Showing NP-Card for Wewakazole B (NP0015266)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 00:26:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:19:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0015266 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Wewakazole B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Wewakazole B is found in Moorea producens. Wewakazole B was first documented in 2016 (PMID: 26980238). Based on a literature review very few articles have been published on (4S,11S,17S,20S,27S,33S,39S,45S)-11,45-dibenzyl-20-[(2S)-butan-2-yl]-2,9,18,25,40,43-hexahydroxy-4,7,27,48-tetramethyl-6,22,47-trioxa-3,10,13,19,26,29,35,41,44,49,50,51-dodecaazaheptacyclo[44.2.1.1⁵,⁸.1²¹,²⁴.0¹³,¹⁷.0²⁹,³³.0³⁵,³⁹]Henpentaconta-1(48),2,5(51),7,9,18,21(50),23,25,40,43,46(49)-dodecaene-12,28,34-trione. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0015266 (Wewakazole B)
Mrv1652307042107103D
152160 0 0 0 0 999 V2000
-6.6784 -5.2475 0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3364 -4.7400 0.3823 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5729 -3.4029 -0.2293 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5735 -3.4769 -1.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2549 -2.8375 -0.7159 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4096 -1.5353 -1.3229 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8333 -0.3408 -0.7152 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7992 0.2737 -1.2623 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2891 0.3046 0.4977 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6002 -0.4364 1.7801 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9933 0.0226 2.0999 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2245 1.2531 1.2874 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8783 1.5976 0.7801 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2827 2.8609 0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3048 3.6163 1.6855 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6453 3.4491 -0.5441 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7325 3.9517 -1.4836 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5904 4.9686 -0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6339 4.2234 0.1844 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1597 5.2601 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4692 5.7140 1.8327 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7577 6.4663 1.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4893 4.6367 2.7845 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6437 4.1352 3.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6284 3.9031 4.7086 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9152 3.8498 2.7604 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9606 3.3265 1.5305 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2367 3.1727 1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9789 3.5946 2.1522 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2306 4.0137 3.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6732 4.5763 4.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5766 2.5940 -0.1963 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8710 3.7664 -1.0924 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9720 4.6026 -0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7707 5.6824 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7957 6.4930 0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0932 6.2135 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3188 5.1329 -0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2555 4.3273 -1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4385 1.8283 -0.6648 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4813 0.4942 -1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4996 0.0717 -1.7944 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5888 -0.4660 -0.8869 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5179 -1.5961 -1.7996 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0231 -2.8684 -1.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1448 -3.3533 -2.3118 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.5819 -4.4280 -1.1091 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.0503 -7.6570 1.5002 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2613 -7.4290 2.7881 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.1666 0.3361 0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4179 -1.4929 1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7128 -0.7607 1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1980 0.1268 3.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9667 1.1770 0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6004 2.0314 1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2001 5.9849 -3.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.4502 6.0432 1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4173 4.1727 3.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.7740 5.9031 0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5906 7.3313 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8903 6.8490 0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3393 4.9551 -0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5292 3.5047 -1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5125 2.3547 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6877 -0.7740 0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5303 0.1242 -1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8915 -1.4089 -2.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7699 -3.6291 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9664 -4.2220 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1979 -2.6494 0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1689 -3.7928 -1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2807 -5.1636 -0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8489 -6.1340 -2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2029 -4.6173 -2.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7770 -5.6918 1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1009 -7.9699 1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5781 -8.3799 0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3858 -8.1005 2.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8988 -7.6539 3.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7713 -5.3853 3.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0029 -5.7006 3.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
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80 81 1 0 0 0 0
81 82 2 0 0 0 0
81 5 1 0 0 0 0
13 9 1 0 0 0 0
23 18 1 0 0 0 0
31 27 2 0 0 0 0
42 38 2 0 0 0 0
51 46 1 0 0 0 0
63 59 1 0 0 0 0
70 66 1 0 0 0 0
82 78 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
2 86 1 0 0 0 0
2 87 1 0 0 0 0
3 88 1 1 0 0 0
4 89 1 0 0 0 0
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M END
3D MOL for NP0015266 (Wewakazole B)
RDKit 3D
152160 0 0 0 0 0 0 0 0999 V2000
-6.6784 -5.2475 0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3364 -4.7400 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5729 -3.4029 -0.2293 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5735 -3.4769 -1.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2549 -2.8375 -0.7159 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4096 -1.5353 -1.3229 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8333 -0.3408 -0.7152 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7992 0.2737 -1.2623 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2891 0.3046 0.4977 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6002 -0.4364 1.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9933 0.0226 2.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2245 1.2531 1.2874 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8783 1.5976 0.7801 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2827 2.8609 0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3048 3.6163 1.6855 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6453 3.4491 -0.5441 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7325 3.9517 -1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5904 4.9686 -0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2443 6.2989 -0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0854 7.2557 -0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2458 6.8832 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5918 5.5588 0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7495 4.6179 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7661 2.6126 -1.3061 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4892 3.0376 -1.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9749 2.5122 -2.8448 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6964 4.0911 -1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6339 4.2234 0.1844 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1597 5.2601 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5707 5.7482 -0.6818 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0859 5.0817 -1.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3269 5.3376 -3.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4692 5.7140 1.8327 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7577 6.4663 1.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4893 4.6367 2.7845 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6437 4.1352 3.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6284 3.9031 4.7086 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9152 3.8498 2.7604 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9606 3.3265 1.5305 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2367 3.1727 1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9789 3.5946 2.1522 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2306 4.0137 3.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6732 4.5763 4.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5766 2.5940 -0.1963 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8710 3.7664 -1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9720 4.6026 -0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7707 5.6824 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7957 6.4930 0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0932 6.2135 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3188 5.1329 -0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2555 4.3273 -1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4385 1.8283 -0.6648 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4813 0.4942 -1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4996 0.0717 -1.7944 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5888 -0.4660 -0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5179 -1.5961 -1.7996 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0231 -2.8684 -1.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3495 4.4018 -3.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2001 5.9849 -3.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5857 5.8985 -3.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3382 6.4488 2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5712 7.5295 1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2677 6.4350 2.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4502 6.0432 1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4173 4.1727 3.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3480 3.9294 5.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7771 4.6613 4.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2699 5.6061 4.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4544 1.9421 -0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1256 3.3519 -2.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9413 4.3775 -1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7740 5.9031 0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5906 7.3313 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8903 6.8490 0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3393 4.9551 -0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5292 3.5047 -1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.1979 -2.6494 0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1689 -3.7928 -1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2807 -5.1636 -0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8489 -6.1340 -2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2029 -4.6173 -2.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7770 -5.6918 1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4823 -6.0586 -4.0278 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 1 0
12 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
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16 24 1 0
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27 28 1 0
28 29 2 0
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40 44 1 0
44 45 1 0
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49 50 1 0
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44 52 1 0
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55 56 1 0
56 57 1 0
57 58 2 0
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60 61 1 0
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13 9 1 0
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31 27 2 0
42 38 2 0
51 46 1 0
63 59 1 0
70 66 1 0
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3 88 1 1
4 89 1 0
4 90 1 0
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9 94 1 6
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11 97 1 0
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12 99 1 0
12100 1 0
16101 1 1
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17103 1 0
19104 1 0
20105 1 0
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32110 1 0
32111 1 0
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35117 1 0
43118 1 0
43119 1 0
43120 1 0
44121 1 1
45122 1 0
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50127 1 0
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61136 1 0
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69145 1 0
69146 1 0
73147 1 1
74148 1 0
74149 1 0
74150 1 0
75151 1 0
79152 1 0
M END
3D SDF for NP0015266 (Wewakazole B)
Mrv1652307042107103D
152160 0 0 0 0 999 V2000
-6.6784 -5.2475 0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3364 -4.7400 0.3823 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5729 -3.4029 -0.2293 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.2549 -2.8375 -0.7159 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.8333 -0.3408 -0.7152 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7992 0.2737 -1.2623 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2891 0.3046 0.4977 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6002 -0.4364 1.7801 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9933 0.0226 2.0999 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2245 1.2531 1.2874 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8783 1.5976 0.7801 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2827 2.8609 0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3048 3.6163 1.6855 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6453 3.4491 -0.5441 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7325 3.9517 -1.4836 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5904 4.9686 -0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2443 6.2989 -0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0854 7.2557 -0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2458 6.8832 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5918 5.5588 0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7495 4.6179 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7661 2.6126 -1.3061 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4892 3.0376 -1.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6964 4.0911 -1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6339 4.2234 0.1844 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1597 5.2601 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5707 5.7482 -0.6818 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0859 5.0817 -1.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3269 5.3376 -3.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4692 5.7140 1.8327 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7577 6.4663 1.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4893 4.6367 2.7845 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6437 4.1352 3.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6284 3.9031 4.7086 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9152 3.8498 2.7604 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9606 3.3265 1.5305 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2367 3.1727 1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9789 3.5946 2.1522 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2306 4.0137 3.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6732 4.5763 4.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5766 2.5940 -0.1963 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8710 3.7664 -1.0924 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9720 4.6026 -0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7707 5.6824 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7957 6.4930 0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0932 6.2135 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3188 5.1329 -0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2555 4.3273 -1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4385 1.8283 -0.6648 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4813 0.4942 -1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4996 0.0717 -1.7944 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5888 -0.4660 -0.8869 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5179 -1.5961 -1.7996 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0231 -2.8684 -1.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1448 -3.3533 -2.3118 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3897 -3.7833 -0.4227 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8428 -3.6622 -0.0407 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5819 -4.4280 -1.1091 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4702 -5.1455 -1.8914 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3759 -5.1625 -0.9054 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4791 -6.1496 -0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0575 -6.9729 -1.2810 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0551 -6.2337 0.9283 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0503 -7.6570 1.5002 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2613 -7.4290 2.7881 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8565 -5.9655 2.7655 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7229 -5.8046 1.2899 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6735 -5.3759 0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3005 -4.1554 0.6615 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1018 -6.0747 -0.5610 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0374 -7.5502 -0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2106 -5.5459 -1.8794 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7714 -5.4461 -2.9164 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4742 -5.7532 -4.1216 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1500 -4.9958 -2.6688 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1666 0.3361 0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9295 0.0307 2.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4179 -1.4929 1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7128 -0.7607 1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1980 0.1268 3.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9667 1.1770 0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6004 2.0314 1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0114 4.3159 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2690 4.3839 -2.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3464 3.0913 -1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3371 6.6159 -1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8178 8.2912 -0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8667 7.6595 0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5108 5.2987 0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0790 3.5940 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0407 1.6507 -1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3495 4.4018 -3.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2001 5.9849 -3.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5857 5.8985 -3.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5712 7.5295 1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2677 6.4350 2.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4502 6.0432 1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.3480 3.9294 5.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7771 4.6613 4.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2699 5.6061 4.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4544 1.9421 -0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.9413 4.3775 -1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7740 5.9031 0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5906 7.3313 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8903 6.8490 0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3393 4.9551 -0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5292 3.5047 -1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5125 2.3547 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6877 -0.7740 0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5303 0.1242 -1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7770 -5.6918 1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8988 -7.6539 3.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4823 -6.0586 -4.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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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
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11 12 1 0 0 0 0
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12100 1 0 0 0 0
16101 1 1 0 0 0
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20105 1 0 0 0 0
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24109 1 0 0 0 0
32110 1 0 0 0 0
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43119 1 0 0 0 0
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50127 1 0 0 0 0
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56132 1 0 0 0 0
59133 1 1 0 0 0
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60135 1 0 0 0 0
61136 1 0 0 0 0
61137 1 0 0 0 0
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74149 1 0 0 0 0
74150 1 0 0 0 0
75151 1 0 0 0 0
79152 1 0 0 0 0
M END
> <DATABASE_ID>
NP0015266
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]N1C(=O)[C@@]2([H])N(C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C(=O)C4=C([H])OC(=N4)[C@@]([H])(N([H])C(=O)[C@@]4([H])N(C(=O)[C@@]([H])(N([H])C(=O)C5=C(OC(=N5)[C@@]([H])(N([H])C(=O)C5=C(OC(=N5)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C4([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])([H])C2([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C58H70N12O12/c1-7-31(2)45-55-64-40(30-80-55)48(72)61-33(4)56(77)70-26-16-23-43(70)58(79)69-25-14-21-41(69)49(73)59-29-44(71)62-38(27-36-17-10-8-11-18-36)54-67-46(35(6)82-54)51(75)60-32(3)53-66-47(34(5)81-53)52(76)63-39(28-37-19-12-9-13-20-37)57(78)68-24-15-22-42(68)50(74)65-45/h8-13,17-20,30-33,38-39,41-43,45H,7,14-16,21-29H2,1-6H3,(H,59,73)(H,60,75)(H,61,72)(H,62,71)(H,63,76)(H,65,74)/t31-,32-,33-,38-,39-,41-,42-,43-,45-/m0/s1
> <INCHI_KEY>
QDAUOBXWEKQKBF-DOWNRXLQSA-N
> <FORMULA>
C58H70N12O12
> <MOLECULAR_WEIGHT>
1127.27
> <EXACT_MASS>
1126.523615742
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
152
> <JCHEM_AVERAGE_POLARIZABILITY>
118.40190346324188
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S,11S,17S,20S,27S,33S,39S,45S)-11,45-dibenzyl-20-[(2S)-butan-2-yl]-4,7,27,48-tetramethyl-6,22,47-trioxa-3,10,13,19,26,29,35,41,44,49,50,51-dodecaazaheptacyclo[44.2.1.1^{5,8}.1^{21,24}.0^{13,17}.0^{29,33}.0^{35,39}]henpentaconta-1(48),5(51),7,21(50),23,46(49)-hexaene-2,9,12,18,25,28,34,40,43-nonone
> <ALOGPS_LOGP>
3.35
> <JCHEM_LOGP>
1.379343420333332
> <ALOGPS_LOGS>
-4.43
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.446162389031606
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.986561187181747
> <JCHEM_PKA_STRONGEST_BASIC>
-2.242342481391072
> <JCHEM_POLAR_SURFACE_AREA>
313.61999999999995
> <JCHEM_REFRACTIVITY>
293.72980000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.21e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4S,11S,17S,20S,27S,33S,39S,45S)-11,45-dibenzyl-20-[(2S)-butan-2-yl]-4,7,27,48-tetramethyl-6,22,47-trioxa-3,10,13,19,26,29,35,41,44,49,50,51-dodecaazaheptacyclo[44.2.1.1^{5,8}.1^{21,24}.0^{13,17}.0^{29,33}.0^{35,39}]henpentaconta-1(48),5(51),7,21(50),23,46(49)-hexaene-2,9,12,18,25,28,34,40,43-nonone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0015266 (Wewakazole B)
RDKit 3D
152160 0 0 0 0 0 0 0 0999 V2000
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43120 1 0
44121 1 1
45122 1 0
45123 1 0
47124 1 0
48125 1 0
49126 1 0
50127 1 0
51128 1 0
52129 1 0
55130 1 0
55131 1 0
56132 1 0
59133 1 1
60134 1 0
60135 1 0
61136 1 0
61137 1 0
62138 1 0
62139 1 0
66140 1 1
67141 1 0
67142 1 0
68143 1 0
68144 1 0
69145 1 0
69146 1 0
73147 1 1
74148 1 0
74149 1 0
74150 1 0
75151 1 0
79152 1 0
M END
PDB for NP0015266 (Wewakazole B)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -6.678 -5.247 0.911 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.336 -4.740 0.382 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.573 -3.403 -0.229 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.574 -3.477 -1.378 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.255 -2.837 -0.716 0.00 0.00 C+0 HETATM 6 N UNK 0 -4.410 -1.535 -1.323 0.00 0.00 N+0 HETATM 7 C UNK 0 -4.833 -0.341 -0.715 0.00 0.00 C+0 HETATM 8 O UNK 0 -5.799 0.274 -1.262 0.00 0.00 O+0 HETATM 9 C UNK 0 -4.289 0.305 0.498 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.600 -0.436 1.780 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.993 0.023 2.100 0.00 0.00 C+0 HETATM 12 C UNK 0 -6.224 1.253 1.287 0.00 0.00 C+0 HETATM 13 N UNK 0 -4.878 1.598 0.780 0.00 0.00 N+0 HETATM 14 C UNK 0 -4.283 2.861 0.627 0.00 0.00 C+0 HETATM 15 O UNK 0 -4.305 3.616 1.686 0.00 0.00 O+0 HETATM 16 C UNK 0 -3.645 3.449 -0.544 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.732 3.952 -1.484 0.00 0.00 C+0 HETATM 18 C UNK 0 -5.590 4.969 -0.888 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.244 6.299 -0.969 0.00 0.00 C+0 HETATM 20 C UNK 0 -6.085 7.256 -0.391 0.00 0.00 C+0 HETATM 21 C UNK 0 -7.246 6.883 0.253 0.00 0.00 C+0 HETATM 22 C UNK 0 -7.592 5.559 0.335 0.00 0.00 C+0 HETATM 23 C UNK 0 -6.750 4.618 -0.242 0.00 0.00 C+0 HETATM 24 N UNK 0 -2.766 2.613 -1.306 0.00 0.00 N+0 HETATM 25 C UNK 0 -1.489 3.038 -1.800 0.00 0.00 C+0 HETATM 26 O UNK 0 -0.975 2.512 -2.845 0.00 0.00 O+0 HETATM 27 C UNK 0 -0.696 4.091 -1.147 0.00 0.00 C+0 HETATM 28 N UNK 0 -0.634 4.223 0.184 0.00 0.00 N+0 HETATM 29 C UNK 0 0.160 5.260 0.450 0.00 0.00 C+0 HETATM 30 O UNK 0 0.571 5.748 -0.682 0.00 0.00 O+0 HETATM 31 C UNK 0 0.086 5.082 -1.696 0.00 0.00 C+0 HETATM 32 C UNK 0 0.327 5.338 -3.159 0.00 0.00 C+0 HETATM 33 C UNK 0 0.469 5.714 1.833 0.00 0.00 C+0 HETATM 34 C UNK 0 1.758 6.466 1.845 0.00 0.00 C+0 HETATM 35 N UNK 0 0.489 4.637 2.785 0.00 0.00 N+0 HETATM 36 C UNK 0 1.644 4.135 3.447 0.00 0.00 C+0 HETATM 37 O UNK 0 1.628 3.903 4.709 0.00 0.00 O+0 HETATM 38 C UNK 0 2.915 3.850 2.760 0.00 0.00 C+0 HETATM 39 N UNK 0 2.961 3.326 1.531 0.00 0.00 N+0 HETATM 40 C UNK 0 4.237 3.173 1.164 0.00 0.00 C+0 HETATM 41 O UNK 0 4.979 3.595 2.152 0.00 0.00 O+0 HETATM 42 C UNK 0 4.231 4.014 3.140 0.00 0.00 C+0 HETATM 43 C UNK 0 4.673 4.576 4.460 0.00 0.00 C+0 HETATM 44 C UNK 0 4.577 2.594 -0.196 0.00 0.00 C+0 HETATM 45 C UNK 0 4.871 3.766 -1.092 0.00 0.00 C+0 HETATM 46 C UNK 0 5.972 4.603 -0.652 0.00 0.00 C+0 HETATM 47 C UNK 0 5.771 5.682 0.170 0.00 0.00 C+0 HETATM 48 C UNK 0 6.796 6.493 0.604 0.00 0.00 C+0 HETATM 49 C UNK 0 8.093 6.213 0.200 0.00 0.00 C+0 HETATM 50 C UNK 0 8.319 5.133 -0.627 0.00 0.00 C+0 HETATM 51 C UNK 0 7.255 4.327 -1.052 0.00 0.00 C+0 HETATM 52 N UNK 0 3.438 1.828 -0.665 0.00 0.00 N+0 HETATM 53 C UNK 0 3.481 0.494 -1.124 0.00 0.00 C+0 HETATM 54 O UNK 0 2.500 0.072 -1.794 0.00 0.00 O+0 HETATM 55 C UNK 0 4.589 -0.466 -0.887 0.00 0.00 C+0 HETATM 56 N UNK 0 4.518 -1.596 -1.800 0.00 0.00 N+0 HETATM 57 C UNK 0 4.023 -2.868 -1.534 0.00 0.00 C+0 HETATM 58 O UNK 0 3.145 -3.353 -2.312 0.00 0.00 O+0 HETATM 59 C UNK 0 4.390 -3.783 -0.423 0.00 0.00 C+0 HETATM 60 C UNK 0 5.843 -3.662 -0.041 0.00 0.00 C+0 HETATM 61 C UNK 0 6.582 -4.428 -1.109 0.00 0.00 C+0 HETATM 62 C UNK 0 5.470 -5.146 -1.891 0.00 0.00 C+0 HETATM 63 N UNK 0 4.376 -5.162 -0.905 0.00 0.00 N+0 HETATM 64 C UNK 0 3.479 -6.150 -0.437 0.00 0.00 C+0 HETATM 65 O UNK 0 3.058 -6.973 -1.281 0.00 0.00 O+0 HETATM 66 C UNK 0 3.055 -6.234 0.928 0.00 0.00 C+0 HETATM 67 C UNK 0 3.050 -7.657 1.500 0.00 0.00 C+0 HETATM 68 C UNK 0 2.261 -7.429 2.788 0.00 0.00 C+0 HETATM 69 C UNK 0 1.857 -5.965 2.765 0.00 0.00 C+0 HETATM 70 N UNK 0 1.723 -5.805 1.290 0.00 0.00 N+0 HETATM 71 C UNK 0 0.674 -5.376 0.480 0.00 0.00 C+0 HETATM 72 O UNK 0 0.301 -4.155 0.662 0.00 0.00 O+0 HETATM 73 C UNK 0 -0.102 -6.075 -0.561 0.00 0.00 C+0 HETATM 74 C UNK 0 -0.037 -7.550 -0.520 0.00 0.00 C+0 HETATM 75 N UNK 0 0.211 -5.546 -1.879 0.00 0.00 N+0 HETATM 76 C UNK 0 -0.771 -5.446 -2.916 0.00 0.00 C+0 HETATM 77 O UNK 0 -0.474 -5.753 -4.122 0.00 0.00 O+0 HETATM 78 C UNK 0 -2.150 -4.996 -2.669 0.00 0.00 C+0 HETATM 79 C UNK 0 -3.371 -5.331 -3.233 0.00 0.00 C+0 HETATM 80 O UNK 0 -4.282 -4.613 -2.619 0.00 0.00 O+0 HETATM 81 C UNK 0 -3.748 -3.850 -1.713 0.00 0.00 C+0 HETATM 82 N UNK 0 -2.433 -4.075 -1.733 0.00 0.00 N+0 HETATM 83 H UNK 0 -6.602 -5.669 1.919 0.00 0.00 H+0 HETATM 84 H UNK 0 -7.414 -4.397 0.975 0.00 0.00 H+0 HETATM 85 H UNK 0 -7.062 -6.046 0.239 0.00 0.00 H+0 HETATM 86 H UNK 0 -4.975 -5.458 -0.384 0.00 0.00 H+0 HETATM 87 H UNK 0 -4.663 -4.657 1.247 0.00 0.00 H+0 HETATM 88 H UNK 0 -6.029 -2.733 0.529 0.00 0.00 H+0 HETATM 89 H UNK 0 -7.507 -2.933 -1.160 0.00 0.00 H+0 HETATM 90 H UNK 0 -6.880 -4.538 -1.584 0.00 0.00 H+0 HETATM 91 H UNK 0 -6.164 -3.080 -2.312 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.546 -2.875 0.120 0.00 0.00 H+0 HETATM 93 H UNK 0 -4.166 -1.507 -2.371 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.167 0.336 0.455 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.930 0.031 2.560 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.418 -1.493 1.784 0.00 0.00 H+0 HETATM 97 H UNK 0 -6.713 -0.761 1.722 0.00 0.00 H+0 HETATM 98 H UNK 0 -6.198 0.127 3.172 0.00 0.00 H+0 HETATM 99 H UNK 0 -6.967 1.177 0.490 0.00 0.00 H+0 HETATM 100 H UNK 0 -6.600 2.031 1.985 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.011 4.316 -0.205 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.269 4.384 -2.405 0.00 0.00 H+0 HETATM 103 H UNK 0 -5.346 3.091 -1.822 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.337 6.616 -1.471 0.00 0.00 H+0 HETATM 105 H UNK 0 -5.818 8.291 -0.454 0.00 0.00 H+0 HETATM 106 H UNK 0 -7.867 7.660 0.685 0.00 0.00 H+0 HETATM 107 H UNK 0 -8.511 5.299 0.848 0.00 0.00 H+0 HETATM 108 H UNK 0 -7.079 3.594 -0.146 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.041 1.651 -1.533 0.00 0.00 H+0 HETATM 110 H UNK 0 0.350 4.402 -3.741 0.00 0.00 H+0 HETATM 111 H UNK 0 1.200 5.985 -3.283 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.586 5.899 -3.510 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.338 6.449 2.126 0.00 0.00 H+0 HETATM 114 H UNK 0 1.571 7.529 1.606 0.00 0.00 H+0 HETATM 115 H UNK 0 2.268 6.435 2.825 0.00 0.00 H+0 HETATM 116 H UNK 0 2.450 6.043 1.102 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.417 4.173 3.024 0.00 0.00 H+0 HETATM 118 H UNK 0 4.348 3.929 5.292 0.00 0.00 H+0 HETATM 119 H UNK 0 5.777 4.661 4.418 0.00 0.00 H+0 HETATM 120 H UNK 0 4.270 5.606 4.533 0.00 0.00 H+0 HETATM 121 H UNK 0 5.454 1.942 -0.140 0.00 0.00 H+0 HETATM 122 H UNK 0 5.126 3.352 -2.108 0.00 0.00 H+0 HETATM 123 H UNK 0 3.941 4.378 -1.266 0.00 0.00 H+0 HETATM 124 H UNK 0 4.774 5.903 0.486 0.00 0.00 H+0 HETATM 125 H UNK 0 6.591 7.331 1.249 0.00 0.00 H+0 HETATM 126 H UNK 0 8.890 6.849 0.541 0.00 0.00 H+0 HETATM 127 H UNK 0 9.339 4.955 -0.915 0.00 0.00 H+0 HETATM 128 H UNK 0 7.529 3.505 -1.696 0.00 0.00 H+0 HETATM 129 H UNK 0 2.513 2.355 -0.644 0.00 0.00 H+0 HETATM 130 H UNK 0 4.688 -0.774 0.176 0.00 0.00 H+0 HETATM 131 H UNK 0 5.530 0.124 -1.095 0.00 0.00 H+0 HETATM 132 H UNK 0 4.891 -1.409 -2.782 0.00 0.00 H+0 HETATM 133 H UNK 0 3.770 -3.629 0.458 0.00 0.00 H+0 HETATM 134 H UNK 0 5.966 -4.222 0.913 0.00 0.00 H+0 HETATM 135 H UNK 0 6.198 -2.649 0.113 0.00 0.00 H+0 HETATM 136 H UNK 0 7.169 -3.793 -1.784 0.00 0.00 H+0 HETATM 137 H UNK 0 7.281 -5.164 -0.652 0.00 0.00 H+0 HETATM 138 H UNK 0 5.849 -6.134 -2.139 0.00 0.00 H+0 HETATM 139 H UNK 0 5.203 -4.617 -2.803 0.00 0.00 H+0 HETATM 140 H UNK 0 3.777 -5.692 1.633 0.00 0.00 H+0 HETATM 141 H UNK 0 4.101 -7.970 1.739 0.00 0.00 H+0 HETATM 142 H UNK 0 2.578 -8.380 0.831 0.00 0.00 H+0 HETATM 143 H UNK 0 1.386 -8.101 2.746 0.00 0.00 H+0 HETATM 144 H UNK 0 2.899 -7.654 3.666 0.00 0.00 H+0 HETATM 145 H UNK 0 2.771 -5.385 3.054 0.00 0.00 H+0 HETATM 146 H UNK 0 1.003 -5.701 3.344 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.203 -5.787 -0.434 0.00 0.00 H+0 HETATM 148 H UNK 0 0.264 -7.902 0.485 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.073 -7.954 -0.665 0.00 0.00 H+0 HETATM 150 H UNK 0 0.541 -8.023 -1.352 0.00 0.00 H+0 HETATM 151 H UNK 0 1.166 -5.216 -2.126 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.482 -6.059 -4.028 0.00 0.00 H+0 CONECT 1 2 83 84 85 CONECT 2 1 3 86 87 CONECT 3 2 4 5 88 CONECT 4 3 89 90 91 CONECT 5 3 6 81 92 CONECT 6 5 7 93 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 13 94 CONECT 10 9 11 95 96 CONECT 11 10 12 97 98 CONECT 12 11 13 99 100 CONECT 13 12 14 9 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 24 101 CONECT 17 16 18 102 103 CONECT 18 17 19 23 CONECT 19 18 20 104 CONECT 20 19 21 105 CONECT 21 20 22 106 CONECT 22 21 23 107 CONECT 23 22 18 108 CONECT 24 16 25 109 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 31 CONECT 28 27 29 CONECT 29 28 30 33 CONECT 30 29 31 CONECT 31 30 32 27 CONECT 32 31 110 111 112 CONECT 33 29 34 35 113 CONECT 34 33 114 115 116 CONECT 35 33 36 117 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 42 CONECT 39 38 40 CONECT 40 39 41 44 CONECT 41 40 42 CONECT 42 41 43 38 CONECT 43 42 118 119 120 CONECT 44 40 45 52 121 CONECT 45 44 46 122 123 CONECT 46 45 47 51 CONECT 47 46 48 124 CONECT 48 47 49 125 CONECT 49 48 50 126 CONECT 50 49 51 127 CONECT 51 50 46 128 CONECT 52 44 53 129 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 130 131 CONECT 56 55 57 132 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 63 133 CONECT 60 59 61 134 135 CONECT 61 60 62 136 137 CONECT 62 61 63 138 139 CONECT 63 62 64 59 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 70 140 CONECT 67 66 68 141 142 CONECT 68 67 69 143 144 CONECT 69 68 70 145 146 CONECT 70 69 71 66 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 75 147 CONECT 74 73 148 149 150 CONECT 75 73 76 151 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 79 82 CONECT 79 78 80 152 CONECT 80 79 81 CONECT 81 80 82 5 CONECT 82 81 78 CONECT 83 1 CONECT 84 1 CONECT 85 1 CONECT 86 2 CONECT 87 2 CONECT 88 3 CONECT 89 4 CONECT 90 4 CONECT 91 4 CONECT 92 5 CONECT 93 6 CONECT 94 9 CONECT 95 10 CONECT 96 10 CONECT 97 11 CONECT 98 11 CONECT 99 12 CONECT 100 12 CONECT 101 16 CONECT 102 17 CONECT 103 17 CONECT 104 19 CONECT 105 20 CONECT 106 21 CONECT 107 22 CONECT 108 23 CONECT 109 24 CONECT 110 32 CONECT 111 32 CONECT 112 32 CONECT 113 33 CONECT 114 34 CONECT 115 34 CONECT 116 34 CONECT 117 35 CONECT 118 43 CONECT 119 43 CONECT 120 43 CONECT 121 44 CONECT 122 45 CONECT 123 45 CONECT 124 47 CONECT 125 48 CONECT 126 49 CONECT 127 50 CONECT 128 51 CONECT 129 52 CONECT 130 55 CONECT 131 55 CONECT 132 56 CONECT 133 59 CONECT 134 60 CONECT 135 60 CONECT 136 61 CONECT 137 61 CONECT 138 62 CONECT 139 62 CONECT 140 66 CONECT 141 67 CONECT 142 67 CONECT 143 68 CONECT 144 68 CONECT 145 69 CONECT 146 69 CONECT 147 73 CONECT 148 74 CONECT 149 74 CONECT 150 74 CONECT 151 75 CONECT 152 79 MASTER 0 0 0 0 0 0 0 0 152 0 320 0 END SMILES for NP0015266 (Wewakazole B)[H]N1C(=O)[C@@]2([H])N(C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C(=O)C4=C([H])OC(=N4)[C@@]([H])(N([H])C(=O)[C@@]4([H])N(C(=O)[C@@]([H])(N([H])C(=O)C5=C(OC(=N5)[C@@]([H])(N([H])C(=O)C5=C(OC(=N5)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C4([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])([H])C2([H])[H] INCHI for NP0015266 (Wewakazole B)InChI=1S/C58H70N12O12/c1-7-31(2)45-55-64-40(30-80-55)48(72)61-33(4)56(77)70-26-16-23-43(70)58(79)69-25-14-21-41(69)49(73)59-29-44(71)62-38(27-36-17-10-8-11-18-36)54-67-46(35(6)82-54)51(75)60-32(3)53-66-47(34(5)81-53)52(76)63-39(28-37-19-12-9-13-20-37)57(78)68-24-15-22-42(68)50(74)65-45/h8-13,17-20,30-33,38-39,41-43,45H,7,14-16,21-29H2,1-6H3,(H,59,73)(H,60,75)(H,61,72)(H,62,71)(H,63,76)(H,65,74)/t31-,32-,33-,38-,39-,41-,42-,43-,45-/m0/s1 3D Structure for NP0015266 (Wewakazole B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C58H70N12O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1127.2700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1126.52362 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4S,11S,17S,20S,27S,33S,39S,45S)-11,45-dibenzyl-20-[(2S)-butan-2-yl]-4,7,27,48-tetramethyl-6,22,47-trioxa-3,10,13,19,26,29,35,41,44,49,50,51-dodecaazaheptacyclo[44.2.1.1^{5,8}.1^{21,24}.0^{13,17}.0^{29,33}.0^{35,39}]henpentaconta-1(48),5(51),7,21(50),23,46(49)-hexaene-2,9,12,18,25,28,34,40,43-nonone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4S,11S,17S,20S,27S,33S,39S,45S)-11,45-dibenzyl-20-[(2S)-butan-2-yl]-4,7,27,48-tetramethyl-6,22,47-trioxa-3,10,13,19,26,29,35,41,44,49,50,51-dodecaazaheptacyclo[44.2.1.1^{5,8}.1^{21,24}.0^{13,17}.0^{29,33}.0^{35,39}]henpentaconta-1(48),5(51),7,21(50),23,46(49)-hexaene-2,9,12,18,25,28,34,40,43-nonone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)C2=C(C)OC(=N2)[C@H](C)NC(=O)C2=C(C)OC(=N2)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)C2=COC1=N2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H70N12O12/c1-7-31(2)45-55-64-40(30-80-55)48(72)61-33(4)56(77)70-26-16-23-43(70)58(79)69-25-14-21-41(69)49(73)59-29-44(71)62-38(27-36-17-10-8-11-18-36)54-67-46(35(6)82-54)51(75)60-32(3)53-66-47(34(5)81-53)52(76)63-39(28-37-19-12-9-13-20-37)57(78)68-24-15-22-42(68)50(74)65-45/h8-13,17-20,30-33,38-39,41-43,45H,7,14-16,21-29H2,1-6H3,(H,59,73)(H,60,75)(H,61,72)(H,62,71)(H,63,76)(H,65,74)/t31-,32-,33-,38-,39-,41-,42-,43-,45-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QDAUOBXWEKQKBF-DOWNRXLQSA-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 | NPA021906 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 58196766 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589594 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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