Showing NP-Card for Maltacine D1c (NP0006052)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:07:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:53:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006052 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Maltacine D1c | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Maltacine D1c is found in Bacillus. Based on a literature review very few articles have been published on Maltacine D1c. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0006052 (Maltacine D1c)
Mrv1652307012119023D
203207 0 0 0 0 999 V2000
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101201 1 0 0 0 0
102202 1 0 0 0 0
102203 1 0 0 0 0
M END
3D MOL for NP0006052 (Maltacine D1c)
RDKit 3D
203207 0 0 0 0 0 0 0 0999 V2000
1.4866 8.2645 1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5523 7.0874 1.7163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2114 6.4564 0.4003 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4825 7.3990 -0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3916 5.1066 0.4703 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6041 4.9396 1.1794 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9427 5.1743 0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5491 6.0184 1.6726 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8397 4.6256 -0.1369 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2627 5.6126 -1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9896 6.7476 -0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3714 6.6924 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3711 8.9067 0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0576 9.9562 1.1395 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0067 8.9801 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3397 7.9007 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3262 3.3954 -0.7137 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9683 2.4865 -1.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4066 2.1498 -2.6344 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2960 1.8219 -1.2793 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4221 2.6139 -1.8728 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0910 2.9104 -3.2052 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4461 1.4593 0.1028 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2576 0.4550 0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7396 -0.2320 1.6277 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6181 0.0916 0.3055 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4378 -0.2348 1.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4158 1.0154 2.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1650 0.8104 3.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6128 0.4906 3.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1308 1.6492 2.6950 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8097 -0.8851 -0.7216 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0034 -1.9016 -1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5971 -1.7023 -2.4493 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5280 -3.1593 -0.6596 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4612 -3.8501 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1914 -3.1814 -0.1462 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3449 -4.3513 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8273 -4.6792 1.0029 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0283 -5.1862 -1.2659 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.5097 -7.4500 -2.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4596 -7.2721 -0.1542 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4178 -3.2820 -2.4997 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6217 -4.2369 -0.5755 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4462 -5.5386 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0489 -6.6214 -0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1227 -7.9285 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0752 -7.9554 1.1401 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4840 -9.0178 -0.8486 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8020 -3.1484 0.3589 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1418 -1.9185 0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8241 -0.8303 0.3452 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3371 -1.7562 0.4253 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6248 -0.8217 1.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7380 -1.2937 -0.8717 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1784 -0.0392 -1.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4371 0.6080 -2.1432 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4168 0.6864 -0.9451 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4579 -0.1122 -0.3913 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7771 -0.1683 -0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9915 0.5170 -1.9936 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8351 -1.0038 -0.3874 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4082 -2.4704 -0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4763 -3.2962 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4876 -3.6052 1.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4862 -4.3723 2.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5052 -4.8411 1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5447 -5.6183 1.7295 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4900 -4.5298 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4871 -3.7623 -0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1227 -0.8523 -1.1067 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2667 -0.4191 -0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0530 -0.1877 0.8452 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5925 -0.1847 -0.8497 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0519 -0.1455 -2.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5527 0.9195 -3.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1953 1.0227 -3.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4453 2.2346 -3.3255 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5530 0.1129 -4.1264 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5440 -0.8333 0.0799 N 0 0 0 0 0 0 0 0 0 0 0 0
12.3710 -0.1014 0.9312 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3733 1.1485 0.9699 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3045 -0.8384 1.8444 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4136 -1.4538 2.9356 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0319 -0.1959 3.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3375 0.5866 3.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1204 0.0545 2.6277 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0561 1.8884 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5908 3.1386 -0.7389 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7980 2.9841 -2.1026 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6325 4.3197 -0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9721 4.1716 0.6447 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6390 4.1328 0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2168 3.1524 1.6112 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2982 7.9495 0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7860 8.8141 2.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8644 8.9649 0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1117 6.3664 2.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3114 7.5504 2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2249 6.2960 -0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9315 8.2408 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2147 7.8893 -1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3071 6.8977 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6104 4.8263 -0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4113 4.5368 2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8086 4.3586 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9556 5.0994 -1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4102 5.9941 -1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9331 5.8147 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1079 7.7240 0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4423 10.6668 0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4703 9.8786 0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2793 8.0235 -0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3112 3.1897 -0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3316 0.8425 -1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6947 3.5301 -1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3103 1.9502 -1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6492 3.6451 -3.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8506 2.0284 0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1251 1.0765 0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.4491 -0.5054 1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3656 1.3242 2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8789 1.8112 1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1015 1.7516 4.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7272 0.0191 4.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7391 -0.4017 2.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1360 0.4283 4.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6056 2.5036 2.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0437 1.4891 1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7974 -0.7871 -1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8922 -4.7736 0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5485 -3.2650 1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8289 -2.5342 0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
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-13.0007 -6.2894 -1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7702 -2.3011 0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6008 -1.0340 2.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3751 0.2167 1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8876 -1.1500 2.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6607 -2.0728 -1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8295 1.1013 -1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2781 -0.6761 0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0462 -0.7725 0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2889 -2.7006 -1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4428 -2.6111 0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7042 -3.2529 2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4635 -4.5945 3.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3585 -5.0944 2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2604 -4.8757 -0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5011 -3.5349 -1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0905 -1.1340 -2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7851 0.9810 -0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1966 -0.1200 -2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8045 -1.1328 -2.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9023 1.9451 -2.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1857 0.8400 -4.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9328 3.1048 -2.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4287 2.3267 -3.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5633 -1.8805 0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8953 -1.6028 1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.9717 -2.1667 3.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2332 0.3053 3.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.8517 0.3725 4.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1834 1.6770 3.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5769 0.7832 2.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3214 1.7637 0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9302 1.9721 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5415 3.4203 -0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8758 2.9695 -2.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2670 5.2414 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9842 4.4234 -1.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
16 17 2 0
9 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
21 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
31 32 1 0
27 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 2 0
39 40 1 0
40 41 2 0
41 42 1 0
41 43 1 0
43 44 2 0
36 45 1 0
45 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
49 50 1 0
49 51 1 0
48 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 2 0
58 60 1 0
55 61 1 0
61 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
67 68 2 0
67 69 1 0
69 70 1 0
70 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
74 75 1 0
75 76 2 0
76 77 1 0
77 78 2 0
78 79 1 0
78 80 1 0
80 81 2 0
73 82 1 0
82 83 1 0
83 84 2 0
83 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
88 90 2 0
85 91 1 0
91 92 1 0
92 93 2 0
92 94 1 0
94 95 1 0
95 96 1 0
96 97 1 0
97 98 1 0
69 99 1 0
99100 1 0
100101 1 0
100102 1 0
102103 1 0
103104 1 0
104105 2 0
104 5 1 0
17 11 1 0
44 38 1 0
81 75 1 0
98 94 1 0
1106 1 0
1107 1 0
1108 1 0
2109 1 0
2110 1 0
3111 1 6
4112 1 0
4113 1 0
4114 1 0
5115 1 6
6116 1 0
9117 1 1
10118 1 0
10119 1 0
12120 1 0
13121 1 0
15122 1 0
16123 1 0
17124 1 0
18125 1 0
21126 1 6
22127 1 0
22128 1 0
23129 1 0
24130 1 0
27131 1 6
28132 1 0
28133 1 0
29134 1 0
29135 1 0
30136 1 0
30137 1 0
31138 1 0
31139 1 0
32140 1 0
32141 1 0
33142 1 0
36143 1 6
37144 1 0
37145 1 0
39146 1 0
40147 1 0
42148 1 0
43149 1 0
44150 1 0
45151 1 0
48152 1 6
49153 1 1
50154 1 0
50155 1 0
50156 1 0
51157 1 0
52158 1 0
55159 1 6
56160 1 0
56161 1 0
57162 1 0
57163 1 0
60164 1 0
61165 1 0
64166 1 1
65167 1 0
65168 1 0
65169 1 0
66170 1 0
69171 1 6
70172 1 0
73173 1 1
74174 1 0
74175 1 0
76176 1 0
77177 1 0
79178 1 0
80179 1 0
81180 1 0
82181 1 0
85182 1 1
86183 1 0
86184 1 0
87185 1 0
87186 1 0
89187 1 0
89188 1 0
91189 1 0
94190 1 6
95191 1 0
95192 1 0
96193 1 0
96194 1 0
97195 1 0
97196 1 0
98197 1 0
99198 1 0
99199 1 0
100200 1 1
101201 1 0
102202 1 0
102203 1 0
M END
3D SDF for NP0006052 (Maltacine D1c)
Mrv1652307012119023D
203207 0 0 0 0 999 V2000
1.4866 8.2645 1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5523 7.0874 1.7163 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2114 6.4564 0.4003 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4825 7.3990 -0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3916 5.1066 0.4703 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6041 4.9396 1.1794 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9427 5.1743 0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5491 6.0184 1.6726 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8397 4.6256 -0.1369 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2627 5.6126 -1.1794 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9896 6.7476 -0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3714 6.6924 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0418 7.7621 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3711 8.9067 0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0576 9.9562 1.1395 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0067 8.9801 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3397 7.9007 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3262 3.3954 -0.7137 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9683 2.4865 -1.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4066 2.1498 -2.6344 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2960 1.8219 -1.2793 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4221 2.6139 -1.8728 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0910 2.9104 -3.2052 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4461 1.4593 0.1028 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2576 0.4550 0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7396 -0.2320 1.6277 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6181 0.0916 0.3055 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4378 -0.2348 1.5915 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4158 1.0154 2.4611 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1650 0.8104 3.7242 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.6128 0.4906 3.4431 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1308 1.6492 2.6950 N 0 0 1 0 0 0 0 0 0 0 0 0
-7.8097 -0.8851 -0.7216 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0034 -1.9016 -1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5971 -1.7023 -2.4493 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6217 -4.2369 -0.5755 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4462 -5.5386 0.1482 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0489 -6.6214 -0.8111 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1227 -7.9285 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0752 -7.9554 1.1401 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4840 -9.0178 -0.8486 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8241 -0.8303 0.3452 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3371 -1.7562 0.4253 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6248 -0.8217 1.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7380 -1.2937 -0.8717 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1784 -0.0392 -1.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4371 0.6080 -2.1432 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4168 0.6864 -0.9451 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4579 -0.1122 -0.3913 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7771 -0.1683 -0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9915 0.5170 -1.9936 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8351 -1.0038 -0.3874 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4082 -2.4704 -0.4556 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4763 -3.2962 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4876 -3.6052 1.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4862 -4.3723 2.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5052 -4.8411 1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5447 -5.6183 1.7295 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4900 -4.5298 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4871 -3.7623 -0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1227 -0.8523 -1.1067 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2667 -0.4191 -0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0530 -0.1877 0.8452 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5925 -0.1847 -0.8497 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0519 -0.1455 -2.2398 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5527 0.9195 -3.1111 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1953 1.0227 -3.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4453 2.2346 -3.3255 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5530 0.1129 -4.1264 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5440 -0.8333 0.0799 N 0 0 0 0 0 0 0 0 0 0 0 0
12.3710 -0.1014 0.9312 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3733 1.1485 0.9699 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3045 -0.8384 1.8444 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4136 -1.4538 2.9356 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0319 -0.1959 3.7084 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3375 0.5866 3.7007 C 0 0 2 0 0 0 0 0 0 0 0 0
14.1204 0.0545 2.6277 N 0 0 2 0 0 0 0 0 0 0 0 0
3.0561 1.8884 -0.1285 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5908 3.1386 -0.7389 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7980 2.9841 -2.1026 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6325 4.3197 -0.5724 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9721 4.1716 0.6447 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6390 4.1328 0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2168 3.1524 1.6112 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2982 7.9495 0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7860 8.8141 2.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8644 8.9649 0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1117 6.3664 2.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3114 7.5504 2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2249 6.2960 -0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9315 8.2408 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2147 7.8893 -1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3071 6.8977 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6104 4.8263 -0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4113 4.5368 2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8086 4.3586 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9556 5.0994 -1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4102 5.9941 -1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9331 5.8147 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1079 7.7240 0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4423 10.6668 0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4703 9.8786 0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2793 8.0235 -0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3112 3.1897 -0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3316 0.8425 -1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6947 3.5301 -1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3103 1.9502 -1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6492 3.6451 -3.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8506 2.0284 0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1251 1.0765 0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8850 -1.0527 2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4491 -0.5054 1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3656 1.3242 2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8789 1.8112 1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1015 1.7516 4.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7272 0.0191 4.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7391 -0.4017 2.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1360 0.4283 4.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6056 2.5036 2.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0437 1.4891 1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7974 -0.7871 -1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.9405 -3.3861 -0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0007 -6.2894 -1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.9579 -6.1693 -0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7702 -2.3011 0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8132 -4.9271 -2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3391 -6.6481 -0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3384 -8.1990 -2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6069 -8.0955 -2.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7386 -6.8631 -3.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0580 -8.0802 -0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6623 -5.6696 -2.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4121 -4.0477 -1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3609 -5.7824 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4288 -5.3952 0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7851 -6.7520 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9180 -6.3940 -1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2093 -9.6919 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5280 -3.3110 1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8572 -2.7295 0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6008 -1.0340 2.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3751 0.2167 1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8876 -1.1500 2.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6607 -2.0728 -1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8295 1.1013 -1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2781 -0.6761 0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0462 -0.7725 0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2889 -2.7006 -1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4428 -2.6111 0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7042 -3.2529 2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4635 -4.5945 3.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3585 -5.0944 2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2604 -4.8757 -0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5011 -3.5349 -1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0905 -1.1340 -2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7851 0.9810 -0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1966 -0.1200 -2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8045 -1.1328 -2.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9023 1.9451 -2.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1857 0.8400 -4.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9328 3.1048 -2.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4287 2.3267 -3.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5633 -1.8805 0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8953 -1.6028 1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5186 -1.8845 2.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9717 -2.1667 3.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2332 0.3053 3.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6788 -0.4249 4.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8517 0.3725 4.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1834 1.6770 3.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5769 0.7832 2.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3214 1.7637 0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9302 1.9721 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5415 3.4203 -0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8758 2.9695 -2.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2670 5.2414 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9842 4.4234 -1.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
9 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
21 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
31 32 1 0 0 0 0
27 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
43 44 2 0 0 0 0
36 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
48 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
55 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
80 81 2 0 0 0 0
73 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 2 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
88 89 1 0 0 0 0
88 90 2 0 0 0 0
85 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 2 0 0 0 0
92 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
69 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
100102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 2 0 0 0 0
104 5 1 0 0 0 0
17 11 1 0 0 0 0
44 38 1 0 0 0 0
81 75 1 0 0 0 0
98 94 1 0 0 0 0
1106 1 0 0 0 0
1107 1 0 0 0 0
1108 1 0 0 0 0
2109 1 0 0 0 0
2110 1 0 0 0 0
3111 1 6 0 0 0
4112 1 0 0 0 0
4113 1 0 0 0 0
4114 1 0 0 0 0
5115 1 6 0 0 0
6116 1 0 0 0 0
9117 1 1 0 0 0
10118 1 0 0 0 0
10119 1 0 0 0 0
12120 1 0 0 0 0
13121 1 0 0 0 0
15122 1 0 0 0 0
16123 1 0 0 0 0
17124 1 0 0 0 0
18125 1 0 0 0 0
21126 1 6 0 0 0
22127 1 0 0 0 0
22128 1 0 0 0 0
23129 1 0 0 0 0
24130 1 0 0 0 0
27131 1 6 0 0 0
28132 1 0 0 0 0
28133 1 0 0 0 0
29134 1 0 0 0 0
29135 1 0 0 0 0
30136 1 0 0 0 0
30137 1 0 0 0 0
31138 1 0 0 0 0
31139 1 0 0 0 0
32140 1 0 0 0 0
32141 1 0 0 0 0
33142 1 0 0 0 0
36143 1 6 0 0 0
37144 1 0 0 0 0
37145 1 0 0 0 0
39146 1 0 0 0 0
40147 1 0 0 0 0
42148 1 0 0 0 0
43149 1 0 0 0 0
44150 1 0 0 0 0
45151 1 0 0 0 0
48152 1 6 0 0 0
49153 1 1 0 0 0
50154 1 0 0 0 0
50155 1 0 0 0 0
50156 1 0 0 0 0
51157 1 0 0 0 0
52158 1 0 0 0 0
55159 1 6 0 0 0
56160 1 0 0 0 0
56161 1 0 0 0 0
57162 1 0 0 0 0
57163 1 0 0 0 0
60164 1 0 0 0 0
61165 1 0 0 0 0
64166 1 1 0 0 0
65167 1 0 0 0 0
65168 1 0 0 0 0
65169 1 0 0 0 0
66170 1 0 0 0 0
69171 1 6 0 0 0
70172 1 0 0 0 0
73173 1 1 0 0 0
74174 1 0 0 0 0
74175 1 0 0 0 0
76176 1 0 0 0 0
77177 1 0 0 0 0
79178 1 0 0 0 0
80179 1 0 0 0 0
81180 1 0 0 0 0
82181 1 0 0 0 0
85182 1 1 0 0 0
86183 1 0 0 0 0
86184 1 0 0 0 0
87185 1 0 0 0 0
87186 1 0 0 0 0
89187 1 0 0 0 0
89188 1 0 0 0 0
91189 1 0 0 0 0
94190 1 6 0 0 0
95191 1 0 0 0 0
95192 1 0 0 0 0
96193 1 0 0 0 0
96194 1 0 0 0 0
97195 1 0 0 0 0
97196 1 0 0 0 0
98197 1 0 0 0 0
99198 1 0 0 0 0
99199 1 0 0 0 0
100200 1 1 0 0 0
101201 1 0 0 0 0
102202 1 0 0 0 0
102203 1 0 0 0 0
M END
> <DATABASE_ID>
NP0006052
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]1([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@@]2([H])N([H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])OC(=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])(N([H])C1=O)[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])O[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C69H98N14O22/c1-5-35(2)56-69(104)105-34-44(89)32-52(79-65(100)49(29-38-11-17-41(86)18-12-38)77-61(96)47(23-25-54(71)90)76-59(94)45-10-8-28-72-45)63(98)73-36(3)58(93)74-48(24-26-55(91)92)62(97)83-57(37(4)85)68(103)80-50(30-39-13-19-42(87)20-14-39)64(99)75-46(9-6-7-27-70)60(95)81-53(33-84)67(102)78-51(66(101)82-56)31-40-15-21-43(88)22-16-40/h11-22,35-37,44-53,56-57,72,84-89H,5-10,23-34,70H2,1-4H3,(H2,71,90)(H,73,98)(H,74,93)(H,75,99)(H,76,94)(H,77,96)(H,78,102)(H,79,100)(H,80,103)(H,81,95)(H,82,101)(H,83,97)(H,91,92)/t35-,36-,37+,44+,45-,46-,47-,48-,49+,50-,51+,52+,53-,56-,57-/m0/s1
> <INCHI_KEY>
ILXMRCOUNDMYCI-NKIAMLMBSA-N
> <FORMULA>
C69H98N14O22
> <MOLECULAR_WEIGHT>
1475.619
> <EXACT_MASS>
1474.698010852
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
203
> <JCHEM_AVERAGE_POLARIZABILITY>
153.05659027107495
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3S,6R,9S,12S,15S,18S,21S,24S,27R,29R)-12-(4-aminobutyl)-3-[(2S)-butan-2-yl]-27-[(2R)-2-[(2S)-4-carbamoyl-2-{[(2S)-pyrrolidin-2-yl]formamido}butanamido]-3-(4-hydroxyphenyl)propanamido]-29-hydroxy-18-[(1R)-1-hydroxyethyl]-9-(hydroxymethyl)-6,15-bis[(4-hydroxyphenyl)methyl]-24-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclotriacontan-21-yl]propanoic acid
> <ALOGPS_LOGP>
-2.70
> <JCHEM_LOGP>
-8.097788169336676
> <ALOGPS_LOGS>
-3.86
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
8.880189637105605
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.618293816606055
> <JCHEM_PKA_STRONGEST_BASIC>
10.44267388225035
> <JCHEM_POLAR_SURFACE_AREA>
586.2199999999999
> <JCHEM_REFRACTIVITY>
368.8328000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.02e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,6R,9S,12S,15S,18S,21S,24S,27R,29R)-12-(4-aminobutyl)-3-[(2S)-butan-2-yl]-27-[(2R)-2-[(2S)-4-carbamoyl-2-[(2S)-pyrrolidin-2-ylformamido]butanamido]-3-(4-hydroxyphenyl)propanamido]-29-hydroxy-18-[(1R)-1-hydroxyethyl]-9-(hydroxymethyl)-6,15-bis[(4-hydroxyphenyl)methyl]-24-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclotriacontan-21-yl]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0006052 (Maltacine D1c)
RDKit 3D
203207 0 0 0 0 0 0 0 0999 V2000
1.4866 8.2645 1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0006052 (Maltacine D1c)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 1.487 8.264 1.395 0.00 0.00 C+0 HETATM 2 C UNK 0 0.552 7.087 1.716 0.00 0.00 C+0 HETATM 3 C UNK 0 0.211 6.456 0.400 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.483 7.399 -0.565 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.392 5.107 0.470 0.00 0.00 C+0 HETATM 6 N UNK 0 -1.604 4.940 1.179 0.00 0.00 N+0 HETATM 7 C UNK 0 -2.943 5.174 0.903 0.00 0.00 C+0 HETATM 8 O UNK 0 -3.549 6.018 1.673 0.00 0.00 O+0 HETATM 9 C UNK 0 -3.840 4.626 -0.137 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.263 5.613 -1.179 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.990 6.748 -0.552 0.00 0.00 C+0 HETATM 12 C UNK 0 -6.371 6.692 -0.338 0.00 0.00 C+0 HETATM 13 C UNK 0 -7.042 7.762 0.223 0.00 0.00 C+0 HETATM 14 C UNK 0 -6.371 8.907 0.585 0.00 0.00 C+0 HETATM 15 O UNK 0 -7.058 9.956 1.139 0.00 0.00 O+0 HETATM 16 C UNK 0 -5.007 8.980 0.383 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.340 7.901 -0.182 0.00 0.00 C+0 HETATM 18 N UNK 0 -3.326 3.395 -0.714 0.00 0.00 N+0 HETATM 19 C UNK 0 -3.968 2.486 -1.533 0.00 0.00 C+0 HETATM 20 O UNK 0 -3.407 2.150 -2.634 0.00 0.00 O+0 HETATM 21 C UNK 0 -5.296 1.822 -1.279 0.00 0.00 C+0 HETATM 22 C UNK 0 -6.422 2.614 -1.873 0.00 0.00 C+0 HETATM 23 O UNK 0 -6.091 2.910 -3.205 0.00 0.00 O+0 HETATM 24 N UNK 0 -5.446 1.459 0.103 0.00 0.00 N+0 HETATM 25 C UNK 0 -6.258 0.455 0.667 0.00 0.00 C+0 HETATM 26 O UNK 0 -5.740 -0.232 1.628 0.00 0.00 O+0 HETATM 27 C UNK 0 -7.618 0.092 0.306 0.00 0.00 C+0 HETATM 28 C UNK 0 -8.438 -0.235 1.591 0.00 0.00 C+0 HETATM 29 C UNK 0 -8.416 1.015 2.461 0.00 0.00 C+0 HETATM 30 C UNK 0 -9.165 0.810 3.724 0.00 0.00 C+0 HETATM 31 C UNK 0 -10.613 0.491 3.443 0.00 0.00 C+0 HETATM 32 N UNK 0 -11.131 1.649 2.695 0.00 0.00 N+0 HETATM 33 N UNK 0 -7.810 -0.885 -0.722 0.00 0.00 N+0 HETATM 34 C UNK 0 -7.003 -1.902 -1.233 0.00 0.00 C+0 HETATM 35 O UNK 0 -6.597 -1.702 -2.449 0.00 0.00 O+0 HETATM 36 C UNK 0 -6.528 -3.159 -0.660 0.00 0.00 C+0 HETATM 37 C UNK 0 -7.461 -3.850 0.302 0.00 0.00 C+0 HETATM 38 C UNK 0 -8.735 -4.277 -0.240 0.00 0.00 C+0 HETATM 39 C UNK 0 -9.878 -3.537 -0.250 0.00 0.00 C+0 HETATM 40 C UNK 0 -11.068 -4.012 -0.782 0.00 0.00 C+0 HETATM 41 C UNK 0 -11.141 -5.268 -1.328 0.00 0.00 C+0 HETATM 42 O UNK 0 -12.333 -5.772 -1.871 0.00 0.00 O+0 HETATM 43 C UNK 0 -9.999 -6.027 -1.327 0.00 0.00 C+0 HETATM 44 C UNK 0 -8.828 -5.560 -0.804 0.00 0.00 C+0 HETATM 45 N UNK 0 -5.191 -3.181 -0.146 0.00 0.00 N+0 HETATM 46 C UNK 0 -4.345 -4.351 -0.129 0.00 0.00 C+0 HETATM 47 O UNK 0 -3.827 -4.679 1.003 0.00 0.00 O+0 HETATM 48 C UNK 0 -4.028 -5.186 -1.266 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.347 -6.655 -0.984 0.00 0.00 C+0 HETATM 50 C UNK 0 -4.510 -7.450 -2.247 0.00 0.00 C+0 HETATM 51 O UNK 0 -3.460 -7.272 -0.154 0.00 0.00 O+0 HETATM 52 N UNK 0 -2.741 -5.022 -1.895 0.00 0.00 N+0 HETATM 53 C UNK 0 -1.645 -4.237 -1.644 0.00 0.00 C+0 HETATM 54 O UNK 0 -1.418 -3.282 -2.500 0.00 0.00 O+0 HETATM 55 C UNK 0 -0.622 -4.237 -0.576 0.00 0.00 C+0 HETATM 56 C UNK 0 -0.446 -5.539 0.148 0.00 0.00 C+0 HETATM 57 C UNK 0 -0.049 -6.621 -0.811 0.00 0.00 C+0 HETATM 58 C UNK 0 0.123 -7.928 -0.105 0.00 0.00 C+0 HETATM 59 O UNK 0 -0.075 -7.955 1.140 0.00 0.00 O+0 HETATM 60 O UNK 0 0.484 -9.018 -0.849 0.00 0.00 O+0 HETATM 61 N UNK 0 -0.802 -3.148 0.359 0.00 0.00 N+0 HETATM 62 C UNK 0 -0.142 -1.919 0.375 0.00 0.00 C+0 HETATM 63 O UNK 0 -0.824 -0.830 0.345 0.00 0.00 O+0 HETATM 64 C UNK 0 1.337 -1.756 0.425 0.00 0.00 C+0 HETATM 65 C UNK 0 1.625 -0.822 1.575 0.00 0.00 C+0 HETATM 66 N UNK 0 1.738 -1.294 -0.872 0.00 0.00 N+0 HETATM 67 C UNK 0 2.178 -0.039 -1.309 0.00 0.00 C+0 HETATM 68 O UNK 0 1.437 0.608 -2.143 0.00 0.00 O+0 HETATM 69 C UNK 0 3.417 0.686 -0.945 0.00 0.00 C+0 HETATM 70 N UNK 0 4.458 -0.112 -0.391 0.00 0.00 N+0 HETATM 71 C UNK 0 5.777 -0.168 -0.974 0.00 0.00 C+0 HETATM 72 O UNK 0 5.992 0.517 -1.994 0.00 0.00 O+0 HETATM 73 C UNK 0 6.835 -1.004 -0.387 0.00 0.00 C+0 HETATM 74 C UNK 0 6.408 -2.470 -0.456 0.00 0.00 C+0 HETATM 75 C UNK 0 7.476 -3.296 0.130 0.00 0.00 C+0 HETATM 76 C UNK 0 7.488 -3.605 1.472 0.00 0.00 C+0 HETATM 77 C UNK 0 8.486 -4.372 2.045 0.00 0.00 C+0 HETATM 78 C UNK 0 9.505 -4.841 1.235 0.00 0.00 C+0 HETATM 79 O UNK 0 10.545 -5.618 1.730 0.00 0.00 O+0 HETATM 80 C UNK 0 9.490 -4.530 -0.108 0.00 0.00 C+0 HETATM 81 C UNK 0 8.487 -3.762 -0.672 0.00 0.00 C+0 HETATM 82 N UNK 0 8.123 -0.852 -1.107 0.00 0.00 N+0 HETATM 83 C UNK 0 9.267 -0.419 -0.451 0.00 0.00 C+0 HETATM 84 O UNK 0 9.053 -0.188 0.845 0.00 0.00 O+0 HETATM 85 C UNK 0 10.592 -0.185 -0.850 0.00 0.00 C+0 HETATM 86 C UNK 0 11.052 -0.146 -2.240 0.00 0.00 C+0 HETATM 87 C UNK 0 10.553 0.920 -3.111 0.00 0.00 C+0 HETATM 88 C UNK 0 9.195 1.023 -3.538 0.00 0.00 C+0 HETATM 89 N UNK 0 8.445 2.235 -3.325 0.00 0.00 N+0 HETATM 90 O UNK 0 8.553 0.113 -4.126 0.00 0.00 O+0 HETATM 91 N UNK 0 11.544 -0.833 0.080 0.00 0.00 N+0 HETATM 92 C UNK 0 12.371 -0.101 0.931 0.00 0.00 C+0 HETATM 93 O UNK 0 12.373 1.149 0.970 0.00 0.00 O+0 HETATM 94 C UNK 0 13.305 -0.838 1.844 0.00 0.00 C+0 HETATM 95 C UNK 0 12.414 -1.454 2.936 0.00 0.00 C+0 HETATM 96 C UNK 0 12.032 -0.196 3.708 0.00 0.00 C+0 HETATM 97 C UNK 0 13.338 0.587 3.701 0.00 0.00 C+0 HETATM 98 N UNK 0 14.120 0.055 2.628 0.00 0.00 N+0 HETATM 99 C UNK 0 3.056 1.888 -0.129 0.00 0.00 C+0 HETATM 100 C UNK 0 3.591 3.139 -0.739 0.00 0.00 C+0 HETATM 101 O UNK 0 3.798 2.984 -2.103 0.00 0.00 O+0 HETATM 102 C UNK 0 2.632 4.320 -0.572 0.00 0.00 C+0 HETATM 103 O UNK 0 1.972 4.172 0.645 0.00 0.00 O+0 HETATM 104 C UNK 0 0.639 4.133 0.908 0.00 0.00 C+0 HETATM 105 O UNK 0 0.217 3.152 1.611 0.00 0.00 O+0 HETATM 106 H UNK 0 2.298 7.949 0.716 0.00 0.00 H+0 HETATM 107 H UNK 0 1.786 8.814 2.280 0.00 0.00 H+0 HETATM 108 H UNK 0 0.864 8.965 0.760 0.00 0.00 H+0 HETATM 109 H UNK 0 1.112 6.366 2.317 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.311 7.550 2.234 0.00 0.00 H+0 HETATM 111 H UNK 0 1.225 6.296 -0.089 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.932 8.241 0.036 0.00 0.00 H+0 HETATM 113 H UNK 0 0.215 7.889 -1.278 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.307 6.898 -1.097 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.610 4.826 -0.607 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.411 4.537 2.164 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.809 4.359 0.401 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.956 5.099 -1.867 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.410 5.994 -1.786 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.933 5.815 -0.604 0.00 0.00 H+0 HETATM 121 H UNK 0 -8.108 7.724 0.388 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.442 10.667 0.516 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.470 9.879 0.664 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.279 8.024 -0.314 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.311 3.190 -0.456 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.332 0.843 -1.858 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.695 3.530 -1.377 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.310 1.950 -1.947 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.649 3.645 -3.564 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.851 2.028 0.813 0.00 0.00 H+0 HETATM 131 H UNK 0 -8.125 1.077 0.011 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.885 -1.053 2.078 0.00 0.00 H+0 HETATM 133 H UNK 0 -9.449 -0.505 1.306 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.366 1.324 2.640 0.00 0.00 H+0 HETATM 135 H UNK 0 -8.879 1.811 1.813 0.00 0.00 H+0 HETATM 136 H UNK 0 -9.101 1.752 4.350 0.00 0.00 H+0 HETATM 137 H UNK 0 -8.727 0.019 4.366 0.00 0.00 H+0 HETATM 138 H UNK 0 -10.739 -0.402 2.833 0.00 0.00 H+0 HETATM 139 H UNK 0 -11.136 0.428 4.428 0.00 0.00 H+0 HETATM 140 H UNK 0 -10.606 2.504 2.997 0.00 0.00 H+0 HETATM 141 H UNK 0 -11.044 1.489 1.659 0.00 0.00 H+0 HETATM 142 H UNK 0 -8.797 -0.787 -1.186 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.477 -3.947 -1.524 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.892 -4.774 0.639 0.00 0.00 H+0 HETATM 145 H UNK 0 -7.548 -3.265 1.257 0.00 0.00 H+0 HETATM 146 H UNK 0 -9.829 -2.534 0.190 0.00 0.00 H+0 HETATM 147 H UNK 0 -11.941 -3.386 -0.764 0.00 0.00 H+0 HETATM 148 H UNK 0 -13.001 -6.289 -1.306 0.00 0.00 H+0 HETATM 149 H UNK 0 -10.030 -7.037 -1.766 0.00 0.00 H+0 HETATM 150 H UNK 0 -7.958 -6.169 -0.813 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.770 -2.301 0.252 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.813 -4.927 -2.058 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.339 -6.648 -0.464 0.00 0.00 H+0 HETATM 154 H UNK 0 -5.338 -8.199 -2.101 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.607 -8.095 -2.444 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.739 -6.863 -3.142 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.058 -8.080 -0.592 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.662 -5.670 -2.764 0.00 0.00 H+0 HETATM 159 H UNK 0 0.412 -4.048 -1.026 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.361 -5.782 0.691 0.00 0.00 H+0 HETATM 161 H UNK 0 0.429 -5.395 0.825 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.785 -6.752 -1.625 0.00 0.00 H+0 HETATM 163 H UNK 0 0.918 -6.394 -1.311 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.209 -9.692 -1.190 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.528 -3.311 1.121 0.00 0.00 H+0 HETATM 166 H UNK 0 1.857 -2.729 0.583 0.00 0.00 H+0 HETATM 167 H UNK 0 2.601 -1.034 2.045 0.00 0.00 H+0 HETATM 168 H UNK 0 1.375 0.217 1.403 0.00 0.00 H+0 HETATM 169 H UNK 0 0.888 -1.150 2.386 0.00 0.00 H+0 HETATM 170 H UNK 0 1.661 -2.073 -1.620 0.00 0.00 H+0 HETATM 171 H UNK 0 3.829 1.101 -1.922 0.00 0.00 H+0 HETATM 172 H UNK 0 4.278 -0.676 0.452 0.00 0.00 H+0 HETATM 173 H UNK 0 7.046 -0.773 0.662 0.00 0.00 H+0 HETATM 174 H UNK 0 6.289 -2.701 -1.545 0.00 0.00 H+0 HETATM 175 H UNK 0 5.443 -2.611 0.063 0.00 0.00 H+0 HETATM 176 H UNK 0 6.704 -3.253 2.114 0.00 0.00 H+0 HETATM 177 H UNK 0 8.463 -4.595 3.100 0.00 0.00 H+0 HETATM 178 H UNK 0 11.358 -5.094 2.053 0.00 0.00 H+0 HETATM 179 H UNK 0 10.260 -4.876 -0.771 0.00 0.00 H+0 HETATM 180 H UNK 0 8.501 -3.535 -1.715 0.00 0.00 H+0 HETATM 181 H UNK 0 8.091 -1.134 -2.082 0.00 0.00 H+0 HETATM 182 H UNK 0 10.785 0.981 -0.472 0.00 0.00 H+0 HETATM 183 H UNK 0 12.197 -0.120 -2.289 0.00 0.00 H+0 HETATM 184 H UNK 0 10.805 -1.133 -2.771 0.00 0.00 H+0 HETATM 185 H UNK 0 10.902 1.945 -2.706 0.00 0.00 H+0 HETATM 186 H UNK 0 11.186 0.840 -4.083 0.00 0.00 H+0 HETATM 187 H UNK 0 8.933 3.105 -2.965 0.00 0.00 H+0 HETATM 188 H UNK 0 7.429 2.327 -3.506 0.00 0.00 H+0 HETATM 189 H UNK 0 11.563 -1.881 0.064 0.00 0.00 H+0 HETATM 190 H UNK 0 13.895 -1.603 1.333 0.00 0.00 H+0 HETATM 191 H UNK 0 11.519 -1.885 2.450 0.00 0.00 H+0 HETATM 192 H UNK 0 12.972 -2.167 3.560 0.00 0.00 H+0 HETATM 193 H UNK 0 11.233 0.305 3.138 0.00 0.00 H+0 HETATM 194 H UNK 0 11.679 -0.425 4.718 0.00 0.00 H+0 HETATM 195 H UNK 0 13.852 0.373 4.662 0.00 0.00 H+0 HETATM 196 H UNK 0 13.183 1.677 3.636 0.00 0.00 H+0 HETATM 197 H UNK 0 14.577 0.783 2.060 0.00 0.00 H+0 HETATM 198 H UNK 0 3.321 1.764 0.942 0.00 0.00 H+0 HETATM 199 H UNK 0 1.930 1.972 -0.130 0.00 0.00 H+0 HETATM 200 H UNK 0 4.542 3.420 -0.267 0.00 0.00 H+0 HETATM 201 H UNK 0 2.876 2.970 -2.509 0.00 0.00 H+0 HETATM 202 H UNK 0 3.267 5.241 -0.524 0.00 0.00 H+0 HETATM 203 H UNK 0 1.984 4.423 -1.445 0.00 0.00 H+0 CONECT 1 2 106 107 108 CONECT 2 1 3 109 110 CONECT 3 2 4 5 111 CONECT 4 3 112 113 114 CONECT 5 3 6 104 115 CONECT 6 5 7 116 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 18 117 CONECT 10 9 11 118 119 CONECT 11 10 12 17 CONECT 12 11 13 120 CONECT 13 12 14 121 CONECT 14 13 15 16 CONECT 15 14 122 CONECT 16 14 17 123 CONECT 17 16 11 124 CONECT 18 9 19 125 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 24 126 CONECT 22 21 23 127 128 CONECT 23 22 129 CONECT 24 21 25 130 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 33 131 CONECT 28 27 29 132 133 CONECT 29 28 30 134 135 CONECT 30 29 31 136 137 CONECT 31 30 32 138 139 CONECT 32 31 140 141 CONECT 33 27 34 142 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 45 143 CONECT 37 36 38 144 145 CONECT 38 37 39 44 CONECT 39 38 40 146 CONECT 40 39 41 147 CONECT 41 40 42 43 CONECT 42 41 148 CONECT 43 41 44 149 CONECT 44 43 38 150 CONECT 45 36 46 151 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 52 152 CONECT 49 48 50 51 153 CONECT 50 49 154 155 156 CONECT 51 49 157 CONECT 52 48 53 158 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 61 159 CONECT 56 55 57 160 161 CONECT 57 56 58 162 163 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 164 CONECT 61 55 62 165 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 66 166 CONECT 65 64 167 168 169 CONECT 66 64 67 170 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 99 171 CONECT 70 69 71 172 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 82 173 CONECT 74 73 75 174 175 CONECT 75 74 76 81 CONECT 76 75 77 176 CONECT 77 76 78 177 CONECT 78 77 79 80 CONECT 79 78 178 CONECT 80 78 81 179 CONECT 81 80 75 180 CONECT 82 73 83 181 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 86 91 182 CONECT 86 85 87 183 184 CONECT 87 86 88 185 186 CONECT 88 87 89 90 CONECT 89 88 187 188 CONECT 90 88 CONECT 91 85 92 189 CONECT 92 91 93 94 CONECT 93 92 CONECT 94 92 95 98 190 CONECT 95 94 96 191 192 CONECT 96 95 97 193 194 CONECT 97 96 98 195 196 CONECT 98 97 94 197 CONECT 99 69 100 198 199 CONECT 100 99 101 102 200 CONECT 101 100 201 CONECT 102 100 103 202 203 CONECT 103 102 104 CONECT 104 103 105 5 CONECT 105 104 CONECT 106 1 CONECT 107 1 CONECT 108 1 CONECT 109 2 CONECT 110 2 CONECT 111 3 CONECT 112 4 CONECT 113 4 CONECT 114 4 CONECT 115 5 CONECT 116 6 CONECT 117 9 CONECT 118 10 CONECT 119 10 CONECT 120 12 CONECT 121 13 CONECT 122 15 CONECT 123 16 CONECT 124 17 CONECT 125 18 CONECT 126 21 CONECT 127 22 CONECT 128 22 CONECT 129 23 CONECT 130 24 CONECT 131 27 CONECT 132 28 CONECT 133 28 CONECT 134 29 CONECT 135 29 CONECT 136 30 CONECT 137 30 CONECT 138 31 CONECT 139 31 CONECT 140 32 CONECT 141 32 CONECT 142 33 CONECT 143 36 CONECT 144 37 CONECT 145 37 CONECT 146 39 CONECT 147 40 CONECT 148 42 CONECT 149 43 CONECT 150 44 CONECT 151 45 CONECT 152 48 CONECT 153 49 CONECT 154 50 CONECT 155 50 CONECT 156 50 CONECT 157 51 CONECT 158 52 CONECT 159 55 CONECT 160 56 CONECT 161 56 CONECT 162 57 CONECT 163 57 CONECT 164 60 CONECT 165 61 CONECT 166 64 CONECT 167 65 CONECT 168 65 CONECT 169 65 CONECT 170 66 CONECT 171 69 CONECT 172 70 CONECT 173 73 CONECT 174 74 CONECT 175 74 CONECT 176 76 CONECT 177 77 CONECT 178 79 CONECT 179 80 CONECT 180 81 CONECT 181 82 CONECT 182 85 CONECT 183 86 CONECT 184 86 CONECT 185 87 CONECT 186 87 CONECT 187 89 CONECT 188 89 CONECT 189 91 CONECT 190 94 CONECT 191 95 CONECT 192 95 CONECT 193 96 CONECT 194 96 CONECT 195 97 CONECT 196 97 CONECT 197 98 CONECT 198 99 CONECT 199 99 CONECT 200 100 CONECT 201 101 CONECT 202 102 CONECT 203 102 MASTER 0 0 0 0 0 0 0 0 203 0 414 0 END SMILES for NP0006052 (Maltacine D1c)[H]OC(=O)C([H])([H])C([H])([H])[C@]1([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@@]2([H])N([H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])OC(=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])(N([H])C1=O)[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])O[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0006052 (Maltacine D1c)InChI=1S/C69H98N14O22/c1-5-35(2)56-69(104)105-34-44(89)32-52(79-65(100)49(29-38-11-17-41(86)18-12-38)77-61(96)47(23-25-54(71)90)76-59(94)45-10-8-28-72-45)63(98)73-36(3)58(93)74-48(24-26-55(91)92)62(97)83-57(37(4)85)68(103)80-50(30-39-13-19-42(87)20-14-39)64(99)75-46(9-6-7-27-70)60(95)81-53(33-84)67(102)78-51(66(101)82-56)31-40-15-21-43(88)22-16-40/h11-22,35-37,44-53,56-57,72,84-89H,5-10,23-34,70H2,1-4H3,(H2,71,90)(H,73,98)(H,74,93)(H,75,99)(H,76,94)(H,77,96)(H,78,102)(H,79,100)(H,80,103)(H,81,95)(H,82,101)(H,83,97)(H,91,92)/t35-,36-,37+,44+,45-,46-,47-,48-,49+,50-,51+,52+,53-,56-,57-/m0/s1 3D Structure for NP0006052 (Maltacine D1c) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C69H98N14O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1475.6190 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1474.69801 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3S,6R,9S,12S,15S,18S,21S,24S,27R,29R)-12-(4-aminobutyl)-3-[(2S)-butan-2-yl]-27-[(2R)-2-[(2S)-4-carbamoyl-2-{[(2S)-pyrrolidin-2-yl]formamido}butanamido]-3-(4-hydroxyphenyl)propanamido]-29-hydroxy-18-[(1R)-1-hydroxyethyl]-9-(hydroxymethyl)-6,15-bis[(4-hydroxyphenyl)methyl]-24-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclotriacontan-21-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(3S,6R,9S,12S,15S,18S,21S,24S,27R,29R)-12-(4-aminobutyl)-3-[(2S)-butan-2-yl]-27-[(2R)-2-[(2S)-4-carbamoyl-2-[(2S)-pyrrolidin-2-ylformamido]butanamido]-3-(4-hydroxyphenyl)propanamido]-29-hydroxy-18-[(1R)-1-hydroxyethyl]-9-(hydroxymethyl)-6,15-bis[(4-hydroxyphenyl)methyl]-24-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclotriacontan-21-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C1NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(NC(=O)C(CCC(O)=O)NC(=O)C(C)NC(=O)C(CC(O)COC1=O)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CCC(N)=O)NC(=O)[C@@H]1CCCN1)C(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C69H98N14O22/c1-5-35(2)56-69(104)105-34-44(89)32-52(79-65(100)49(29-38-11-17-41(86)18-12-38)77-61(96)47(23-25-54(71)90)76-59(94)45-10-8-28-72-45)63(98)73-36(3)58(93)74-48(24-26-55(91)92)62(97)83-57(37(4)85)68(103)80-50(30-39-13-19-42(87)20-14-39)64(99)75-46(9-6-7-27-70)60(95)81-53(33-84)67(102)78-51(66(101)82-56)31-40-15-21-43(88)22-16-40/h11-22,35-37,44-53,56-57,72,84-89H,5-10,23-34,70H2,1-4H3,(H2,71,90)(H,73,98)(H,74,93)(H,75,99)(H,76,94)(H,77,96)(H,78,102)(H,79,100)(H,80,103)(H,81,95)(H,82,101)(H,83,97)(H,91,92)/t35?,36?,37?,44?,45-,46?,47?,48?,49?,50?,51?,52?,53?,56?,57?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ILXMRCOUNDMYCI-NKIAMLMBSA-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 | NPA012331 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445760 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586529 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
