Showing NP-Card for Quinoxapeptin A (NP0023110)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:13:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:40:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023110 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Quinoxapeptin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Quinoxapeptin A is found in Actinomycete sp. MA7095 (ATCC 55599) and bacterium. Quinoxapeptin A was first documented in 1996 (PMID: 8626240). Based on a literature review very few articles have been published on Quinoxapeptin A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023110 (Quinoxapeptin A)
Mrv1652307042108143D
190198 0 0 0 0 999 V2000
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M END
3D MOL for NP0023110 (Quinoxapeptin A)
RDKit 3D
190198 0 0 0 0 0 0 0 0999 V2000
-13.7786 -6.1033 -3.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7672 -4.7243 -3.8197 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.5031 0.2528 -1.6263 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.7177 1.0323 -2.3671 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5209 1.5003 -1.0068 C 0 0 2 0 0 0 0 0 0 0 0 0
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13.1771 1.2056 0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7966 0.0379 0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1365 -0.2409 0.7867 O 0 0 0 0 0 0 0 0 0 0 0 0
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13.0645 -0.8659 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7380 -0.6230 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.4274 3.0043 0.5545 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0695 4.1428 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9187 5.1152 -0.0108 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7658 4.4418 -0.7234 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9356 4.9353 -2.1121 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6414 6.2525 -2.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6045 4.9418 -2.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7440 4.0102 -2.8384 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9491 5.2369 0.1563 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2251 6.6528 0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8697 4.7124 0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7113 5.0784 2.1368 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.2957 -3.7374 -3.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.0753 -1.8319 -5.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.7748 1.8996 1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9597 0.2789 1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5237 0.8616 2.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0299 1.6209 0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5512 -1.7879 -0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2317 -1.3813 -1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7396 1.0552 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2646 1.2368 1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2584 3.4289 -0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8856 6.9682 -2.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4582 6.1730 -3.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1525 6.6676 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7772 4.8439 -2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5226 5.8965 -3.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5435 4.1376 -3.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2453 3.5590 -3.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2827 6.7946 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0704 7.2663 -0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5680 7.1011 1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1542 3.2939 -0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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17 22 1 0
22 23 1 0
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40 41 1 0
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42 43 1 0
36 44 1 0
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40137 1 1
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97187 1 0
98188 1 0
103189 1 0
106190 1 0
M END
3D SDF for NP0023110 (Quinoxapeptin A)
Mrv1652307042108143D
190198 0 0 0 0 999 V2000
-13.7786 -6.1033 -3.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7672 -4.7243 -3.8197 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7201 -3.8837 -3.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7654 -2.5374 -3.7513 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7232 -1.7432 -3.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6164 -2.1806 -2.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6114 -1.3806 -2.2906 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5266 -1.8319 -1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4591 -0.9432 -1.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5031 0.2528 -1.6263 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3726 -1.3265 -0.4413 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2900 -0.4498 -0.0547 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9820 -1.1516 -0.2521 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0694 -2.4161 -0.8423 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2347 -3.4834 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6992 -3.9532 -1.7991 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8763 -4.1831 0.5410 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0880 -4.6731 1.2523 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9154 -5.4499 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6628 -5.7143 2.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9191 -3.7398 1.7898 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9510 -3.4164 1.3466 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1886 -2.9688 2.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6658 -3.0535 0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2118 -1.8951 1.0177 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1568 -3.9787 -0.0227 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1566 -4.6574 0.7800 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6373 -5.3992 1.9361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5361 -4.6747 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2680 -5.4345 1.2792 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2476 -3.8742 -0.4862 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7973 -2.6699 0.0891 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9400 -1.9882 -0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6177 -1.3937 0.4984 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3640 -1.9371 -1.7604 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7392 -2.4227 -2.0780 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0778 -3.6572 -1.4532 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2982 -3.7758 -0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0259 -2.7614 -0.7190 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7343 -5.0248 -0.0898 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4036 -6.3492 -0.6999 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7324 -5.9383 0.5329 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2031 -6.5288 1.8668 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7408 -2.7387 -3.5722 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0077 -1.7509 -4.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3163 -0.8366 -3.8704 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1794 -0.6737 -2.4590 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8550 0.5806 -1.9371 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7177 1.0323 -2.3671 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5209 1.5003 -1.0068 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8738 1.2256 -0.6896 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7867 2.2034 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4019 3.3818 -0.1007 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1940 1.9037 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9369 2.8109 0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2226 2.5581 1.0435 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8396 1.4298 0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1771 1.2056 0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7966 0.0379 0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1365 -0.2409 0.7867 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9451 0.6552 1.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0645 -0.8659 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7380 -0.6230 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0817 0.5148 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7918 0.7664 -0.3508 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6436 1.6943 0.2505 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4274 3.0043 0.5545 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0695 4.1428 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9187 5.1152 -0.0108 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7658 4.4418 -0.7234 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9356 4.9353 -2.1121 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6414 6.2525 -2.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6045 4.9418 -2.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7440 4.0102 -2.8384 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9491 5.2369 0.1563 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2251 6.6528 0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8697 4.7124 0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7113 5.0784 2.1368 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1527 3.7425 0.4438 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3973 4.4819 0.3851 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4823 5.5509 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4898 4.2112 1.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1202 5.1975 1.7542 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9831 2.8648 1.6033 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8364 2.4463 0.5116 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2232 2.6690 0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6077 3.1994 -0.7152 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2781 2.3623 1.3579 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3915 3.4004 2.4451 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5176 4.2546 2.2157 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3924 5.6264 2.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2455 6.1199 2.1254 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5355 6.5489 1.8146 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3010 7.8496 1.1381 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4467 7.8777 2.6076 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7036 8.3335 3.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5410 2.8313 3.8020 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3003 1.5642 3.8653 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1165 0.7218 2.9139 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2342 1.0027 1.8674 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3972 -0.0372 1.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6745 -0.6878 2.1759 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4972 -3.1697 -1.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5203 -4.0017 -1.6763 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.5783 -3.5288 -2.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6271 -4.3649 -2.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.8214 -6.4911 -3.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4043 -6.2255 -2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1023 -6.7025 -4.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6388 -2.1915 -4.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7625 -0.6872 -3.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3094 -2.3066 -0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3758 0.4703 -0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3136 -0.4574 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5112 -1.2950 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2924 -5.1272 0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5766 -4.6988 -0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5478 -6.1349 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2362 -5.9526 -0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5563 -6.3741 2.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2642 -5.2801 3.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8873 -6.3943 1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4041 -4.0532 2.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6398 -3.5658 3.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7263 -1.9352 2.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2182 -2.8489 2.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4641 -4.7734 -0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6020 -3.4030 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5360 -4.6855 2.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3135 -6.2282 2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2994 -5.8823 1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5304 -3.6842 -1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1116 -4.4966 -0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2921 -2.2796 0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6826 -2.7072 -2.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5585 -1.7336 -1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7441 -4.9212 0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8853 -6.3840 -1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2020 -7.1149 -0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6720 -5.5909 0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9167 -5.8219 2.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8057 -7.5401 1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3208 -6.6014 1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2957 -3.7374 -3.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7929 -2.7429 -3.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0753 -1.8319 -5.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5418 2.5816 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2510 0.2641 -0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4631 3.7382 1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7748 1.8996 1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9597 0.2789 1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5237 0.8616 2.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0299 1.6209 0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5512 -1.7879 -0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2317 -1.3813 -1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7396 1.0552 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2646 1.2368 1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2584 3.4289 -0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8856 6.9682 -2.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4582 6.1730 -3.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1525 6.6676 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7772 4.8439 -2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5226 5.8965 -3.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5435 4.1376 -3.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2453 3.5590 -3.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2827 6.7946 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0704 7.2663 -0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5680 7.1011 1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1542 3.2939 -0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1972 2.9621 1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5435 5.0772 -1.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6644 6.2830 -0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4253 6.1363 -0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1336 2.1249 1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4904 2.8763 2.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3198 1.9180 -0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3052 2.3969 0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5166 4.0944 2.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5243 6.0515 1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1164 8.2954 0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2946 7.9874 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5079 8.0467 3.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3556 7.4237 3.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4718 8.6743 4.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2668 9.0959 2.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9451 3.5835 4.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5217 2.5855 4.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9925 1.3457 4.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6724 -3.5867 -0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5474 -5.4056 -2.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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41 42 1 0 0 0 0
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36 44 1 0 0 0 0
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50 51 1 0 0 0 0
51 52 1 0 0 0 0
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54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
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67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
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70 75 1 0 0 0 0
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75 77 1 0 0 0 0
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77 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 1 0 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 2 0 0 0 0
86 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 2 0 0 0 0
91 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
89 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 2 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 2 0 0 0 0
8103 1 0 0 0 0
103104 2 0 0 0 0
104105 1 0 0 0 0
105106 2 0 0 0 0
106 3 1 0 0 0 0
105 6 1 0 0 0 0
101 12 1 0 0 0 0
47 35 1 0 0 0 0
65 54 1 0 0 0 0
100 88 1 0 0 0 0
42 40 1 0 0 0 0
64 57 1 0 0 0 0
95 93 1 0 0 0 0
1107 1 0 0 0 0
1108 1 0 0 0 0
1109 1 0 0 0 0
4110 1 0 0 0 0
5111 1 0 0 0 0
11112 1 0 0 0 0
12113 1 6 0 0 0
13114 1 0 0 0 0
13115 1 0 0 0 0
17116 1 6 0 0 0
19117 1 0 0 0 0
19118 1 0 0 0 0
19119 1 0 0 0 0
20120 1 0 0 0 0
20121 1 0 0 0 0
20122 1 0 0 0 0
21123 1 0 0 0 0
23124 1 0 0 0 0
23125 1 0 0 0 0
23126 1 0 0 0 0
26127 1 0 0 0 0
26128 1 0 0 0 0
28129 1 0 0 0 0
28130 1 0 0 0 0
28131 1 0 0 0 0
31132 1 0 0 0 0
31133 1 0 0 0 0
32134 1 0 0 0 0
35135 1 6 0 0 0
36136 1 6 0 0 0
40137 1 1 0 0 0
41138 1 0 0 0 0
41139 1 0 0 0 0
42140 1 6 0 0 0
43141 1 0 0 0 0
43142 1 0 0 0 0
43143 1 0 0 0 0
44144 1 0 0 0 0
44145 1 0 0 0 0
45146 1 0 0 0 0
50147 1 6 0 0 0
51148 1 0 0 0 0
55149 1 0 0 0 0
58150 1 0 0 0 0
61151 1 0 0 0 0
61152 1 0 0 0 0
61153 1 0 0 0 0
62154 1 0 0 0 0
63155 1 0 0 0 0
66156 1 0 0 0 0
66157 1 0 0 0 0
70158 1 6 0 0 0
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72160 1 0 0 0 0
72161 1 0 0 0 0
73162 1 0 0 0 0
73163 1 0 0 0 0
73164 1 0 0 0 0
74165 1 0 0 0 0
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76167 1 0 0 0 0
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79169 1 0 0 0 0
79170 1 0 0 0 0
81171 1 0 0 0 0
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81173 1 0 0 0 0
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84175 1 0 0 0 0
85176 1 0 0 0 0
88177 1 6 0 0 0
89178 1 1 0 0 0
93179 1 6 0 0 0
94180 1 0 0 0 0
94181 1 0 0 0 0
95182 1 1 0 0 0
96183 1 0 0 0 0
96184 1 0 0 0 0
96185 1 0 0 0 0
97186 1 0 0 0 0
97187 1 0 0 0 0
98188 1 0 0 0 0
103189 1 0 0 0 0
106190 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023110
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])N(C(=O)C([H])([H])N(C(=O)C([H])([H])N([H])C(=O)[C@@]2([H])N(N=C([H])C([H])([H])[C@]2([H])OC(=O)[C@]2([H])C([H])([H])[C@@]2([H])C([H])([H])[H])C(=O)[C@]([H])(N([H])C(=O)C2=C([H])N=C3C([H])=C(OC([H])([H])[H])C([H])=C([H])C3=N2)C([H])([H])OC(=O)[C@@]([H])(N(C(=O)C([H])([H])N(C(=O)C([H])([H])N([H])C(=O)[C@@]2([H])N(N=C([H])C([H])([H])[C@]2([H])OC(=O)[C@]2([H])C([H])([H])[C@@]2([H])C([H])([H])[H])C(=O)[C@]([H])(N([H])C(=O)C2=NC3=C([H])C([H])=C(OC([H])([H])[H])C([H])=C3N=C2[H])C([H])([H])OC1=O)C([H])([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C68H84N16O22/c1-33-21-37(33)63(95)105-47-17-19-73-83-53(47)59(91)71-27-49(85)79(7)29-51(87)81(9)56(68(5,6)100)66(98)104-32-46(78-58(90)44-26-70-42-24-36(102-12)14-16-40(42)76-44)62(94)84-54(48(18-20-74-84)106-64(96)38-22-34(38)2)60(92)72-28-50(86)80(8)30-52(88)82(10)55(67(3,4)99)65(97)103-31-45(61(83)93)77-57(89)43-25-69-41-23-35(101-11)13-15-39(41)75-43/h13-16,19-20,23-26,33-34,37-38,45-48,53-56,99-100H,17-18,21-22,27-32H2,1-12H3,(H,71,91)(H,72,92)(H,77,89)(H,78,90)/t33-,34-,37-,38-,45-,46-,47+,48+,53+,54+,55-,56-/m1/s1
> <INCHI_KEY>
UQBUPZAJDRSUTD-RRAZMALHSA-N
> <FORMULA>
C68H84N16O22
> <MOLECULAR_WEIGHT>
1477.51
> <EXACT_MASS>
1476.594608409
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
190
> <JCHEM_AVERAGE_POLARIZABILITY>
151.50130351783662
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,7S,16S,17S,23R,27S,36S,37S)-7,27-bis(2-hydroxypropan-2-yl)-3,23-bis(6-methoxyquinoxaline-2-amido)-8,11,28,31-tetramethyl-37-[(1R,2R)-2-methylcyclopropanecarbonyloxy]-2,6,9,12,15,22,26,29,32,35-decaoxo-5,25-dioxa-1,8,11,14,20,21,28,31,34,40-decaazatricyclo[34.4.0.0^{16,21}]tetraconta-19,39-dien-17-yl (1R,2R)-2-methylcyclopropane-1-carboxylate
> <ALOGPS_LOGP>
2.07
> <JCHEM_LOGP>
-4.778900039999997
> <ALOGPS_LOGS>
-4.64
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.35577191850529
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.240934015416233
> <JCHEM_PKA_STRONGEST_BASIC>
0.9016163153646629
> <JCHEM_POLAR_SURFACE_AREA>
478.66
> <JCHEM_REFRACTIVITY>
358.74300000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.38e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R,7S,16S,17S,23R,27S,36S,37S)-7,27-bis(2-hydroxypropan-2-yl)-3,23-bis(6-methoxyquinoxaline-2-amido)-8,11,28,31-tetramethyl-37-[(1R,2R)-2-methylcyclopropanecarbonyloxy]-2,6,9,12,15,22,26,29,32,35-decaoxo-5,25-dioxa-1,8,11,14,20,21,28,31,34,40-decaazatricyclo[34.4.0.0^{16,21}]tetraconta-19,39-dien-17-yl (1R,2R)-2-methylcyclopropane-1-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023110 (Quinoxapeptin A)
RDKit 3D
190198 0 0 0 0 0 0 0 0999 V2000
-13.7786 -6.1033 -3.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7672 -4.7243 -3.8197 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7201 -3.8837 -3.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7654 -2.5374 -3.7513 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7232 -1.7432 -3.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6164 -2.1806 -2.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6114 -1.3806 -2.2906 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5266 -1.8319 -1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4591 -0.9432 -1.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5031 0.2528 -1.6263 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3726 -1.3265 -0.4413 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2900 -0.4498 -0.0547 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9820 -1.1516 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0694 -2.4161 -0.8423 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2347 -3.4834 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6992 -3.9532 -1.7991 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8763 -4.1831 0.5410 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0880 -4.6731 1.2523 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9154 -5.4499 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6628 -5.7143 2.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9191 -3.7398 1.7898 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9510 -3.4164 1.3466 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1886 -2.9688 2.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6658 -3.0535 0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2118 -1.8951 1.0177 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1568 -3.9787 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1566 -4.6574 0.7800 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6373 -5.3992 1.9361 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0023110 (Quinoxapeptin A)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 -13.779 -6.103 -3.526 0.00 0.00 C+0 HETATM 2 O UNK 0 -13.767 -4.724 -3.820 0.00 0.00 O+0 HETATM 3 C UNK 0 -12.720 -3.884 -3.436 0.00 0.00 C+0 HETATM 4 C UNK 0 -12.765 -2.537 -3.751 0.00 0.00 C+0 HETATM 5 C UNK 0 -11.723 -1.743 -3.360 0.00 0.00 C+0 HETATM 6 C UNK 0 -10.616 -2.181 -2.667 0.00 0.00 C+0 HETATM 7 N UNK 0 -9.611 -1.381 -2.291 0.00 0.00 N+0 HETATM 8 C UNK 0 -8.527 -1.832 -1.601 0.00 0.00 C+0 HETATM 9 C UNK 0 -7.459 -0.943 -1.226 0.00 0.00 C+0 HETATM 10 O UNK 0 -7.503 0.253 -1.626 0.00 0.00 O+0 HETATM 11 N UNK 0 -6.373 -1.327 -0.441 0.00 0.00 N+0 HETATM 12 C UNK 0 -5.290 -0.450 -0.055 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.982 -1.152 -0.252 0.00 0.00 C+0 HETATM 14 O UNK 0 -4.069 -2.416 -0.842 0.00 0.00 O+0 HETATM 15 C UNK 0 -3.235 -3.483 -0.745 0.00 0.00 C+0 HETATM 16 O UNK 0 -2.699 -3.953 -1.799 0.00 0.00 O+0 HETATM 17 C UNK 0 -2.876 -4.183 0.541 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.088 -4.673 1.252 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.915 -5.450 0.212 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.663 -5.714 2.267 0.00 0.00 C+0 HETATM 21 O UNK 0 -4.919 -3.740 1.790 0.00 0.00 O+0 HETATM 22 N UNK 0 -1.951 -3.416 1.347 0.00 0.00 N+0 HETATM 23 C UNK 0 -2.189 -2.969 2.700 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.666 -3.054 0.796 0.00 0.00 C+0 HETATM 25 O UNK 0 -0.212 -1.895 1.018 0.00 0.00 O+0 HETATM 26 C UNK 0 0.157 -3.979 -0.023 0.00 0.00 C+0 HETATM 27 N UNK 0 1.157 -4.657 0.780 0.00 0.00 N+0 HETATM 28 C UNK 0 0.637 -5.399 1.936 0.00 0.00 C+0 HETATM 29 C UNK 0 2.536 -4.675 0.550 0.00 0.00 C+0 HETATM 30 O UNK 0 3.268 -5.434 1.279 0.00 0.00 O+0 HETATM 31 C UNK 0 3.248 -3.874 -0.486 0.00 0.00 C+0 HETATM 32 N UNK 0 3.797 -2.670 0.089 0.00 0.00 N+0 HETATM 33 C UNK 0 4.940 -1.988 -0.378 0.00 0.00 C+0 HETATM 34 O UNK 0 5.618 -1.394 0.498 0.00 0.00 O+0 HETATM 35 C UNK 0 5.364 -1.937 -1.760 0.00 0.00 C+0 HETATM 36 C UNK 0 6.739 -2.423 -2.078 0.00 0.00 C+0 HETATM 37 O UNK 0 7.078 -3.657 -1.453 0.00 0.00 O+0 HETATM 38 C UNK 0 8.298 -3.776 -0.757 0.00 0.00 C+0 HETATM 39 O UNK 0 9.026 -2.761 -0.719 0.00 0.00 O+0 HETATM 40 C UNK 0 8.734 -5.025 -0.090 0.00 0.00 C+0 HETATM 41 C UNK 0 8.404 -6.349 -0.700 0.00 0.00 C+0 HETATM 42 C UNK 0 7.732 -5.938 0.533 0.00 0.00 C+0 HETATM 43 C UNK 0 8.203 -6.529 1.867 0.00 0.00 C+0 HETATM 44 C UNK 0 6.741 -2.739 -3.572 0.00 0.00 C+0 HETATM 45 C UNK 0 6.008 -1.751 -4.360 0.00 0.00 C+0 HETATM 46 N UNK 0 5.316 -0.837 -3.870 0.00 0.00 N+0 HETATM 47 N UNK 0 5.179 -0.674 -2.459 0.00 0.00 N+0 HETATM 48 C UNK 0 4.855 0.581 -1.937 0.00 0.00 C+0 HETATM 49 O UNK 0 3.718 1.032 -2.367 0.00 0.00 O+0 HETATM 50 C UNK 0 5.521 1.500 -1.007 0.00 0.00 C+0 HETATM 51 N UNK 0 6.874 1.226 -0.690 0.00 0.00 N+0 HETATM 52 C UNK 0 7.787 2.203 -0.245 0.00 0.00 C+0 HETATM 53 O UNK 0 7.402 3.382 -0.101 0.00 0.00 O+0 HETATM 54 C UNK 0 9.194 1.904 0.066 0.00 0.00 C+0 HETATM 55 C UNK 0 9.937 2.811 0.776 0.00 0.00 C+0 HETATM 56 N UNK 0 11.223 2.558 1.044 0.00 0.00 N+0 HETATM 57 C UNK 0 11.840 1.430 0.639 0.00 0.00 C+0 HETATM 58 C UNK 0 13.177 1.206 0.940 0.00 0.00 C+0 HETATM 59 C UNK 0 13.797 0.038 0.513 0.00 0.00 C+0 HETATM 60 O UNK 0 15.136 -0.241 0.787 0.00 0.00 O+0 HETATM 61 C UNK 0 15.945 0.655 1.525 0.00 0.00 C+0 HETATM 62 C UNK 0 13.065 -0.866 -0.198 0.00 0.00 C+0 HETATM 63 C UNK 0 11.738 -0.623 -0.485 0.00 0.00 C+0 HETATM 64 C UNK 0 11.082 0.515 -0.083 0.00 0.00 C+0 HETATM 65 N UNK 0 9.792 0.766 -0.351 0.00 0.00 N+0 HETATM 66 C UNK 0 4.644 1.694 0.251 0.00 0.00 C+0 HETATM 67 O UNK 0 4.427 3.004 0.555 0.00 0.00 O+0 HETATM 68 C UNK 0 4.069 4.143 -0.030 0.00 0.00 C+0 HETATM 69 O UNK 0 4.919 5.115 -0.011 0.00 0.00 O+0 HETATM 70 C UNK 0 2.766 4.442 -0.723 0.00 0.00 C+0 HETATM 71 C UNK 0 2.936 4.935 -2.112 0.00 0.00 C+0 HETATM 72 C UNK 0 3.641 6.253 -2.294 0.00 0.00 C+0 HETATM 73 C UNK 0 1.605 4.942 -2.876 0.00 0.00 C+0 HETATM 74 O UNK 0 3.744 4.010 -2.838 0.00 0.00 O+0 HETATM 75 N UNK 0 1.949 5.237 0.156 0.00 0.00 N+0 HETATM 76 C UNK 0 2.225 6.653 0.338 0.00 0.00 C+0 HETATM 77 C UNK 0 0.870 4.712 0.911 0.00 0.00 C+0 HETATM 78 O UNK 0 0.711 5.078 2.137 0.00 0.00 O+0 HETATM 79 C UNK 0 -0.153 3.743 0.444 0.00 0.00 C+0 HETATM 80 N UNK 0 -1.397 4.482 0.385 0.00 0.00 N+0 HETATM 81 C UNK 0 -1.482 5.551 -0.605 0.00 0.00 C+0 HETATM 82 C UNK 0 -2.490 4.211 1.241 0.00 0.00 C+0 HETATM 83 O UNK 0 -3.120 5.197 1.754 0.00 0.00 O+0 HETATM 84 C UNK 0 -2.983 2.865 1.603 0.00 0.00 C+0 HETATM 85 N UNK 0 -3.836 2.446 0.512 0.00 0.00 N+0 HETATM 86 C UNK 0 -5.223 2.669 0.382 0.00 0.00 C+0 HETATM 87 O UNK 0 -5.608 3.199 -0.715 0.00 0.00 O+0 HETATM 88 C UNK 0 -6.278 2.362 1.358 0.00 0.00 C+0 HETATM 89 C UNK 0 -6.391 3.400 2.445 0.00 0.00 C+0 HETATM 90 O UNK 0 -7.518 4.255 2.216 0.00 0.00 O+0 HETATM 91 C UNK 0 -7.392 5.626 2.059 0.00 0.00 C+0 HETATM 92 O UNK 0 -6.245 6.120 2.125 0.00 0.00 O+0 HETATM 93 C UNK 0 -8.536 6.549 1.815 0.00 0.00 C+0 HETATM 94 C UNK 0 -8.301 7.850 1.138 0.00 0.00 C+0 HETATM 95 C UNK 0 -8.447 7.878 2.608 0.00 0.00 C+0 HETATM 96 C UNK 0 -9.704 8.334 3.272 0.00 0.00 C+0 HETATM 97 C UNK 0 -6.541 2.831 3.802 0.00 0.00 C+0 HETATM 98 C UNK 0 -7.300 1.564 3.865 0.00 0.00 C+0 HETATM 99 N UNK 0 -7.117 0.722 2.914 0.00 0.00 N+0 HETATM 100 N UNK 0 -6.234 1.003 1.867 0.00 0.00 N+0 HETATM 101 C UNK 0 -5.397 -0.037 1.378 0.00 0.00 C+0 HETATM 102 O UNK 0 -4.675 -0.688 2.176 0.00 0.00 O+0 HETATM 103 C UNK 0 -8.497 -3.170 -1.297 0.00 0.00 C+0 HETATM 104 N UNK 0 -9.520 -4.002 -1.676 0.00 0.00 N+0 HETATM 105 C UNK 0 -10.578 -3.529 -2.355 0.00 0.00 C+0 HETATM 106 C UNK 0 -11.627 -4.365 -2.741 0.00 0.00 C+0 HETATM 107 H UNK 0 -14.821 -6.491 -3.596 0.00 0.00 H+0 HETATM 108 H UNK 0 -13.404 -6.226 -2.476 0.00 0.00 H+0 HETATM 109 H UNK 0 -13.102 -6.702 -4.171 0.00 0.00 H+0 HETATM 110 H UNK 0 -13.639 -2.192 -4.295 0.00 0.00 H+0 HETATM 111 H UNK 0 -11.762 -0.687 -3.609 0.00 0.00 H+0 HETATM 112 H UNK 0 -6.309 -2.307 -0.093 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.376 0.470 -0.668 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.314 -0.457 -0.802 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.511 -1.295 0.753 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.292 -5.127 0.296 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.577 -4.699 -0.267 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.548 -6.135 0.800 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.236 -5.953 -0.484 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.556 -6.374 2.469 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.264 -5.280 3.189 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.887 -6.394 1.855 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.404 -4.053 2.582 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.640 -3.566 3.455 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.726 -1.935 2.779 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.218 -2.849 2.999 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.464 -4.773 -0.533 0.00 0.00 H+0 HETATM 128 H UNK 0 0.602 -3.403 -0.845 0.00 0.00 H+0 HETATM 129 H UNK 0 0.536 -4.686 2.754 0.00 0.00 H+0 HETATM 130 H UNK 0 1.313 -6.228 2.227 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.299 -5.882 1.607 0.00 0.00 H+0 HETATM 132 H UNK 0 2.530 -3.684 -1.295 0.00 0.00 H+0 HETATM 133 H UNK 0 4.112 -4.497 -0.818 0.00 0.00 H+0 HETATM 134 H UNK 0 3.292 -2.280 0.932 0.00 0.00 H+0 HETATM 135 H UNK 0 4.683 -2.707 -2.292 0.00 0.00 H+0 HETATM 136 H UNK 0 7.559 -1.734 -1.910 0.00 0.00 H+0 HETATM 137 H UNK 0 9.744 -4.921 0.405 0.00 0.00 H+0 HETATM 138 H UNK 0 7.885 -6.384 -1.691 0.00 0.00 H+0 HETATM 139 H UNK 0 9.202 -7.115 -0.610 0.00 0.00 H+0 HETATM 140 H UNK 0 6.672 -5.591 0.540 0.00 0.00 H+0 HETATM 141 H UNK 0 7.917 -5.822 2.676 0.00 0.00 H+0 HETATM 142 H UNK 0 7.806 -7.540 1.981 0.00 0.00 H+0 HETATM 143 H UNK 0 9.321 -6.601 1.885 0.00 0.00 H+0 HETATM 144 H UNK 0 6.296 -3.737 -3.765 0.00 0.00 H+0 HETATM 145 H UNK 0 7.793 -2.743 -3.963 0.00 0.00 H+0 HETATM 146 H UNK 0 6.075 -1.832 -5.441 0.00 0.00 H+0 HETATM 147 H UNK 0 5.542 2.582 -1.398 0.00 0.00 H+0 HETATM 148 H UNK 0 7.251 0.264 -0.786 0.00 0.00 H+0 HETATM 149 H UNK 0 9.463 3.738 1.121 0.00 0.00 H+0 HETATM 150 H UNK 0 13.775 1.900 1.499 0.00 0.00 H+0 HETATM 151 H UNK 0 16.960 0.279 1.688 0.00 0.00 H+0 HETATM 152 H UNK 0 15.524 0.862 2.537 0.00 0.00 H+0 HETATM 153 H UNK 0 16.030 1.621 0.967 0.00 0.00 H+0 HETATM 154 H UNK 0 13.551 -1.788 -0.532 0.00 0.00 H+0 HETATM 155 H UNK 0 11.232 -1.381 -1.059 0.00 0.00 H+0 HETATM 156 H UNK 0 3.740 1.055 0.157 0.00 0.00 H+0 HETATM 157 H UNK 0 5.265 1.237 1.075 0.00 0.00 H+0 HETATM 158 H UNK 0 2.258 3.429 -0.792 0.00 0.00 H+0 HETATM 159 H UNK 0 2.886 6.968 -2.724 0.00 0.00 H+0 HETATM 160 H UNK 0 4.458 6.173 -3.098 0.00 0.00 H+0 HETATM 161 H UNK 0 4.152 6.668 -1.443 0.00 0.00 H+0 HETATM 162 H UNK 0 0.777 4.844 -2.164 0.00 0.00 H+0 HETATM 163 H UNK 0 1.523 5.896 -3.475 0.00 0.00 H+0 HETATM 164 H UNK 0 1.544 4.138 -3.631 0.00 0.00 H+0 HETATM 165 H UNK 0 3.245 3.559 -3.549 0.00 0.00 H+0 HETATM 166 H UNK 0 3.283 6.795 0.718 0.00 0.00 H+0 HETATM 167 H UNK 0 2.070 7.266 -0.545 0.00 0.00 H+0 HETATM 168 H UNK 0 1.568 7.101 1.148 0.00 0.00 H+0 HETATM 169 H UNK 0 0.154 3.294 -0.510 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.197 2.962 1.260 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.544 5.077 -1.613 0.00 0.00 H+0 HETATM 172 H UNK 0 -0.664 6.283 -0.541 0.00 0.00 H+0 HETATM 173 H UNK 0 -2.425 6.136 -0.514 0.00 0.00 H+0 HETATM 174 H UNK 0 -2.134 2.125 1.676 0.00 0.00 H+0 HETATM 175 H UNK 0 -3.490 2.876 2.585 0.00 0.00 H+0 HETATM 176 H UNK 0 -3.320 1.918 -0.266 0.00 0.00 H+0 HETATM 177 H UNK 0 -7.305 2.397 0.854 0.00 0.00 H+0 HETATM 178 H UNK 0 -5.517 4.094 2.450 0.00 0.00 H+0 HETATM 179 H UNK 0 -9.524 6.051 1.758 0.00 0.00 H+0 HETATM 180 H UNK 0 -9.116 8.295 0.544 0.00 0.00 H+0 HETATM 181 H UNK 0 -7.295 7.987 0.693 0.00 0.00 H+0 HETATM 182 H UNK 0 -7.508 8.047 3.166 0.00 0.00 H+0 HETATM 183 H UNK 0 -10.356 7.424 3.414 0.00 0.00 H+0 HETATM 184 H UNK 0 -9.472 8.674 4.297 0.00 0.00 H+0 HETATM 185 H UNK 0 -10.267 9.096 2.691 0.00 0.00 H+0 HETATM 186 H UNK 0 -6.945 3.583 4.532 0.00 0.00 H+0 HETATM 187 H UNK 0 -5.522 2.586 4.227 0.00 0.00 H+0 HETATM 188 H UNK 0 -7.992 1.346 4.692 0.00 0.00 H+0 HETATM 189 H UNK 0 -7.672 -3.587 -0.761 0.00 0.00 H+0 HETATM 190 H UNK 0 -11.547 -5.406 -2.475 0.00 0.00 H+0 CONECT 1 2 107 108 109 CONECT 2 1 3 CONECT 3 2 4 106 CONECT 4 3 5 110 CONECT 5 4 6 111 CONECT 6 5 7 105 CONECT 7 6 8 CONECT 8 7 9 103 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 112 CONECT 12 11 13 101 113 CONECT 13 12 14 114 115 CONECT 14 13 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 22 116 CONECT 18 17 19 20 21 CONECT 19 18 117 118 119 CONECT 20 18 120 121 122 CONECT 21 18 123 CONECT 22 17 23 24 CONECT 23 22 124 125 126 CONECT 24 22 25 26 CONECT 25 24 CONECT 26 24 27 127 128 CONECT 27 26 28 29 CONECT 28 27 129 130 131 CONECT 29 27 30 31 CONECT 30 29 CONECT 31 29 32 132 133 CONECT 32 31 33 134 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 47 135 CONECT 36 35 37 44 136 CONECT 37 36 38 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 42 137 CONECT 41 40 42 138 139 CONECT 42 41 43 40 140 CONECT 43 42 141 142 143 CONECT 44 36 45 144 145 CONECT 45 44 46 146 CONECT 46 45 47 CONECT 47 46 48 35 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 66 147 CONECT 51 50 52 148 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 65 CONECT 55 54 56 149 CONECT 56 55 57 CONECT 57 56 58 64 CONECT 58 57 59 150 CONECT 59 58 60 62 CONECT 60 59 61 CONECT 61 60 151 152 153 CONECT 62 59 63 154 CONECT 63 62 64 155 CONECT 64 63 65 57 CONECT 65 64 54 CONECT 66 50 67 156 157 CONECT 67 66 68 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 75 158 CONECT 71 70 72 73 74 CONECT 72 71 159 160 161 CONECT 73 71 162 163 164 CONECT 74 71 165 CONECT 75 70 76 77 CONECT 76 75 166 167 168 CONECT 77 75 78 79 CONECT 78 77 CONECT 79 77 80 169 170 CONECT 80 79 81 82 CONECT 81 80 171 172 173 CONECT 82 80 83 84 CONECT 83 82 CONECT 84 82 85 174 175 CONECT 85 84 86 176 CONECT 86 85 87 88 CONECT 87 86 CONECT 88 86 89 100 177 CONECT 89 88 90 97 178 CONECT 90 89 91 CONECT 91 90 92 93 CONECT 92 91 CONECT 93 91 94 95 179 CONECT 94 93 95 180 181 CONECT 95 94 96 93 182 CONECT 96 95 183 184 185 CONECT 97 89 98 186 187 CONECT 98 97 99 188 CONECT 99 98 100 CONECT 100 99 101 88 CONECT 101 100 102 12 CONECT 102 101 CONECT 103 8 104 189 CONECT 104 103 105 CONECT 105 104 106 6 CONECT 106 105 3 190 CONECT 107 1 CONECT 108 1 CONECT 109 1 CONECT 110 4 CONECT 111 5 CONECT 112 11 CONECT 113 12 CONECT 114 13 CONECT 115 13 CONECT 116 17 CONECT 117 19 CONECT 118 19 CONECT 119 19 CONECT 120 20 CONECT 121 20 CONECT 122 20 CONECT 123 21 CONECT 124 23 CONECT 125 23 CONECT 126 23 CONECT 127 26 CONECT 128 26 CONECT 129 28 CONECT 130 28 CONECT 131 28 CONECT 132 31 CONECT 133 31 CONECT 134 32 CONECT 135 35 CONECT 136 36 CONECT 137 40 CONECT 138 41 CONECT 139 41 CONECT 140 42 CONECT 141 43 CONECT 142 43 CONECT 143 43 CONECT 144 44 CONECT 145 44 CONECT 146 45 CONECT 147 50 CONECT 148 51 CONECT 149 55 CONECT 150 58 CONECT 151 61 CONECT 152 61 CONECT 153 61 CONECT 154 62 CONECT 155 63 CONECT 156 66 CONECT 157 66 CONECT 158 70 CONECT 159 72 CONECT 160 72 CONECT 161 72 CONECT 162 73 CONECT 163 73 CONECT 164 73 CONECT 165 74 CONECT 166 76 CONECT 167 76 CONECT 168 76 CONECT 169 79 CONECT 170 79 CONECT 171 81 CONECT 172 81 CONECT 173 81 CONECT 174 84 CONECT 175 84 CONECT 176 85 CONECT 177 88 CONECT 178 89 CONECT 179 93 CONECT 180 94 CONECT 181 94 CONECT 182 95 CONECT 183 96 CONECT 184 96 CONECT 185 96 CONECT 186 97 CONECT 187 97 CONECT 188 98 CONECT 189 103 CONECT 190 106 MASTER 0 0 0 0 0 0 0 0 190 0 396 0 END SMILES for NP0023110 (Quinoxapeptin A)[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])N(C(=O)C([H])([H])N(C(=O)C([H])([H])N([H])C(=O)[C@@]2([H])N(N=C([H])C([H])([H])[C@]2([H])OC(=O)[C@]2([H])C([H])([H])[C@@]2([H])C([H])([H])[H])C(=O)[C@]([H])(N([H])C(=O)C2=C([H])N=C3C([H])=C(OC([H])([H])[H])C([H])=C([H])C3=N2)C([H])([H])OC(=O)[C@@]([H])(N(C(=O)C([H])([H])N(C(=O)C([H])([H])N([H])C(=O)[C@@]2([H])N(N=C([H])C([H])([H])[C@]2([H])OC(=O)[C@]2([H])C([H])([H])[C@@]2([H])C([H])([H])[H])C(=O)[C@]([H])(N([H])C(=O)C2=NC3=C([H])C([H])=C(OC([H])([H])[H])C([H])=C3N=C2[H])C([H])([H])OC1=O)C([H])([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0023110 (Quinoxapeptin A)InChI=1S/C68H84N16O22/c1-33-21-37(33)63(95)105-47-17-19-73-83-53(47)59(91)71-27-49(85)79(7)29-51(87)81(9)56(68(5,6)100)66(98)104-32-46(78-58(90)44-26-70-42-24-36(102-12)14-16-40(42)76-44)62(94)84-54(48(18-20-74-84)106-64(96)38-22-34(38)2)60(92)72-28-50(86)80(8)30-52(88)82(10)55(67(3,4)99)65(97)103-31-45(61(83)93)77-57(89)43-25-69-41-23-35(101-11)13-15-39(41)75-43/h13-16,19-20,23-26,33-34,37-38,45-48,53-56,99-100H,17-18,21-22,27-32H2,1-12H3,(H,71,91)(H,72,92)(H,77,89)(H,78,90)/t33-,34-,37-,38-,45-,46-,47+,48+,53+,54+,55-,56-/m1/s1 3D Structure for NP0023110 (Quinoxapeptin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C68H84N16O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1477.5100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1476.59461 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R,7S,16S,17S,23R,27S,36S,37S)-7,27-bis(2-hydroxypropan-2-yl)-3,23-bis(6-methoxyquinoxaline-2-amido)-8,11,28,31-tetramethyl-37-[(1R,2R)-2-methylcyclopropanecarbonyloxy]-2,6,9,12,15,22,26,29,32,35-decaoxo-5,25-dioxa-1,8,11,14,20,21,28,31,34,40-decaazatricyclo[34.4.0.0^{16,21}]tetraconta-19,39-dien-17-yl (1R,2R)-2-methylcyclopropane-1-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R,7S,16S,17S,23R,27S,36S,37S)-7,27-bis(2-hydroxypropan-2-yl)-3,23-bis(6-methoxyquinoxaline-2-amido)-8,11,28,31-tetramethyl-37-[(1R,2R)-2-methylcyclopropanecarbonyloxy]-2,6,9,12,15,22,26,29,32,35-decaoxo-5,25-dioxa-1,8,11,14,20,21,28,31,34,40-decaazatricyclo[34.4.0.0^{16,21}]tetraconta-19,39-dien-17-yl (1R,2R)-2-methylcyclopropane-1-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=CC2=NC=C(N=C2C=C1)C(=O)N[C@@H]1COC(=O)[C@@H](N(C)C(=O)CN(C)C(=O)CNC(=O)[C@@H]2[C@H](CC=NN2C(=O)[C@@H](COC(=O)[C@@H](N(C)C(=O)CN(C)C(=O)CNC(=O)[C@@H]2C(CC=NN2C1=O)OC(=O)[C@@H]1C[C@H]1C)C(C)(C)O)NC(=O)C1=CN=C2C=C(OC)C=CC2=N1)OC(=O)[C@@H]1C[C@H]1C)C(C)(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C68H84N16O22/c1-33-21-37(33)63(95)105-47-17-19-73-83-53(47)59(91)71-27-49(85)79(7)29-51(87)81(9)56(68(5,6)100)66(98)104-32-46(78-58(90)44-26-70-42-24-36(102-12)14-16-40(42)76-44)62(94)84-54(48(18-20-74-84)106-64(96)38-22-34(38)2)60(92)72-28-50(86)80(8)30-52(88)82(10)55(67(3,4)99)65(97)103-31-45(61(83)93)77-57(89)43-25-69-41-23-35(101-11)13-15-39(41)75-43/h13-16,19-20,23-26,33-34,37-38,45-48,53-56,99-100H,17-18,21-22,27-32H2,1-12H3,(H,71,91)(H,72,92)(H,77,89)(H,78,90)/t33-,34-,37-,38-,45-,46-,47+,48?,53+,54+,55-,56-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UQBUPZAJDRSUTD-RRAZMALHSA-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 | NPA005306 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00016200 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78440136 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584572 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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