1 0 0 0 0
12107 1 0 0 0 0
13108 1 0 0 0 0
13109 1 0 0 0 0
14110 1 1 0 0 0
15111 1 0 0 0 0
15112 1 0 0 0 0
17113 1 0 0 0 0
17114 1 0 0 0 0
23115 1 0 0 0 0
24116 1 6 0 0 0
27117 1 0 0 0 0
28118 1 1 0 0 0
29119 1 0 0 0 0
29120 1 0 0 0 0
30121 1 0 0 0 0
30122 1 0 0 0 0
31123 1 0 0 0 0
32124 1 6 0 0 0
33125 1 0 0 0 0
34126 1 1 0 0 0
35127 1 0 0 0 0
35128 1 0 0 0 0
35129 1 0 0 0 0
38130 1 0 0 0 0
39131 1 6 0 0 0
42132 1 0 0 0 0
43133 1 0 0 0 0
43134 1 0 0 0 0
44135 1 0 0 0 0
44136 1 0 0 0 0
53137 1 0 0 0 0
54138 1 0 0 0 0
54139 1 0 0 0 0
55140 1 0 0 0 0
55141 1 0 0 0 0
57142 1 0 0 0 0
58143 1 0 0 0 0
58144 1 0 0 0 0
59145 1 0 0 0 0
61146 1 0 0 0 0
63147 1 6 0 0 0
64148 1 0 0 0 0
64149 1 0 0 0 0
64150 1 0 0 0 0
65151 1 0 0 0 0
66152 1 6 0 0 0
68153 1 6 0 0 0
70154 1 6 0 0 0
71155 1 0 0 0 0
71156 1 0 0 0 0
71157 1 0 0 0 0
72158 1 1 0 0 0
73159 1 0 0 0 0
74160 1 6 0 0 0
75161 1 0 0 0 0
76162 1 6 0 0 0
78163 1 6 0 0 0
80164 1 6 0 0 0
81165 1 0 0 0 0
81166 1 0 0 0 0
82167 1 0 0 0 0
83168 1 1 0 0 0
84169 1 0 0 0 0
85170 1 1 0 0 0
88171 1 0 0 0 0
88172 1 0 0 0 0
90173 1 1 0 0 0
91174 1 0 0 0 0
93175 1 0 0 0 0
95176 1 0 0 0 0
96177 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021532
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1=NC(=NC(N([H])[H])=C1C([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@@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(OC(=O)N([H])[H])[C@@]1([H])O[H])C1=C([H])N=C([H])N1[H])[C@]([H])(O[H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C1=NC(=C([H])S1)C1=NC(=C([H])S1)C(=O)N([H])C([H])([H])C([H])([H])C(=N[H])N([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H81N19O21S2/c1-18-32(70-45(73-43(18)59)24(11-30(58)77)65-12-22(55)44(60)83)49(87)72-34(40(25-13-62-17-66-25)92-53-42(38(81)36(79)21(4)90-53)93-52-39(82)41(94-54(61)89)37(80)28(14-75)91-52)50(88)68-23(7-10-74)35(78)19(2)46(84)71-33(20(3)76)48(86)64-9-6-31-67-27(16-95-31)51-69-26(15-96-51)47(85)63-8-5-29(56)57/h13,15-17,19-24,28,33-42,52-53,65,74-76,78-82H,5-12,14,55H2,1-4H3,(H3,56,57)(H2,58,77)(H2,60,83)(H2,61,89)(H,62,66)(H,63,85)(H,64,86)(H,68,88)(H,71,84)(H,72,87)(H2,59,70,73)/t19-,20-,21+,22-,23+,24-,28+,33-,34-,35+,36+,37+,38-,39+,40-,41-,42-,52-,53-/m0/s1
> <INCHI_KEY>
MBXBZPPTVVAPCU-KGVKYHRPSA-N
> <FORMULA>
C54H81N19O21S2
> <MOLECULAR_WEIGHT>
1396.47
> <EXACT_MASS>
1395.529583052
> <JCHEM_ACCEPTOR_COUNT>
30
> <JCHEM_ATOM_COUNT>
177
> <JCHEM_AVERAGE_POLARIZABILITY>
139.16109120430684
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-2-{[(2R,3S,4S,5S,6R)-2-[(1R,2S)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(1S,2R,3R)-1-{[(1S,2S)-1-{[2-(4-{4-[(2-carbamimidoylethyl)carbamoyl]-1,3-thiazol-2-yl}-1,3-thiazol-2-yl)ethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2,5-dihydroxy-1-methylpentan-3-yl]carbamoyl}-1-(1H-imidazol-5-yl)ethoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl carbamate
> <ALOGPS_LOGP>
-1.66
> <JCHEM_LOGP>
-11.194772331638612
> <ALOGPS_LOGS>
-4.18
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
11.931885446588836
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.333255912987566
> <JCHEM_PKA_STRONGEST_BASIC>
12.730262320557856
> <JCHEM_POLAR_SURFACE_AREA>
676.9399999999999
> <JCHEM_REFRACTIVITY>
348.87639999999993
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.18e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6R)-2-{[(2R,3S,4S,5S,6R)-2-[(1R,2S)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(1S,2R,3R)-1-{[(1S,2S)-1-{[2-(4-{4-[(2-carbamimidoylethyl)carbamoyl]-1,3-thiazol-2-yl}-1,3-thiazol-2-yl)ethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2,5-dihydroxy-1-methylpentan-3-yl]carbamoyl}-1-(3H-imidazol-4-yl)ethoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl carbamate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021532 (Zorbamycin B)
RDKit 3D
177182 0 0 0 0 0 0 0 0999 V2000
-4.4328 3.1769 1.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7570 3.0361 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9700 3.6267 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7056 4.4236 0.5153 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3250 3.4143 -1.6411 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6639 2.7121 -2.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2247 2.5483 -3.8991 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9832 1.2507 -3.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6586 0.8888 -5.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9721 1.8012 -6.1574 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9739 -0.3503 -5.2548 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3734 2.7630 -4.9864 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3479 1.8057 -5.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5343 2.3212 -6.4099 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3228 2.5156 -7.6339 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3967 1.4493 -6.7669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2801 0.8833 -8.0435 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5254 1.2233 -5.8925 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4967 2.1556 -2.1400 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0252 2.3105 -0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7333 1.7919 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4537 0.7129 -1.3838 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6650 1.9809 0.2745 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.1274 0.1232 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1567 0.2270 1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0085 0.6018 2.4030 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0164 -1.1864 0.9494 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3849 -2.2454 1.8084 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9805 -3.3015 0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0755 -3.8342 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5513 -4.8707 -0.8458 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6827 -2.9383 2.6209 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3625 -1.9337 3.4059 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1416 -3.8635 3.7193 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6867 -3.0224 4.7076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7022 -4.9920 3.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1806 -5.7763 2.3843 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0405 -5.1348 3.6116 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0850 -6.0189 3.1847 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7739 -7.4334 3.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5420 -7.7662 3.5251 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6251 -8.5256 2.9812 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1908 -9.9208 2.9623 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3897 -10.7914 2.7565 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0965 -10.3478 1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7815 -9.5764 0.5431 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5896 -9.2642 -0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2067 -8.3667 -1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1716 -7.6825 -1.8859 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0517 -6.9372 -2.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7979 -6.2236 -3.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6837 -6.7028 -2.8712 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7811 -5.0275 -3.9643 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5231 -4.3516 -4.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7857 -3.0497 -5.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6738 -2.1794 -4.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2322 -1.1013 -4.7064 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9840 -2.4870 -2.8617 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1683 -6.8415 -3.6905 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2641 -7.8799 -2.8909 S 0 0 0 0 0 0 0 0 0 0 0 0
6.8418 -9.8686 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7191 -10.7806 1.0434 S 0 0 0 0 0 0 0 0 0 0 0 0
4.3532 -5.5204 3.7737 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6373 -6.1058 3.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2907 -5.4685 5.1669 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6281 2.1734 -0.1423 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5493 3.1677 0.9082 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5310 4.4254 0.3785 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6314 5.1781 0.8854 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9869 6.1573 -0.0198 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9751 7.0547 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8646 6.9887 -0.5095 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0021532 (Zorbamycin 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 -4.433 3.177 1.455 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.757 3.036 0.024 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.970 3.627 -0.383 0.00 0.00 C+0 HETATM 4 N UNK 0 -6.706 4.424 0.515 0.00 0.00 N+0 HETATM 5 N UNK 0 -6.325 3.414 -1.641 0.00 0.00 N+0 HETATM 6 C UNK 0 -5.664 2.712 -2.544 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.225 2.548 -3.899 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.983 1.251 -3.892 0.00 0.00 C+0 HETATM 9 C UNK 0 -7.659 0.889 -5.133 0.00 0.00 C+0 HETATM 10 N UNK 0 -7.972 1.801 -6.157 0.00 0.00 N+0 HETATM 11 O UNK 0 -7.974 -0.350 -5.255 0.00 0.00 O+0 HETATM 12 N UNK 0 -5.373 2.763 -4.986 0.00 0.00 N+0 HETATM 13 C UNK 0 -4.348 1.806 -5.270 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.534 2.321 -6.410 0.00 0.00 C+0 HETATM 15 N UNK 0 -4.323 2.516 -7.634 0.00 0.00 N+0 HETATM 16 C UNK 0 -2.397 1.449 -6.767 0.00 0.00 C+0 HETATM 17 N UNK 0 -2.280 0.883 -8.043 0.00 0.00 N+0 HETATM 18 O UNK 0 -1.525 1.223 -5.893 0.00 0.00 O+0 HETATM 19 N UNK 0 -4.497 2.156 -2.140 0.00 0.00 N+0 HETATM 20 C UNK 0 -4.025 2.311 -0.851 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.733 1.792 -0.548 0.00 0.00 C+0 HETATM 22 O UNK 0 -2.454 0.713 -1.384 0.00 0.00 O+0 HETATM 23 N UNK 0 -1.665 1.981 0.275 0.00 0.00 N+0 HETATM 24 C UNK 0 -0.456 1.127 0.123 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.157 0.227 1.223 0.00 0.00 C+0 HETATM 26 O UNK 0 -0.009 0.602 2.403 0.00 0.00 O+0 HETATM 27 N UNK 0 -0.016 -1.186 0.949 0.00 0.00 N+0 HETATM 28 C UNK 0 0.385 -2.245 1.808 0.00 0.00 C+0 HETATM 29 C UNK 0 0.981 -3.301 0.847 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.076 -3.834 -0.087 0.00 0.00 C+0 HETATM 31 O UNK 0 0.551 -4.871 -0.846 0.00 0.00 O+0 HETATM 32 C UNK 0 -0.683 -2.938 2.621 0.00 0.00 C+0 HETATM 33 O UNK 0 -1.363 -1.934 3.406 0.00 0.00 O+0 HETATM 34 C UNK 0 -0.142 -3.864 3.719 0.00 0.00 C+0 HETATM 35 C UNK 0 0.687 -3.022 4.708 0.00 0.00 C+0 HETATM 36 C UNK 0 0.702 -4.992 3.199 0.00 0.00 C+0 HETATM 37 O UNK 0 0.181 -5.776 2.384 0.00 0.00 O+0 HETATM 38 N UNK 0 2.041 -5.135 3.612 0.00 0.00 N+0 HETATM 39 C UNK 0 3.085 -6.019 3.185 0.00 0.00 C+0 HETATM 40 C UNK 0 2.774 -7.433 3.230 0.00 0.00 C+0 HETATM 41 O UNK 0 1.542 -7.766 3.525 0.00 0.00 O+0 HETATM 42 N UNK 0 3.625 -8.526 2.981 0.00 0.00 N+0 HETATM 43 C UNK 0 3.191 -9.921 2.962 0.00 0.00 C+0 HETATM 44 C UNK 0 4.390 -10.791 2.757 0.00 0.00 C+0 HETATM 45 C UNK 0 5.096 -10.348 1.487 0.00 0.00 C+0 HETATM 46 N UNK 0 4.782 -9.576 0.543 0.00 0.00 N+0 HETATM 47 C UNK 0 5.590 -9.264 -0.464 0.00 0.00 C+0 HETATM 48 C UNK 0 5.207 -8.367 -1.549 0.00 0.00 C+0 HETATM 49 N UNK 0 4.172 -7.683 -1.886 0.00 0.00 N+0 HETATM 50 C UNK 0 4.052 -6.937 -2.869 0.00 0.00 C+0 HETATM 51 C UNK 0 2.798 -6.224 -3.236 0.00 0.00 C+0 HETATM 52 O UNK 0 1.684 -6.703 -2.871 0.00 0.00 O+0 HETATM 53 N UNK 0 2.781 -5.027 -3.964 0.00 0.00 N+0 HETATM 54 C UNK 0 1.523 -4.352 -4.255 0.00 0.00 C+0 HETATM 55 C UNK 0 1.786 -3.050 -5.008 0.00 0.00 C+0 HETATM 56 C UNK 0 2.674 -2.179 -4.213 0.00 0.00 C+0 HETATM 57 N UNK 0 3.232 -1.101 -4.706 0.00 0.00 N+0 HETATM 58 N UNK 0 2.984 -2.487 -2.862 0.00 0.00 N+0 HETATM 59 C UNK 0 5.168 -6.841 -3.691 0.00 0.00 C+0 HETATM 60 S UNK 0 6.264 -7.880 -2.891 0.00 0.00 S+0 HETATM 61 C UNK 0 6.842 -9.869 -0.398 0.00 0.00 C+0 HETATM 62 S UNK 0 6.719 -10.781 1.043 0.00 0.00 S+0 HETATM 63 C UNK 0 4.353 -5.520 3.774 0.00 0.00 C+0 HETATM 64 C UNK 0 5.637 -6.106 3.325 0.00 0.00 C+0 HETATM 65 O UNK 0 4.291 -5.468 5.167 0.00 0.00 O+0 HETATM 66 C UNK 0 0.628 2.173 -0.142 0.00 0.00 C+0 HETATM 67 O UNK 0 0.549 3.168 0.908 0.00 0.00 O+0 HETATM 68 C UNK 0 0.531 4.425 0.379 0.00 0.00 C+0 HETATM 69 O UNK 0 1.631 5.178 0.885 0.00 0.00 O+0 HETATM 70 C UNK 0 1.987 6.157 -0.020 0.00 0.00 C+0 HETATM 71 C UNK 0 2.975 7.055 0.703 0.00 0.00 C+0 HETATM 72 C UNK 0 0.865 6.989 -0.509 0.00 0.00 C+0 HETATM 73 O UNK 0 1.273 7.589 -1.728 0.00 0.00 O+0 HETATM 74 C UNK 0 -0.376 6.249 -0.797 0.00 0.00 C+0 HETATM 75 O UNK 0 -1.499 6.988 -1.028 0.00 0.00 O+0 HETATM 76 C UNK 0 -0.628 5.316 0.499 0.00 0.00 C+0 HETATM 77 O UNK 0 -0.504 6.206 1.568 0.00 0.00 O+0 HETATM 78 C UNK 0 -1.727 6.757 1.929 0.00 0.00 C+0 HETATM 79 O UNK 0 -1.650 8.103 1.655 0.00 0.00 O+0 HETATM 80 C UNK 0 -1.533 8.961 2.701 0.00 0.00 C+0 HETATM 81 C UNK 0 -0.148 9.182 3.247 0.00 0.00 C+0 HETATM 82 O UNK 0 0.667 9.700 2.253 0.00 0.00 O+0 HETATM 83 C UNK 0 -2.520 8.722 3.848 0.00 0.00 C+0 HETATM 84 O UNK 0 -3.815 8.929 3.406 0.00 0.00 O+0 HETATM 85 C UNK 0 -2.306 7.311 4.343 0.00 0.00 C+0 HETATM 86 O UNK 0 -1.195 7.231 5.157 0.00 0.00 O+0 HETATM 87 C UNK 0 -1.335 6.930 6.511 0.00 0.00 C+0 HETATM 88 N UNK 0 -0.235 6.833 7.386 0.00 0.00 N+0 HETATM 89 O UNK 0 -2.506 6.723 6.996 0.00 0.00 O+0 HETATM 90 C UNK 0 -2.379 6.380 3.189 0.00 0.00 C+0 HETATM 91 O UNK 0 -3.803 6.369 2.868 0.00 0.00 O+0 HETATM 92 C UNK 0 2.001 1.704 -0.282 0.00 0.00 C+0 HETATM 93 C UNK 0 3.116 2.428 -0.363 0.00 0.00 C+0 HETATM 94 N UNK 0 4.244 1.702 -0.492 0.00 0.00 N+0 HETATM 95 C UNK 0 3.808 0.411 -0.491 0.00 0.00 C+0 HETATM 96 N UNK 0 2.443 0.408 -0.360 0.00 0.00 N+0 HETATM 97 H UNK 0 -3.488 2.752 1.786 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.658 4.160 1.893 0.00 0.00 H+0 HETATM 99 H UNK 0 -5.205 2.479 1.987 0.00 0.00 H+0 HETATM 100 H UNK 0 -7.670 4.734 0.180 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.390 4.734 1.434 0.00 0.00 H+0 HETATM 102 H UNK 0 -7.052 3.337 -3.987 0.00 0.00 H+0 HETATM 103 H UNK 0 -6.338 0.411 -3.495 0.00 0.00 H+0 HETATM 104 H UNK 0 -7.769 1.339 -3.094 0.00 0.00 H+0 HETATM 105 H UNK 0 -7.630 1.709 -7.131 0.00 0.00 H+0 HETATM 106 H UNK 0 -8.574 2.647 -5.965 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.010 3.732 -5.113 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.758 0.818 -5.543 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.730 1.645 -4.379 0.00 0.00 H+0 HETATM 110 H UNK 0 -3.147 3.360 -6.179 0.00 0.00 H+0 HETATM 111 H UNK 0 -4.882 3.408 -7.427 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.608 2.775 -8.376 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.669 1.332 -8.774 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.795 -0.012 -8.301 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.553 2.674 1.027 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.596 0.517 -0.806 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.257 -1.435 -0.067 0.00 0.00 H+0 HETATM 118 H UNK 0 1.163 -1.924 2.518 0.00 0.00 H+0 HETATM 119 H UNK 0 1.690 -2.667 0.185 0.00 0.00 H+0 HETATM 120 H UNK 0 1.596 -4.034 1.278 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.424 -3.119 -0.832 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.968 -4.231 0.418 0.00 0.00 H+0 HETATM 123 H UNK 0 0.915 -5.487 -0.165 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.452 -3.458 2.083 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.984 -1.506 2.743 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.014 -4.227 4.264 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.002 -2.218 5.055 0.00 0.00 H+0 HETATM 128 H UNK 0 1.625 -2.679 4.301 0.00 0.00 H+0 HETATM 129 H UNK 0 0.875 -3.694 5.582 0.00 0.00 H+0 HETATM 130 H UNK 0 2.317 -4.481 4.423 0.00 0.00 H+0 HETATM 131 H UNK 0 3.170 -5.797 2.029 0.00 0.00 H+0 HETATM 132 H UNK 0 4.643 -8.387 2.800 0.00 0.00 H+0 HETATM 133 H UNK 0 2.525 -10.100 2.065 0.00 0.00 H+0 HETATM 134 H UNK 0 2.687 -10.252 3.865 0.00 0.00 H+0 HETATM 135 H UNK 0 5.108 -10.649 3.566 0.00 0.00 H+0 HETATM 136 H UNK 0 4.095 -11.860 2.592 0.00 0.00 H+0 HETATM 137 H UNK 0 3.645 -4.588 -4.299 0.00 0.00 H+0 HETATM 138 H UNK 0 0.819 -4.961 -4.837 0.00 0.00 H+0 HETATM 139 H UNK 0 1.043 -4.091 -3.307 0.00 0.00 H+0 HETATM 140 H UNK 0 2.291 -3.329 -5.932 0.00 0.00 H+0 HETATM 141 H UNK 0 0.857 -2.538 -5.253 0.00 0.00 H+0 HETATM 142 H UNK 0 2.997 -0.897 -5.723 0.00 0.00 H+0 HETATM 143 H UNK 0 3.666 -1.885 -2.324 0.00 0.00 H+0 HETATM 144 H UNK 0 2.602 -3.284 -2.308 0.00 0.00 H+0 HETATM 145 H UNK 0 5.238 -6.229 -4.606 0.00 0.00 H+0 HETATM 146 H UNK 0 7.686 -9.750 -1.110 0.00 0.00 H+0 HETATM 147 H UNK 0 4.454 -4.393 3.494 0.00 0.00 H+0 HETATM 148 H UNK 0 6.479 -5.327 3.402 0.00 0.00 H+0 HETATM 149 H UNK 0 5.582 -6.333 2.230 0.00 0.00 H+0 HETATM 150 H UNK 0 6.008 -6.949 3.930 0.00 0.00 H+0 HETATM 151 H UNK 0 5.193 -5.186 5.487 0.00 0.00 H+0 HETATM 152 H UNK 0 0.350 2.743 -1.069 0.00 0.00 H+0 HETATM 153 H UNK 0 0.789 4.287 -0.748 0.00 0.00 H+0 HETATM 154 H UNK 0 2.572 5.733 -0.878 0.00 0.00 H+0 HETATM 155 H UNK 0 2.867 8.079 0.306 0.00 0.00 H+0 HETATM 156 H UNK 0 4.027 6.741 0.504 0.00 0.00 H+0 HETATM 157 H UNK 0 2.779 7.057 1.804 0.00 0.00 H+0 HETATM 158 H UNK 0 0.627 7.849 0.157 0.00 0.00 H+0 HETATM 159 H UNK 0 0.785 7.141 -2.462 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.266 5.515 -1.601 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.530 7.356 -1.934 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.624 4.951 0.316 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.436 6.329 1.104 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.867 9.973 2.299 0.00 0.00 H+0 HETATM 165 H UNK 0 0.318 8.267 3.665 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.213 9.911 4.070 0.00 0.00 H+0 HETATM 167 H UNK 0 1.459 9.091 2.108 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.199 9.395 4.668 0.00 0.00 H+0 HETATM 169 H UNK 0 -3.919 9.889 3.166 0.00 0.00 H+0 HETATM 170 H UNK 0 -3.212 7.064 4.997 0.00 0.00 H+0 HETATM 171 H UNK 0 -0.387 6.768 8.422 0.00 0.00 H+0 HETATM 172 H UNK 0 0.750 6.804 7.066 0.00 0.00 H+0 HETATM 173 H UNK 0 -2.163 5.327 3.405 0.00 0.00 H+0 HETATM 174 H UNK 0 -4.293 6.454 3.702 0.00 0.00 H+0 HETATM 175 H UNK 0 3.216 3.535 -0.325 0.00 0.00 H+0 HETATM 176 H UNK 0 4.460 -0.435 -0.575 0.00 0.00 H+0 HETATM 177 H UNK 0 1.938 -0.483 -0.367 0.00 0.00 H+0 CONECT 1 2 97 98 99 CONECT 2 1 3 20 CONECT 3 2 4 5 CONECT 4 3 100 101 CONECT 5 3 6 CONECT 6 5 7 19 CONECT 7 6 8 12 102 CONECT 8 7 9 103 104 CONECT 9 8 10 11 CONECT 10 9 105 106 CONECT 11 9 CONECT 12 7 13 107 CONECT 13 12 14 108 109 CONECT 14 13 15 16 110 CONECT 15 14 111 112 CONECT 16 14 17 18 CONECT 17 16 113 114 CONECT 18 16 CONECT 19 6 20 CONECT 20 19 21 2 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 115 CONECT 24 23 25 66 116 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 117 CONECT 28 27 29 32 118 CONECT 29 28 30 119 120 CONECT 30 29 31 121 122 CONECT 31 30 123 CONECT 32 28 33 34 124 CONECT 33 32 125 CONECT 34 32 35 36 126 CONECT 35 34 127 128 129 CONECT 36 34 37 38 CONECT 37 36 CONECT 38 36 39 130 CONECT 39 38 40 63 131 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 132 CONECT 43 42 44 133 134 CONECT 44 43 45 135 136 CONECT 45 44 46 62 CONECT 46 45 47 CONECT 47 46 48 61 CONECT 48 47 49 60 CONECT 49 48 50 CONECT 50 49 51 59 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 137 CONECT 54 53 55 138 139 CONECT 55 54 56 140 141 CONECT 56 55 57 58 CONECT 57 56 142 CONECT 58 56 143 144 CONECT 59 50 60 145 CONECT 60 59 48 CONECT 61 47 62 146 CONECT 62 61 45 CONECT 63 39 64 65 147 CONECT 64 63 148 149 150 CONECT 65 63 151 CONECT 66 24 67 92 152 CONECT 67 66 68 CONECT 68 67 69 76 153 CONECT 69 68 70 CONECT 70 69 71 72 154 CONECT 71 70 155 156 157 CONECT 72 70 73 74 158 CONECT 73 72 159 CONECT 74 72 75 76 160 CONECT 75 74 161 CONECT 76 74 77 68 162 CONECT 77 76 78 CONECT 78 77 79 90 163 CONECT 79 78 80 CONECT 80 79 81 83 164 CONECT 81 80 82 165 166 CONECT 82 81 167 CONECT 83 80 84 85 168 CONECT 84 83 169 CONECT 85 83 86 90 170 CONECT 86 85 87 CONECT 87 86 88 89 CONECT 88 87 171 172 CONECT 89 87 CONECT 90 85 91 78 173 CONECT 91 90 174 CONECT 92 66 93 96 CONECT 93 92 94 175 CONECT 94 93 95 CONECT 95 94 96 176 CONECT 96 95 92 177 CONECT 97 1 CONECT 98 1 CONECT 99 1 CONECT 100 4 CONECT 101 4 CONECT 102 7 CONECT 103 8 CONECT 104 8 CONECT 105 10 CONECT 106 10 CONECT 107 12 CONECT 108 13 CONECT 109 13 CONECT 110 14 CONECT 111 15 CONECT 112 15 CONECT 113 17 CONECT 114 17 CONECT 115 23 CONECT 116 24 CONECT 117 27 CONECT 118 28 CONECT 119 29 CONECT 120 29 CONECT 121 30 CONECT 122 30 CONECT 123 31 CONECT 124 32 CONECT 125 33 CONECT 126 34 CONECT 127 35 CONECT 128 35 CONECT 129 35 CONECT 130 38 CONECT 131 39 CONECT 132 42 CONECT 133 43 CONECT 134 43 CONECT 135 44 CONECT 136 44 CONECT 137 53 CONECT 138 54 CONECT 139 54 CONECT 140 55 CONECT 141 55 CONECT 142 57 CONECT 143 58 CONECT 144 58 CONECT 145 59 CONECT 146 61 CONECT 147 63 CONECT 148 64 CONECT 149 64 CONECT 150 64 CONECT 151 65 CONECT 152 66 CONECT 153 68 CONECT 154 70 CONECT 155 71 CONECT 156 71 CONECT 157 71 CONECT 158 72 CONECT 159 73 CONECT 160 74 CONECT 161 75 CONECT 162 76 CONECT 163 78 CONECT 164 80 CONECT 165 81 CONECT 166 81 CONECT 167 82 CONECT 168 83 CONECT 169 84 CONECT 170 85 CONECT 171 88 CONECT 172 88 CONECT 173 90 CONECT 174 91 CONECT 175 93 CONECT 176 95 CONECT 177 96 MASTER 0 0 0 0 0 0 0 0 177 0 364 0 END SMILES for NP0021532 (Zorbamycin B)[H]OC([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1=NC(=NC(N([H])[H])=C1C([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@@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(OC(=O)N([H])[H])[C@@]1([H])O[H])C1=C([H])N=C([H])N1[H])[C@]([H])(O[H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C1=NC(=C([H])S1)C1=NC(=C([H])S1)C(=O)N([H])C([H])([H])C([H])([H])C(=N[H])N([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0021532 (Zorbamycin B)InChI=1S/C54H81N19O21S2/c1-18-32(70-45(73-43(18)59)24(11-30(58)77)65-12-22(55)44(60)83)49(87)72-34(40(25-13-62-17-66-25)92-53-42(38(81)36(79)21(4)90-53)93-52-39(82)41(94-54(61)89)37(80)28(14-75)91-52)50(88)68-23(7-10-74)35(78)19(2)46(84)71-33(20(3)76)48(86)64-9-6-31-67-27(16-95-31)51-69-26(15-96-51)47(85)63-8-5-29(56)57/h13,15-17,19-24,28,33-42,52-53,65,74-76,78-82H,5-12,14,55H2,1-4H3,(H3,56,57)(H2,58,77)(H2,60,83)(H2,61,89)(H,62,66)(H,63,85)(H,64,86)(H,68,88)(H,71,84)(H,72,87)(H2,59,70,73)/t19-,20-,21+,22-,23+,24-,28+,33-,34-,35+,36+,37+,38-,39+,40-,41-,42-,52-,53-/m0/s1 3D Structure for NP0021532 (Zorbamycin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C54H81N19O21S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1396.4700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1395.52958 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5R,6R)-2-{[(2R,3S,4S,5S,6R)-2-[(1R,2S)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(1S,2R,3R)-1-{[(1S,2S)-1-{[2-(4-{4-[(2-carbamimidoylethyl)carbamoyl]-1,3-thiazol-2-yl}-1,3-thiazol-2-yl)ethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2,5-dihydroxy-1-methylpentan-3-yl]carbamoyl}-1-(1H-imidazol-5-yl)ethoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl carbamate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5R,6R)-2-{[(2R,3S,4S,5S,6R)-2-[(1R,2S)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(1S,2R,3R)-1-{[(1S,2S)-1-{[2-(4-{4-[(2-carbamimidoylethyl)carbamoyl]-1,3-thiazol-2-yl}-1,3-thiazol-2-yl)ethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2,5-dihydroxy-1-methylpentan-3-yl]carbamoyl}-1-(3H-imidazol-4-yl)ethoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl carbamate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(O)[C@H](NC(=O)C(C)C(O)C(CCO)NC(=O)[C@@H](NC(=O)C1=C(C)C(N)=NC(=N1)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](OC1OC(C)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)C1=CN=CN1)C(=O)NCCC1=NC(=CS1)C1=NC(=CS1)C(=O)NCCC(N)=N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H81N19O21S2/c1-18-32(70-45(73-43(18)59)24(11-30(58)77)65-12-22(55)44(60)83)49(87)72-34(40(25-13-62-17-66-25)92-53-42(38(81)36(79)21(4)90-53)93-52-39(82)41(94-54(61)89)37(80)28(14-75)91-52)50(88)68-23(7-10-74)35(78)19(2)46(84)71-33(20(3)76)48(86)64-9-6-31-67-27(16-95-31)51-69-26(15-96-51)47(85)63-8-5-29(56)57/h13,15-17,19-24,28,33-42,52-53,65,74-76,78-82H,5-12,14,55H2,1-4H3,(H3,56,57)(H2,58,77)(H2,60,83)(H2,61,89)(H,62,66)(H,63,85)(H,64,86)(H,68,88)(H,71,84)(H,72,87)(H2,59,70,73)/t19?,20?,21?,22-,23?,24-,28?,33-,34-,35?,36?,37?,38?,39?,40-,41?,42?,52?,53?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MBXBZPPTVVAPCU-KGVKYHRPSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA019536 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445458 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588539 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
