Showing NP-Card for Atratumycin (NP0019222)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 04:47:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:30:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0019222 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Atratumycin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Atratumycin is found in Streptomyces and Streptomyces atratus. It was first documented in 2019 (PMID: 30746943). Based on a literature review very few articles have been published on Atratumycin. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0019222 (Atratumycin)
Mrv1652307042107443D
180186 0 0 0 0 999 V2000
-10.0235 4.7728 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7148 5.5778 1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6413 6.5782 1.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5085 7.3404 2.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4425 7.1013 3.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5337 6.1192 3.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6600 5.3309 1.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5859 4.4220 1.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2178 3.8315 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0652 2.9216 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4535 2.7141 1.6544 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6866 2.3189 -0.5960 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5610 1.3984 -0.7826 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7697 1.6855 -2.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6980 0.6622 -2.8032 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1250 2.8358 -2.4063 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9962 3.5823 -1.9325 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4893 4.5765 -0.8900 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0371 3.8297 0.1423 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9679 2.7875 -1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4620 2.2009 -0.1698 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3913 2.6372 -1.5320 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4452 3.5972 -1.6252 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0908 4.8896 -2.2993 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2083 5.8554 -2.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0884 5.9689 -3.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0154 6.9044 -3.2206 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8073 7.4116 -2.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4239 8.3791 -1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9478 8.7050 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8444 8.0843 0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2214 7.1194 -0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6910 6.7741 -1.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1121 3.8093 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2310 4.1125 0.5956 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4281 3.7445 0.0692 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2782 2.5893 0.2978 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2681 1.5502 -0.7530 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7407 1.9809 -2.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2103 3.2882 -2.3336 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7415 1.1866 -3.0726 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1059 2.0454 1.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9182 2.2022 2.1404 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0367 1.4147 2.4810 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4182 1.1123 2.1096 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3748 2.1284 2.6670 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4623 2.1801 4.0418 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7094 2.0889 2.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7838 1.3473 2.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0128 1.3412 1.8525 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1920 2.1077 0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1442 2.8672 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9328 2.8627 0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7967 -0.2210 2.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2549 -0.2393 3.8404 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6932 -1.4562 1.9643 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5916 -2.5654 1.7118 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2226 -3.0141 0.3008 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9626 -2.2437 -0.0357 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4358 -1.8800 1.3028 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8121 -2.9889 2.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5650 -2.6275 3.3043 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4682 -4.2650 1.7317 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4315 -4.8559 0.8768 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1678 -5.6705 -0.1535 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0014 -6.6762 0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2252 -6.5736 -0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4642 -3.8795 0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8463 -2.6495 0.6447 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2543 -3.9435 -0.2624 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8577 -4.3229 -1.5880 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1524 -5.3822 -1.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2965 -6.4940 -2.1985 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4905 -5.4079 -1.3013 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1428 -5.0167 -0.0872 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5871 -5.8163 1.0485 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7250 -7.2968 0.9777 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0501 -7.9486 2.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1654 -7.7782 1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6277 -5.1489 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0366 -6.0142 -1.1293 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6204 -4.4363 0.4324 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0652 -3.0795 0.2631 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5771 -3.1016 0.3244 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2222 -3.9477 -0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5009 -5.2923 -0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0954 -6.1084 -1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4340 -5.6067 -2.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0436 -6.4407 -3.5766 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1806 -4.2883 -2.9185 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5804 -3.4989 -1.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4816 -2.3240 -0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0198 -3.0023 -1.8149 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3884 -0.9710 -0.8860 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3140 0.0473 -0.9473 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0995 0.0887 -2.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5457 5.1854 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1662 4.8199 -0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8447 3.7190 0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4788 6.7560 0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2259 8.1142 2.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3319 7.7041 4.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7142 5.9702 3.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9407 4.1429 2.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7415 4.0372 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2197 2.5091 -1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9733 1.2481 0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5446 3.2916 -3.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5317 4.1799 -2.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6588 5.1508 -0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3031 5.2073 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7993 4.1436 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6648 1.6179 -1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2159 3.1417 -2.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7562 4.6839 -3.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2693 5.4320 -1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9958 5.3858 -4.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7935 7.1774 -3.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3131 8.9213 -1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4177 9.4652 0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4673 8.3419 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3458 6.6672 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 4.7074 0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3620 2.9632 0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7098 0.5858 -0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1704 1.3058 -0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9512 3.7929 -3.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8235 3.7491 -1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7736 1.1099 3.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4687 1.1565 1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9822 3.1804 2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3602 1.9437 4.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6591 0.7383 3.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8000 0.7093 2.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1644 2.1029 0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2939 3.4760 -0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1164 3.4810 0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6546 -2.3270 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4618 -3.3834 2.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0003 -2.6969 -0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0314 -4.0967 0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1840 -1.2953 -0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2591 -2.7868 -0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7993 -0.9727 1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0609 -5.0490 2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9068 -5.6576 1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8916 -5.1324 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4765 -6.9746 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0109 -6.2338 0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1729 -7.5428 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1193 -6.2874 -1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2625 -6.5641 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5559 -7.6388 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3765 -3.6108 0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7932 -8.1728 2.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1350 -5.0053 1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7668 -2.5222 1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8149 -3.5866 1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0228 -2.0951 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2503 -5.7270 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.4350 -3.8472 -3.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3736 -2.4659 -2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9861 -0.0029 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0118 1.0196 -2.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1660 -0.0628 -1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8263 -0.8078 -2.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
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7 2 1 0 0 0 0
95 13 1 0 0 0 0
33 25 1 0 0 0 0
53 48 1 0 0 0 0
60 56 1 0 0 0 0
91 85 1 0 0 0 0
33 28 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
3100 1 0 0 0 0
4101 1 0 0 0 0
5102 1 0 0 0 0
6103 1 0 0 0 0
8104 1 0 0 0 0
9105 1 0 0 0 0
12106 1 0 0 0 0
13107 1 1 0 0 0
16108 1 0 0 0 0
17109 1 6 0 0 0
18110 1 0 0 0 0
18111 1 0 0 0 0
19112 1 0 0 0 0
22113 1 0 0 0 0
23114 1 6 0 0 0
24115 1 0 0 0 0
24116 1 0 0 0 0
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27118 1 0 0 0 0
29119 1 0 0 0 0
30120 1 0 0 0 0
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36123 1 0 0 0 0
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M END
3D MOL for NP0019222 (Atratumycin)
RDKit 3D
180186 0 0 0 0 0 0 0 0999 V2000
-10.0235 4.7728 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7148 5.5778 1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6413 6.5782 1.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5085 7.3404 2.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4425 7.1013 3.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5337 6.1192 3.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6600 5.3309 1.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5859 4.4220 1.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2178 3.8315 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0652 2.9216 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4535 2.7141 1.6544 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6866 2.3189 -0.5960 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5610 1.3984 -0.7826 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7697 1.6855 -2.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6980 0.6622 -2.8032 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1250 2.8358 -2.4063 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9962 3.5823 -1.9325 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4893 4.5765 -0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0371 3.8297 0.1423 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9679 2.7875 -1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4620 2.2009 -0.1698 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3913 2.6372 -1.5320 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4452 3.5972 -1.6252 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0908 4.8896 -2.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2083 5.8554 -2.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0884 5.9689 -3.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0154 6.9044 -3.2206 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8073 7.4116 -2.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.9478 8.7050 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2214 7.1194 -0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6910 6.7741 -1.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2310 4.1125 0.5956 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.2782 2.5893 0.2978 C 0 0 2 0 0 0 0 0 0 0 0 0
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11.0128 1.3412 1.8525 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.8000 0.7093 2.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.1193 -6.2874 -1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3765 -3.6108 0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
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96178 1 0
96179 1 0
96180 1 0
M END
3D SDF for NP0019222 (Atratumycin)
Mrv1652307042107443D
180186 0 0 0 0 999 V2000
-10.0235 4.7728 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7148 5.5778 1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6413 6.5782 1.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5085 7.3404 2.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4425 7.1013 3.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5337 6.1192 3.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6600 5.3309 1.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5859 4.4220 1.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2178 3.8315 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0652 2.9216 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4535 2.7141 1.6544 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7697 1.6855 -2.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6980 0.6622 -2.8032 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1250 2.8358 -2.4063 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9962 3.5823 -1.9325 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4893 4.5765 -0.8900 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0371 3.8297 0.1423 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.3913 2.6372 -1.5320 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4452 3.5972 -1.6252 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0908 4.8896 -2.2993 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2083 5.8554 -2.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0884 5.9689 -3.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8073 7.4116 -2.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.9478 8.7050 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1121 3.8093 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2310 4.1125 0.5956 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4281 3.7445 0.0692 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2782 2.5893 0.2978 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.1059 2.0454 1.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9182 2.2022 2.1404 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0367 1.4147 2.4810 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4182 1.1123 2.1096 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3748 2.1284 2.6670 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4623 2.1801 4.0418 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7094 2.0889 2.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7838 1.3473 2.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0128 1.3412 1.8525 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1920 2.1077 0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1442 2.8672 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.2549 -0.2393 3.8404 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6932 -1.4562 1.9643 N 0 0 0 0 0 0 0 0 0 0 0 0
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5.4358 -1.8800 1.3028 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8121 -2.9889 2.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5650 -2.6275 3.3043 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.4315 -4.8559 0.8768 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.2252 -6.5736 -0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4642 -3.8795 0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2543 -3.9435 -0.2624 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8577 -4.3229 -1.5880 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.2965 -6.4940 -2.1985 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4905 -5.4079 -1.3013 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1428 -5.0167 -0.0872 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.3140 0.0473 -0.9473 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0995 0.0887 -2.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5457 5.1854 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1662 4.8199 -0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8447 3.7190 0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9733 1.2481 0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5317 4.1799 -2.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3031 5.2073 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7993 4.1436 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6648 1.6179 -1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2159 3.1417 -2.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7562 4.6839 -3.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2693 5.4320 -1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9958 5.3858 -4.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7935 7.1774 -3.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3131 8.9213 -1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4177 9.4652 0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4673 8.3419 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3458 6.6672 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 4.7074 0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3620 2.9632 0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7098 0.5858 -0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1704 1.3058 -0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9512 3.7929 -3.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8235 3.7491 -1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7736 1.1099 3.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4687 1.1565 1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9822 3.1804 2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3602 1.9437 4.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6591 0.7383 3.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8000 0.7093 2.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1644 2.1029 0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2939 3.4760 -0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1164 3.4810 0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6546 -2.3270 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4618 -3.3834 2.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0003 -2.6969 -0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0314 -4.0967 0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1840 -1.2953 -0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2591 -2.7868 -0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7993 -0.9727 1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0609 -5.0490 2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9068 -5.6576 1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8916 -5.1324 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4765 -6.9746 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0109 -6.2338 0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1729 -7.5428 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1193 -6.2874 -1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2625 -6.5641 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5559 -7.6388 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3765 -3.6108 0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7009 -4.4729 -2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3697 -3.3761 -2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1567 -5.7932 -2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9337 -3.9365 0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4857 -5.6023 1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9985 -5.4873 2.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2606 -7.7169 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7932 -8.1728 2.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6306 -8.9507 1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2536 -7.3426 2.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4951 -8.2793 0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7874 -6.9454 1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2831 -8.5632 1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1350 -5.0053 1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7668 -2.5222 1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8149 -3.5866 1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0228 -2.0951 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2503 -5.7270 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3183 -7.1441 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2391 -7.4139 -3.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4350 -3.8472 -3.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3736 -2.4659 -2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9861 -0.0029 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0118 1.0196 -2.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1660 -0.0628 -1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8263 -0.8078 -2.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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84 85 1 0 0 0 0
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7 2 1 0 0 0 0
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33 25 1 0 0 0 0
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60 56 1 0 0 0 0
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33 28 1 0 0 0 0
1 97 1 0 0 0 0
1 98 1 0 0 0 0
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4101 1 0 0 0 0
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6103 1 0 0 0 0
8104 1 0 0 0 0
9105 1 0 0 0 0
12106 1 0 0 0 0
13107 1 1 0 0 0
16108 1 0 0 0 0
17109 1 6 0 0 0
18110 1 0 0 0 0
18111 1 0 0 0 0
19112 1 0 0 0 0
22113 1 0 0 0 0
23114 1 6 0 0 0
24115 1 0 0 0 0
24116 1 0 0 0 0
26117 1 0 0 0 0
27118 1 0 0 0 0
29119 1 0 0 0 0
30120 1 0 0 0 0
31121 1 0 0 0 0
32122 1 0 0 0 0
36123 1 0 0 0 0
37124 1 1 0 0 0
38125 1 0 0 0 0
38126 1 0 0 0 0
40127 1 0 0 0 0
40128 1 0 0 0 0
44129 1 0 0 0 0
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50134 1 0 0 0 0
51135 1 0 0 0 0
52136 1 0 0 0 0
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57138 1 0 0 0 0
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60144 1 6 0 0 0
63145 1 0 0 0 0
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66150 1 0 0 0 0
67151 1 0 0 0 0
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70154 1 0 0 0 0
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82168 1 0 0 0 0
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86172 1 0 0 0 0
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89174 1 0 0 0 0
90175 1 0 0 0 0
91176 1 0 0 0 0
95177 1 1 0 0 0
96178 1 0 0 0 0
96179 1 0 0 0 0
96180 1 0 0 0 0
M END
> <DATABASE_ID>
NP0019222
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(\[H])=C(/[H])C3=C([H])C([H])=C([H])C([H])=C3C([H])([H])[H])[C@]([H])(OC1=O)C([H])([H])[H])C([H])([H])O[H])C([H])([H])C1=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C13)C([H])([H])C(=O)N([H])[H])[C@@]([H])(O[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C68H84N12O16/c1-36(2)29-47-60(87)75-50(30-40-22-25-44(82)26-23-40)68(95)96-39(6)57(77-54(84)27-24-41-16-11-10-15-38(41)5)66(93)76-51(35-81)63(90)73-48(31-43-33-70-46-20-13-12-19-45(43)46)61(88)74-49(32-53(69)83)62(89)79-58(59(86)42-17-8-7-9-18-42)67(94)80-28-14-21-52(80)64(91)78-56(37(3)4)65(92)71-34-55(85)72-47/h7-13,15-20,22-27,33,36-37,39,47-52,56-59,70,81-82,86H,14,21,28-32,34-35H2,1-6H3,(H2,69,83)(H,71,92)(H,72,85)(H,73,90)(H,74,88)(H,75,87)(H,76,93)(H,77,84)(H,78,91)(H,79,89)/b27-24+/t39-,47-,48+,49-,50-,51+,52+,56-,57+,58+,59+/m1/s1
> <INCHI_KEY>
UFPVKIKINBECRQ-CNSCIBEJSA-N
> <FORMULA>
C68H84N12O16
> <MOLECULAR_WEIGHT>
1325.488
> <EXACT_MASS>
1324.612824673
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
180
> <JCHEM_AVERAGE_POLARIZABILITY>
139.30707987995845
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E)-N-[(3R,9R,12R,15R,16S,19S,22S,25R,28S,33aS)-25-(carbamoylmethyl)-28-[(S)-hydroxy(phenyl)methyl]-19-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-22-[(1H-indol-3-yl)methyl]-15-methyl-9-(2-methylpropyl)-1,4,7,10,13,17,20,23,26,29-decaoxo-3-(propan-2-yl)-dotriacontahydropyrrolo[2,1-o]1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-16-yl]-3-(2-methylphenyl)prop-2-enamide
> <ALOGPS_LOGP>
2.46
> <JCHEM_LOGP>
0.513475708666663
> <ALOGPS_LOGS>
-4.75
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.212358406993035
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.494472549290279
> <JCHEM_PKA_STRONGEST_BASIC>
-5.958332279440371
> <JCHEM_POLAR_SURFACE_AREA>
428.07999999999987
> <JCHEM_REFRACTIVITY>
346.94300000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.33e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-[(3R,9R,12R,15R,16S,19S,22S,25R,28S,33aS)-25-(carbamoylmethyl)-28-[(S)-hydroxy(phenyl)methyl]-19-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-3-isopropyl-15-methyl-9-(2-methylpropyl)-1,4,7,10,13,17,20,23,26,29-decaoxo-docosahydropyrrolo[2,1-o]1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-16-yl]-3-(2-methylphenyl)prop-2-enamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0019222 (Atratumycin)
RDKit 3D
180186 0 0 0 0 0 0 0 0999 V2000
-10.0235 4.7728 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7148 5.5778 1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6413 6.5782 1.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5085 7.3404 2.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4425 7.1013 3.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5337 6.1192 3.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6600 5.3309 1.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5859 4.4220 1.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2178 3.8315 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0652 2.9216 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4535 2.7141 1.6544 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6866 2.3189 -0.5960 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5610 1.3984 -0.7826 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7697 1.6855 -2.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6980 0.6622 -2.8032 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1250 2.8358 -2.4063 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9962 3.5823 -1.9325 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4893 4.5765 -0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0371 3.8297 0.1423 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9679 2.7875 -1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4620 2.2009 -0.1698 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3913 2.6372 -1.5320 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4452 3.5972 -1.6252 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0908 4.8896 -2.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2083 5.8554 -2.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0884 5.9689 -3.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0154 6.9044 -3.2206 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8073 7.4116 -2.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4239 8.3791 -1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9478 8.7050 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8444 8.0843 0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2214 7.1194 -0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6910 6.7741 -1.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1121 3.8093 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2310 4.1125 0.5956 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4281 3.7445 0.0692 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2782 2.5893 0.2978 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2681 1.5502 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7407 1.9809 -2.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2103 3.2882 -2.3336 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7415 1.1866 -3.0726 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1059 2.0454 1.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9182 2.2022 2.1404 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0367 1.4147 2.4810 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4182 1.1123 2.1096 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3748 2.1284 2.6670 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4623 2.1801 4.0418 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7094 2.0889 2.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7838 1.3473 2.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0128 1.3412 1.8525 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1920 2.1077 0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1442 2.8672 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9328 2.8627 0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7967 -0.2210 2.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2549 -0.2393 3.8404 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6932 -1.4562 1.9643 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5916 -2.5654 1.7118 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2226 -3.0141 0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9626 -2.2437 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4358 -1.8800 1.3028 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8121 -2.9889 2.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5650 -2.6275 3.3043 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4682 -4.2650 1.7317 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4315 -4.8559 0.8768 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1678 -5.6705 -0.1535 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0014 -6.6762 0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2252 -6.5736 -0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4642 -3.8795 0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8463 -2.6495 0.6447 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2543 -3.9435 -0.2624 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8577 -4.3229 -1.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1524 -5.3822 -1.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2965 -6.4940 -2.1985 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1428 -5.0167 -0.0872 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0019222 (Atratumycin)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -10.024 4.773 -0.041 0.00 0.00 C+0 HETATM 2 C UNK 0 -9.715 5.578 1.154 0.00 0.00 C+0 HETATM 3 C UNK 0 -10.641 6.578 1.468 0.00 0.00 C+0 HETATM 4 C UNK 0 -10.508 7.340 2.593 0.00 0.00 C+0 HETATM 5 C UNK 0 -9.443 7.101 3.414 0.00 0.00 C+0 HETATM 6 C UNK 0 -8.534 6.119 3.103 0.00 0.00 C+0 HETATM 7 C UNK 0 -8.660 5.331 1.945 0.00 0.00 C+0 HETATM 8 C UNK 0 -7.586 4.422 1.695 0.00 0.00 C+0 HETATM 9 C UNK 0 -7.218 3.832 0.601 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.065 2.922 0.592 0.00 0.00 C+0 HETATM 11 O UNK 0 -5.454 2.714 1.654 0.00 0.00 O+0 HETATM 12 N UNK 0 -5.687 2.319 -0.596 0.00 0.00 N+0 HETATM 13 C UNK 0 -4.561 1.398 -0.783 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.770 1.686 -2.005 0.00 0.00 C+0 HETATM 15 O UNK 0 -3.698 0.662 -2.803 0.00 0.00 O+0 HETATM 16 N UNK 0 -3.125 2.836 -2.406 0.00 0.00 N+0 HETATM 17 C UNK 0 -1.996 3.582 -1.933 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.489 4.577 -0.890 0.00 0.00 C+0 HETATM 19 O UNK 0 -3.037 3.830 0.142 0.00 0.00 O+0 HETATM 20 C UNK 0 -0.968 2.788 -1.204 0.00 0.00 C+0 HETATM 21 O UNK 0 -1.462 2.201 -0.170 0.00 0.00 O+0 HETATM 22 N UNK 0 0.391 2.637 -1.532 0.00 0.00 N+0 HETATM 23 C UNK 0 1.445 3.597 -1.625 0.00 0.00 C+0 HETATM 24 C UNK 0 1.091 4.890 -2.299 0.00 0.00 C+0 HETATM 25 C UNK 0 2.208 5.855 -2.384 0.00 0.00 C+0 HETATM 26 C UNK 0 3.088 5.969 -3.493 0.00 0.00 C+0 HETATM 27 N UNK 0 4.015 6.904 -3.221 0.00 0.00 N+0 HETATM 28 C UNK 0 3.807 7.412 -2.021 0.00 0.00 C+0 HETATM 29 C UNK 0 4.424 8.379 -1.260 0.00 0.00 C+0 HETATM 30 C UNK 0 3.948 8.705 -0.011 0.00 0.00 C+0 HETATM 31 C UNK 0 2.844 8.084 0.525 0.00 0.00 C+0 HETATM 32 C UNK 0 2.221 7.119 -0.223 0.00 0.00 C+0 HETATM 33 C UNK 0 2.691 6.774 -1.489 0.00 0.00 C+0 HETATM 34 C UNK 0 2.112 3.809 -0.322 0.00 0.00 C+0 HETATM 35 O UNK 0 1.231 4.112 0.596 0.00 0.00 O+0 HETATM 36 N UNK 0 3.428 3.744 0.069 0.00 0.00 N+0 HETATM 37 C UNK 0 4.278 2.589 0.298 0.00 0.00 C+0 HETATM 38 C UNK 0 4.268 1.550 -0.753 0.00 0.00 C+0 HETATM 39 C UNK 0 4.741 1.981 -2.093 0.00 0.00 C+0 HETATM 40 N UNK 0 5.210 3.288 -2.334 0.00 0.00 N+0 HETATM 41 O UNK 0 4.742 1.187 -3.073 0.00 0.00 O+0 HETATM 42 C UNK 0 4.106 2.045 1.676 0.00 0.00 C+0 HETATM 43 O UNK 0 2.918 2.202 2.140 0.00 0.00 O+0 HETATM 44 N UNK 0 5.037 1.415 2.481 0.00 0.00 N+0 HETATM 45 C UNK 0 6.418 1.112 2.110 0.00 0.00 C+0 HETATM 46 C UNK 0 7.375 2.128 2.667 0.00 0.00 C+0 HETATM 47 O UNK 0 7.462 2.180 4.042 0.00 0.00 O+0 HETATM 48 C UNK 0 8.709 2.089 2.045 0.00 0.00 C+0 HETATM 49 C UNK 0 9.784 1.347 2.482 0.00 0.00 C+0 HETATM 50 C UNK 0 11.013 1.341 1.853 0.00 0.00 C+0 HETATM 51 C UNK 0 11.192 2.108 0.735 0.00 0.00 C+0 HETATM 52 C UNK 0 10.144 2.867 0.261 0.00 0.00 C+0 HETATM 53 C UNK 0 8.933 2.863 0.893 0.00 0.00 C+0 HETATM 54 C UNK 0 6.797 -0.221 2.649 0.00 0.00 C+0 HETATM 55 O UNK 0 7.255 -0.239 3.840 0.00 0.00 O+0 HETATM 56 N UNK 0 6.693 -1.456 1.964 0.00 0.00 N+0 HETATM 57 C UNK 0 7.592 -2.565 1.712 0.00 0.00 C+0 HETATM 58 C UNK 0 7.223 -3.014 0.301 0.00 0.00 C+0 HETATM 59 C UNK 0 5.963 -2.244 -0.036 0.00 0.00 C+0 HETATM 60 C UNK 0 5.436 -1.880 1.303 0.00 0.00 C+0 HETATM 61 C UNK 0 4.812 -2.989 2.070 0.00 0.00 C+0 HETATM 62 O UNK 0 4.565 -2.628 3.304 0.00 0.00 O+0 HETATM 63 N UNK 0 4.468 -4.265 1.732 0.00 0.00 N+0 HETATM 64 C UNK 0 3.432 -4.856 0.877 0.00 0.00 C+0 HETATM 65 C UNK 0 4.168 -5.670 -0.154 0.00 0.00 C+0 HETATM 66 C UNK 0 5.001 -6.676 0.683 0.00 0.00 C+0 HETATM 67 C UNK 0 3.225 -6.574 -0.932 0.00 0.00 C+0 HETATM 68 C UNK 0 2.464 -3.880 0.391 0.00 0.00 C+0 HETATM 69 O UNK 0 2.846 -2.650 0.645 0.00 0.00 O+0 HETATM 70 N UNK 0 1.254 -3.943 -0.262 0.00 0.00 N+0 HETATM 71 C UNK 0 0.858 -4.323 -1.588 0.00 0.00 C+0 HETATM 72 C UNK 0 -0.152 -5.382 -1.674 0.00 0.00 C+0 HETATM 73 O UNK 0 0.297 -6.494 -2.199 0.00 0.00 O+0 HETATM 74 N UNK 0 -1.490 -5.408 -1.301 0.00 0.00 N+0 HETATM 75 C UNK 0 -2.143 -5.017 -0.087 0.00 0.00 C+0 HETATM 76 C UNK 0 -1.587 -5.816 1.048 0.00 0.00 C+0 HETATM 77 C UNK 0 -1.725 -7.297 0.978 0.00 0.00 C+0 HETATM 78 C UNK 0 -1.050 -7.949 2.198 0.00 0.00 C+0 HETATM 79 C UNK 0 -3.165 -7.778 1.038 0.00 0.00 C+0 HETATM 80 C UNK 0 -3.628 -5.149 -0.256 0.00 0.00 C+0 HETATM 81 O UNK 0 -4.037 -6.014 -1.129 0.00 0.00 O+0 HETATM 82 N UNK 0 -4.620 -4.436 0.432 0.00 0.00 N+0 HETATM 83 C UNK 0 -5.065 -3.079 0.263 0.00 0.00 C+0 HETATM 84 C UNK 0 -6.577 -3.102 0.324 0.00 0.00 C+0 HETATM 85 C UNK 0 -7.222 -3.948 -0.700 0.00 0.00 C+0 HETATM 86 C UNK 0 -7.501 -5.292 -0.440 0.00 0.00 C+0 HETATM 87 C UNK 0 -8.095 -6.108 -1.378 0.00 0.00 C+0 HETATM 88 C UNK 0 -8.434 -5.607 -2.612 0.00 0.00 C+0 HETATM 89 O UNK 0 -9.044 -6.441 -3.577 0.00 0.00 O+0 HETATM 90 C UNK 0 -8.181 -4.288 -2.918 0.00 0.00 C+0 HETATM 91 C UNK 0 -7.580 -3.499 -1.948 0.00 0.00 C+0 HETATM 92 C UNK 0 -4.482 -2.324 -0.831 0.00 0.00 C+0 HETATM 93 O UNK 0 -4.020 -3.002 -1.815 0.00 0.00 O+0 HETATM 94 O UNK 0 -4.388 -0.971 -0.886 0.00 0.00 O+0 HETATM 95 C UNK 0 -5.314 0.047 -0.947 0.00 0.00 C+0 HETATM 96 C UNK 0 -6.099 0.089 -2.248 0.00 0.00 C+0 HETATM 97 H UNK 0 -9.546 5.185 -0.925 0.00 0.00 H+0 HETATM 98 H UNK 0 -11.166 4.820 -0.219 0.00 0.00 H+0 HETATM 99 H UNK 0 -9.845 3.719 0.172 0.00 0.00 H+0 HETATM 100 H UNK 0 -11.479 6.756 0.810 0.00 0.00 H+0 HETATM 101 H UNK 0 -11.226 8.114 2.831 0.00 0.00 H+0 HETATM 102 H UNK 0 -9.332 7.704 4.314 0.00 0.00 H+0 HETATM 103 H UNK 0 -7.714 5.970 3.778 0.00 0.00 H+0 HETATM 104 H UNK 0 -6.941 4.143 2.575 0.00 0.00 H+0 HETATM 105 H UNK 0 -7.742 4.037 -0.315 0.00 0.00 H+0 HETATM 106 H UNK 0 -6.220 2.509 -1.474 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.973 1.248 0.127 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.545 3.292 -3.300 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.532 4.180 -2.755 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.659 5.151 -0.468 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.303 5.207 -1.310 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.799 4.144 1.028 0.00 0.00 H+0 HETATM 113 H UNK 0 0.665 1.618 -1.727 0.00 0.00 H+0 HETATM 114 H UNK 0 2.216 3.142 -2.312 0.00 0.00 H+0 HETATM 115 H UNK 0 0.756 4.684 -3.354 0.00 0.00 H+0 HETATM 116 H UNK 0 0.269 5.432 -1.823 0.00 0.00 H+0 HETATM 117 H UNK 0 2.996 5.386 -4.380 0.00 0.00 H+0 HETATM 118 H UNK 0 4.793 7.177 -3.889 0.00 0.00 H+0 HETATM 119 H UNK 0 5.313 8.921 -1.624 0.00 0.00 H+0 HETATM 120 H UNK 0 4.418 9.465 0.608 0.00 0.00 H+0 HETATM 121 H UNK 0 2.467 8.342 1.516 0.00 0.00 H+0 HETATM 122 H UNK 0 1.346 6.667 0.208 0.00 0.00 H+0 HETATM 123 H UNK 0 3.891 4.707 0.260 0.00 0.00 H+0 HETATM 124 H UNK 0 5.362 2.963 0.322 0.00 0.00 H+0 HETATM 125 H UNK 0 4.710 0.586 -0.457 0.00 0.00 H+0 HETATM 126 H UNK 0 3.170 1.306 -0.940 0.00 0.00 H+0 HETATM 127 H UNK 0 4.951 3.793 -3.200 0.00 0.00 H+0 HETATM 128 H UNK 0 5.824 3.749 -1.641 0.00 0.00 H+0 HETATM 129 H UNK 0 4.774 1.110 3.445 0.00 0.00 H+0 HETATM 130 H UNK 0 6.469 1.157 1.011 0.00 0.00 H+0 HETATM 131 H UNK 0 6.982 3.180 2.408 0.00 0.00 H+0 HETATM 132 H UNK 0 8.360 1.944 4.360 0.00 0.00 H+0 HETATM 133 H UNK 0 9.659 0.738 3.377 0.00 0.00 H+0 HETATM 134 H UNK 0 11.800 0.709 2.288 0.00 0.00 H+0 HETATM 135 H UNK 0 12.164 2.103 0.238 0.00 0.00 H+0 HETATM 136 H UNK 0 10.294 3.476 -0.629 0.00 0.00 H+0 HETATM 137 H UNK 0 8.116 3.481 0.492 0.00 0.00 H+0 HETATM 138 H UNK 0 8.655 -2.327 1.698 0.00 0.00 H+0 HETATM 139 H UNK 0 7.462 -3.383 2.451 0.00 0.00 H+0 HETATM 140 H UNK 0 8.000 -2.697 -0.428 0.00 0.00 H+0 HETATM 141 H UNK 0 7.031 -4.097 0.241 0.00 0.00 H+0 HETATM 142 H UNK 0 6.184 -1.295 -0.568 0.00 0.00 H+0 HETATM 143 H UNK 0 5.259 -2.787 -0.686 0.00 0.00 H+0 HETATM 144 H UNK 0 4.799 -0.973 1.286 0.00 0.00 H+0 HETATM 145 H UNK 0 5.061 -5.049 2.186 0.00 0.00 H+0 HETATM 146 H UNK 0 2.907 -5.658 1.506 0.00 0.00 H+0 HETATM 147 H UNK 0 4.892 -5.132 -0.768 0.00 0.00 H+0 HETATM 148 H UNK 0 4.476 -6.975 1.587 0.00 0.00 H+0 HETATM 149 H UNK 0 6.011 -6.234 0.845 0.00 0.00 H+0 HETATM 150 H UNK 0 5.173 -7.543 0.014 0.00 0.00 H+0 HETATM 151 H UNK 0 3.119 -6.287 -1.981 0.00 0.00 H+0 HETATM 152 H UNK 0 2.263 -6.564 -0.418 0.00 0.00 H+0 HETATM 153 H UNK 0 3.556 -7.639 -0.944 0.00 0.00 H+0 HETATM 154 H UNK 0 0.377 -3.611 0.300 0.00 0.00 H+0 HETATM 155 H UNK 0 1.701 -4.473 -2.301 0.00 0.00 H+0 HETATM 156 H UNK 0 0.370 -3.376 -2.042 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.157 -5.793 -2.062 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.934 -3.937 0.159 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.486 -5.602 1.103 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.999 -5.487 2.037 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.261 -7.717 0.092 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.793 -8.173 2.989 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.631 -8.951 1.886 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.254 -7.343 2.618 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.495 -8.279 0.128 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.787 -6.945 1.392 0.00 0.00 H+0 HETATM 167 H UNK 0 -3.283 -8.563 1.859 0.00 0.00 H+0 HETATM 168 H UNK 0 -5.135 -5.005 1.196 0.00 0.00 H+0 HETATM 169 H UNK 0 -4.767 -2.522 1.213 0.00 0.00 H+0 HETATM 170 H UNK 0 -6.815 -3.587 1.318 0.00 0.00 H+0 HETATM 171 H UNK 0 -7.023 -2.095 0.408 0.00 0.00 H+0 HETATM 172 H UNK 0 -7.250 -5.727 0.536 0.00 0.00 H+0 HETATM 173 H UNK 0 -8.318 -7.144 -1.198 0.00 0.00 H+0 HETATM 174 H UNK 0 -9.239 -7.414 -3.380 0.00 0.00 H+0 HETATM 175 H UNK 0 -8.435 -3.847 -3.896 0.00 0.00 H+0 HETATM 176 H UNK 0 -7.374 -2.466 -2.155 0.00 0.00 H+0 HETATM 177 H UNK 0 -5.986 -0.003 -0.070 0.00 0.00 H+0 HETATM 178 H UNK 0 -6.012 1.020 -2.801 0.00 0.00 H+0 HETATM 179 H UNK 0 -7.166 -0.063 -1.989 0.00 0.00 H+0 HETATM 180 H UNK 0 -5.826 -0.808 -2.889 0.00 0.00 H+0 CONECT 1 2 97 98 99 CONECT 2 1 3 7 CONECT 3 2 4 100 CONECT 4 3 5 101 CONECT 5 4 6 102 CONECT 6 5 7 103 CONECT 7 6 8 2 CONECT 8 7 9 104 CONECT 9 8 10 105 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 106 CONECT 13 12 14 95 107 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 108 CONECT 17 16 18 20 109 CONECT 18 17 19 110 111 CONECT 19 18 112 CONECT 20 17 21 22 CONECT 21 20 CONECT 22 20 23 113 CONECT 23 22 24 34 114 CONECT 24 23 25 115 116 CONECT 25 24 26 33 CONECT 26 25 27 117 CONECT 27 26 28 118 CONECT 28 27 29 33 CONECT 29 28 30 119 CONECT 30 29 31 120 CONECT 31 30 32 121 CONECT 32 31 33 122 CONECT 33 32 25 28 CONECT 34 23 35 36 CONECT 35 34 CONECT 36 34 37 123 CONECT 37 36 38 42 124 CONECT 38 37 39 125 126 CONECT 39 38 40 41 CONECT 40 39 127 128 CONECT 41 39 CONECT 42 37 43 44 CONECT 43 42 CONECT 44 42 45 129 CONECT 45 44 46 54 130 CONECT 46 45 47 48 131 CONECT 47 46 132 CONECT 48 46 49 53 CONECT 49 48 50 133 CONECT 50 49 51 134 CONECT 51 50 52 135 CONECT 52 51 53 136 CONECT 53 52 48 137 CONECT 54 45 55 56 CONECT 55 54 CONECT 56 54 57 60 CONECT 57 56 58 138 139 CONECT 58 57 59 140 141 CONECT 59 58 60 142 143 CONECT 60 59 61 56 144 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 145 CONECT 64 63 65 68 146 CONECT 65 64 66 67 147 CONECT 66 65 148 149 150 CONECT 67 65 151 152 153 CONECT 68 64 69 70 CONECT 69 68 CONECT 70 68 71 154 CONECT 71 70 72 155 156 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 157 CONECT 75 74 76 80 158 CONECT 76 75 77 159 160 CONECT 77 76 78 79 161 CONECT 78 77 162 163 164 CONECT 79 77 165 166 167 CONECT 80 75 81 82 CONECT 81 80 CONECT 82 80 83 168 CONECT 83 82 84 92 169 CONECT 84 83 85 170 171 CONECT 85 84 86 91 CONECT 86 85 87 172 CONECT 87 86 88 173 CONECT 88 87 89 90 CONECT 89 88 174 CONECT 90 88 91 175 CONECT 91 90 85 176 CONECT 92 83 93 94 CONECT 93 92 CONECT 94 92 95 CONECT 95 94 96 13 177 CONECT 96 95 178 179 180 CONECT 97 1 CONECT 98 1 CONECT 99 1 CONECT 100 3 CONECT 101 4 CONECT 102 5 CONECT 103 6 CONECT 104 8 CONECT 105 9 CONECT 106 12 CONECT 107 13 CONECT 108 16 CONECT 109 17 CONECT 110 18 CONECT 111 18 CONECT 112 19 CONECT 113 22 CONECT 114 23 CONECT 115 24 CONECT 116 24 CONECT 117 26 CONECT 118 27 CONECT 119 29 CONECT 120 30 CONECT 121 31 CONECT 122 32 CONECT 123 36 CONECT 124 37 CONECT 125 38 CONECT 126 38 CONECT 127 40 CONECT 128 40 CONECT 129 44 CONECT 130 45 CONECT 131 46 CONECT 132 47 CONECT 133 49 CONECT 134 50 CONECT 135 51 CONECT 136 52 CONECT 137 53 CONECT 138 57 CONECT 139 57 CONECT 140 58 CONECT 141 58 CONECT 142 59 CONECT 143 59 CONECT 144 60 CONECT 145 63 CONECT 146 64 CONECT 147 65 CONECT 148 66 CONECT 149 66 CONECT 150 66 CONECT 151 67 CONECT 152 67 CONECT 153 67 CONECT 154 70 CONECT 155 71 CONECT 156 71 CONECT 157 74 CONECT 158 75 CONECT 159 76 CONECT 160 76 CONECT 161 77 CONECT 162 78 CONECT 163 78 CONECT 164 78 CONECT 165 79 CONECT 166 79 CONECT 167 79 CONECT 168 82 CONECT 169 83 CONECT 170 84 CONECT 171 84 CONECT 172 86 CONECT 173 87 CONECT 174 89 CONECT 175 90 CONECT 176 91 CONECT 177 95 CONECT 178 96 CONECT 179 96 CONECT 180 96 MASTER 0 0 0 0 0 0 0 0 180 0 372 0 END SMILES for NP0019222 (Atratumycin)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(\[H])=C(/[H])C3=C([H])C([H])=C([H])C([H])=C3C([H])([H])[H])[C@]([H])(OC1=O)C([H])([H])[H])C([H])([H])O[H])C([H])([H])C1=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C13)C([H])([H])C(=O)N([H])[H])[C@@]([H])(O[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0019222 (Atratumycin)InChI=1S/C68H84N12O16/c1-36(2)29-47-60(87)75-50(30-40-22-25-44(82)26-23-40)68(95)96-39(6)57(77-54(84)27-24-41-16-11-10-15-38(41)5)66(93)76-51(35-81)63(90)73-48(31-43-33-70-46-20-13-12-19-45(43)46)61(88)74-49(32-53(69)83)62(89)79-58(59(86)42-17-8-7-9-18-42)67(94)80-28-14-21-52(80)64(91)78-56(37(3)4)65(92)71-34-55(85)72-47/h7-13,15-20,22-27,33,36-37,39,47-52,56-59,70,81-82,86H,14,21,28-32,34-35H2,1-6H3,(H2,69,83)(H,71,92)(H,72,85)(H,73,90)(H,74,88)(H,75,87)(H,76,93)(H,77,84)(H,78,91)(H,79,89)/b27-24+/t39-,47-,48+,49-,50-,51+,52+,56-,57+,58+,59+/m1/s1 3D Structure for NP0019222 (Atratumycin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C68H84N12O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1325.4880 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1324.61282 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2E)-N-[(3R,9R,12R,15R,16S,19S,22S,25R,28S,33aS)-25-(carbamoylmethyl)-28-[(S)-hydroxy(phenyl)methyl]-19-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-22-[(1H-indol-3-yl)methyl]-15-methyl-9-(2-methylpropyl)-1,4,7,10,13,17,20,23,26,29-decaoxo-3-(propan-2-yl)-dotriacontahydropyrrolo[2,1-o]1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-16-yl]-3-(2-methylphenyl)prop-2-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2E)-N-[(3R,9R,12R,15R,16S,19S,22S,25R,28S,33aS)-25-(carbamoylmethyl)-28-[(S)-hydroxy(phenyl)methyl]-19-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-3-isopropyl-15-methyl-9-(2-methylpropyl)-1,4,7,10,13,17,20,23,26,29-decaoxo-docosahydropyrrolo[2,1-o]1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-16-yl]-3-(2-methylphenyl)prop-2-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C[C@H]1NC(=O)CNC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)\C=C\C2=CC=CC=C2C)[C@@H](C)OC(=O)[C@@H](CC2=CC=C(O)C=C2)NC1=O)[C@@H](O)C1=CC=CC=C1)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C68H84N12O16/c1-36(2)29-47-60(87)75-50(30-40-22-25-44(82)26-23-40)68(95)96-39(6)57(77-54(84)27-24-41-16-11-10-15-38(41)5)66(93)76-51(35-81)63(90)73-48(31-43-33-70-46-20-13-12-19-45(43)46)61(88)74-49(32-53(69)83)62(89)79-58(59(86)42-17-8-7-9-18-42)67(94)80-28-14-21-52(80)64(91)78-56(37(3)4)65(92)71-34-55(85)72-47/h7-13,15-20,22-27,33,36-37,39,47-52,56-59,70,81-82,86H,14,21,28-32,34-35H2,1-6H3,(H2,69,83)(H,71,92)(H,72,85)(H,73,90)(H,74,88)(H,75,87)(H,76,93)(H,77,84)(H,78,91)(H,79,89)/b27-24+/t39-,47-,48+,49-,50-,51+,52+,56-,57+,58+,59+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UFPVKIKINBECRQ-CNSCIBEJSA-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 | NPA026739 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 71266955 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146683158 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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