Showing NP-Card for barangamide A (NP0029918)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 21:24:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:57:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0029918 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | barangamide A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | barangamide A is found in Theonella swinhoei. barangamide A was first documented in 2000 (Roy, M. C. et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0029918 (barangamide A)
Mrv1652306192123243D
174174 0 0 0 0 999 V2000
-8.0462 3.4947 0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9244 2.8184 1.2047 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9369 3.8108 1.8695 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1914 4.6089 0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9642 3.0349 2.8121 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8458 3.9403 3.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0438 4.7042 4.3536 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5810 3.9160 2.8877 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0863 3.2468 1.7000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5646 3.1309 1.6889 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1265 2.3301 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8899 2.1590 -0.4707 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1232 1.8011 0.3986 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2448 1.8113 1.3549 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9815 0.9731 2.6399 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3858 -0.3990 2.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2885 0.7969 3.4480 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0614 0.2663 4.8582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6197 3.2913 1.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3083 3.8039 2.7048 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1844 4.0545 0.5969 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3723 5.4727 0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8255 3.5164 -0.6441 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2772 4.1643 -1.9515 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7492 4.1158 -2.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8572 3.4818 -3.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3599 3.7488 -0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8440 4.8684 -0.3823 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2387 2.7285 -0.7597 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0354 1.2951 -0.9918 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2640 0.7511 -1.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8342 0.5829 0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9938 1.1620 1.4380 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.5902 -3.4369 -1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2084 -5.9590 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4091 -4.9560 1.7407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0512 -3.5182 -2.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3287 -4.6892 -2.7052 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3263 -2.5559 -3.5329 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2707 -3.0249 -4.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3569 -1.2622 -3.8195 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8488 -1.3974 -4.2686 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0648 -2.5630 -5.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8400 -0.0038 -5.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1871 -0.2362 -2.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1423 0.1501 -1.9718 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0308 0.2890 -2.3657 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3404 0.0766 -2.9805 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1935 1.3730 -3.0192 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6506 2.3715 -4.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2582 2.0347 -1.7513 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1728 -1.0801 -2.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8997 -1.7435 -3.1352 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2387 -1.3353 -1.0499 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7111 -0.5768 0.0686 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9635 -1.2232 1.4255 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4413 -1.2739 1.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2048 -1.9393 1.0335 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9462 -0.5867 2.7897 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2766 0.2457 3.8003 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5969 -0.6535 4.8560 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5304 0.0217 5.7457 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3066 0.4651 4.9443 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0712 1.1842 6.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4142 1.0878 4.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1662 0.5608 5.2562 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6606 2.3750 3.9591 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6776 3.1438 4.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7688 2.7457 0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.5783 4.2170 1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3787 2.1448 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3894 2.1820 1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4831 5.3168 1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4284 3.8242 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2416 2.6544 2.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1148 4.1273 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2732 1.2726 -0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0779 1.3280 0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2683 1.4907 3.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.8099 1.7563 3.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9653 0.1165 2.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6686 -0.7540 4.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0084 0.2493 5.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3630 0.9034 5.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2807 5.5889 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4379 6.0719 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5285 5.8500 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6347 2.4475 -0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5794 5.2176 -1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2779 4.6104 -1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3891 3.0844 -2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6298 2.4114 -3.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4383 3.9176 -4.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3401 -2.8320 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1219 -5.6488 0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9023 -6.9275 0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7726 -5.9550 2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2387 -4.2557 1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1718 -0.8145 -4.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5312 0.8637 3.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3542 -1.1090 5.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3233 2.0470 5.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3207 1.5162 7.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0029918 (barangamide A)
RDKit 3D
174174 0 0 0 0 0 0 0 0999 V2000
-8.0462 3.4947 0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9244 2.8184 1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9369 3.8108 1.8695 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1914 4.6089 0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9642 3.0349 2.8121 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8458 3.9403 3.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0438 4.7042 4.3536 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5810 3.9160 2.8877 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0863 3.2468 1.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5646 3.1309 1.6889 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1265 2.3301 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8899 2.1590 -0.4707 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1232 1.8011 0.3986 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2448 1.8113 1.3549 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9815 0.9731 2.6399 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3858 -0.3990 2.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2885 0.7969 3.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0614 0.2663 4.8582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6197 3.2913 1.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3083 3.8039 2.7048 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1844 4.0545 0.5969 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3723 5.4727 0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8255 3.5164 -0.6441 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2772 4.1643 -1.9515 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7492 4.1158 -2.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8572 3.4818 -3.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3599 3.7488 -0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8440 4.8684 -0.3823 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2387 2.7285 -0.7597 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0354 1.2951 -0.9918 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2640 0.7511 -1.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8342 0.5829 0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9938 1.1620 1.4380 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4371 -0.7195 0.4057 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1580 -1.6621 -0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7883 -2.3023 -0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5902 -3.4369 -1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5382 -4.0458 -1.9636 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.5279 -3.4835 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0972 -4.9238 0.2922 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2084 -5.9590 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3569 -1.2622 -3.8195 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8488 -1.3974 -4.2686 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0648 -2.5630 -5.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3296 -0.0747 -4.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8400 -0.0038 -5.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1871 -0.2362 -2.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1423 0.1501 -1.9718 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0308 0.2890 -2.3657 N 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1935 1.3730 -3.0192 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.7111 -0.5768 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0779 1.3280 0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.8099 1.7563 3.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9653 0.1165 2.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6686 -0.7540 4.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0084 0.2493 5.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3630 0.9034 5.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2807 5.5889 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4379 6.0719 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5285 5.8500 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6347 2.4475 -0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5794 5.2176 -1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4001 4.6294 -2.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2779 4.6104 -1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3891 3.0844 -2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6298 2.4114 -3.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4383 3.9176 -4.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9435 3.6006 -3.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1896 3.0303 -0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1382 1.1607 -1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1813 -0.3127 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1670 0.8771 -1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4235 1.2879 -2.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4138 -1.0791 1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1998 -1.1646 -1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9573 -2.4098 -0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6876 -2.7174 0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0261 -1.5296 -0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2782 -4.6290 -2.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2430 -2.1050 -1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2850 -3.1686 0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4446 -6.1284 -0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1219 -5.6488 0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9023 -6.9275 0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3850 -4.6870 2.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8307 -2.1913 -4.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7107 -3.5258 -5.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1718 -0.8145 -4.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4751 -1.5768 -3.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1158 -2.6523 -5.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4737 -2.4282 -6.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7910 -3.5228 -4.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8380 0.0634 -5.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0367 0.7813 -4.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1235 0.9872 -5.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1937 -0.7373 -5.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3628 -0.1727 -4.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8241 2.7642 5.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6263 3.0616 4.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
13 14 1 0
64 63 1 0
14 19 1 0
66 68 1 0
19 21 1 0
42 43 1 0
19 20 2 0
66 67 2 0
21 22 1 0
49 47 1 0
21 23 1 0
68 69 1 0
23 27 1 0
42 44 1 0
27 29 1 0
69 74 1 0
23 24 1 0
61 57 1 0
24 25 1 0
74 75 2 0
24 26 1 0
40 39 1 0
34 32 1 0
74 76 1 0
32 33 2 0
47 45 1 0
32 30 1 0
29 30 1 0
76 5 1 0
30 31 1 0
39 37 1 0
14 15 1 0
5 3 1 0
15 17 1 0
57 56 1 0
17 18 1 0
3 4 1 0
15 16 1 0
37 36 1 0
69 70 1 0
3 2 1 0
70 71 1 0
45 40 1 0
71 72 1 0
2 1 1 0
71 73 1 0
37 38 2 0
57 58 1 0
5 6 1 0
49 50 1 0
50 52 1 0
6 7 2 0
52 53 1 0
36 35 1 0
50 51 1 0
6 8 1 0
45 46 2 0
40 41 1 0
61 62 2 0
8 9 1 0
49139 1 6
35 34 1 0
14 94 1 6
9 10 1 0
5 87 1 6
63 61 1 0
47 48 1 0
10 11 1 0
27 28 2 0
64 65 1 0
76 77 1 0
11 13 1 0
58 60 1 0
41 42 1 0
58 59 1 0
11 12 2 0
56 54 1 0
49 54 1 0
65 66 1 0
54 55 2 0
64157 1 0
64158 1 0
63156 1 0
57150 1 6
56149 1 0
40126 1 1
41127 1 0
41128 1 0
42129 1 6
43130 1 0
43131 1 0
43132 1 0
44133 1 0
44134 1 0
44135 1 0
39125 1 0
36123 1 0
36124 1 0
35121 1 0
35122 1 0
34120 1 0
65159 1 0
65160 1 0
68161 1 0
69162 1 6
3 83 1 1
4 84 1 0
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4 86 1 0
2 81 1 0
2 82 1 0
1 78 1 0
1 79 1 0
1 80 1 0
8 88 1 0
9 89 1 0
9 90 1 0
10 91 1 0
10 92 1 0
13 93 1 0
22104 1 0
22105 1 0
22106 1 0
23107 1 6
29115 1 0
24108 1 1
25109 1 0
25110 1 0
25111 1 0
26112 1 0
26113 1 0
26114 1 0
30116 1 6
31117 1 0
31118 1 0
31119 1 0
15 95 1 1
17 99 1 0
17100 1 0
18101 1 0
18102 1 0
18103 1 0
16 96 1 0
16 97 1 0
16 98 1 0
70163 1 0
70164 1 0
71165 1 1
72166 1 0
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72168 1 0
73169 1 0
73170 1 0
73171 1 0
58151 1 6
50140 1 1
52144 1 0
52145 1 0
53146 1 0
53147 1 0
53148 1 0
51141 1 0
51142 1 0
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48136 1 0
48137 1 0
48138 1 0
77172 1 0
77173 1 0
77174 1 0
60155 1 0
59152 1 0
59153 1 0
59154 1 0
M END
3D SDF for NP0029918 (barangamide A)
Mrv1652306192123243D
174174 0 0 0 0 999 V2000
-8.0462 3.4947 0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9244 2.8184 1.2047 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9369 3.8108 1.8695 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1914 4.6089 0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9642 3.0349 2.8121 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8458 3.9403 3.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0438 4.7042 4.3536 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5810 3.9160 2.8877 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0863 3.2468 1.7000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5646 3.1309 1.6889 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1265 2.3301 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8899 2.1590 -0.4707 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1232 1.8011 0.3986 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2448 1.8113 1.3549 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9815 0.9731 2.6399 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3858 -0.3990 2.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2885 0.7969 3.4480 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0614 0.2663 4.8582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6197 3.2913 1.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3083 3.8039 2.7048 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1844 4.0545 0.5969 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3723 5.4727 0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8255 3.5164 -0.6441 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2772 4.1643 -1.9515 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7492 4.1158 -2.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8572 3.4818 -3.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3599 3.7488 -0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8440 4.8684 -0.3823 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2387 2.7285 -0.7597 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0354 1.2951 -0.9918 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2640 0.7511 -1.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8342 0.5829 0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9938 1.1620 1.4380 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4371 -0.7195 0.4057 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1580 -1.6621 -0.6684 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7883 -2.3023 -0.4906 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5902 -3.4369 -1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5382 -4.0458 -1.9636 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3236 -3.8169 -1.7914 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0547 -3.1680 -1.4728 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5279 -3.4835 -0.0597 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0972 -4.9238 0.2922 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2084 -5.9590 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4091 -4.9560 1.7407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0512 -3.5182 -2.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3287 -4.6892 -2.7052 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3263 -2.5559 -3.5329 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2707 -3.0249 -4.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3569 -1.2622 -3.8195 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8488 -1.3974 -4.2686 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0648 -2.5630 -5.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3296 -0.0747 -4.9211 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8400 -0.0038 -5.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1871 -0.2362 -2.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1423 0.1501 -1.9718 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0308 0.2890 -2.3657 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3404 0.0766 -2.9805 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1935 1.3730 -3.0192 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6506 2.3715 -4.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2582 2.0347 -1.7513 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1728 -1.0801 -2.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8997 -1.7435 -3.1352 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2387 -1.3353 -1.0499 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7111 -0.5768 0.0686 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9635 -1.2232 1.4255 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4413 -1.2739 1.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2048 -1.9393 1.0335 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9462 -0.5867 2.7897 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2766 0.2457 3.8003 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5969 -0.6535 4.8560 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5304 0.0217 5.7457 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3066 0.4651 4.9443 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0712 1.1842 6.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4142 1.0878 4.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1662 0.5608 5.2562 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6606 2.3750 3.9591 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6776 3.1438 4.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7688 2.7457 0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6703 4.0117 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5783 4.2170 1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3787 2.1448 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3894 2.1820 1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5100 4.5381 2.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4831 5.3168 1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8841 5.2055 0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6473 3.9446 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5073 2.2521 2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9675 4.5767 3.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4284 3.8242 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5344 2.2528 1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2416 2.6544 2.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1148 4.1273 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2732 1.2726 -0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0779 1.3280 0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2683 1.4907 3.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4197 -0.3006 1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2102 -1.0035 3.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0574 -0.9595 1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8099 1.7563 3.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9653 0.1165 2.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6686 -0.7540 4.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0084 0.2493 5.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3630 0.9034 5.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2807 5.5889 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4379 6.0719 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5285 5.8500 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6347 2.4475 -0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5794 5.2176 -1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4001 4.6294 -2.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2779 4.6104 -1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3891 3.0844 -2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6298 2.4114 -3.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4383 3.9176 -4.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9435 3.6006 -3.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1896 3.0303 -0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1382 1.1607 -1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1813 -0.3127 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1670 0.8771 -1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4235 1.2879 -2.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4138 -1.0791 1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1998 -1.1646 -1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9573 -2.4098 -0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6876 -2.7174 0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0261 -1.5296 -0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2782 -4.6290 -2.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2430 -2.1050 -1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3401 -2.8320 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2850 -3.1686 0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7461 -5.2165 -0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4446 -6.1284 -0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1219 -5.6488 0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9023 -6.9275 0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7726 -5.9550 2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2387 -4.2557 1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3850 -4.6870 2.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9843 -3.7364 -4.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8307 -2.1913 -4.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7107 -3.5258 -5.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1718 -0.8145 -4.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4751 -1.5768 -3.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1158 -2.6523 -5.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4737 -2.4282 -6.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7910 -3.5228 -4.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8380 0.0634 -5.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0367 0.7813 -4.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1235 0.9872 -5.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1937 -0.7373 -5.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3628 -0.1727 -4.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0024 0.9398 -1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1577 -0.2151 -4.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2246 1.1251 -3.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6381 2.6973 -3.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2736 3.2723 -4.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6309 1.9420 -5.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3623 2.3582 -1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9269 -2.0571 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1588 0.4180 0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6317 -0.4859 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4118 -0.6725 2.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5900 -2.2529 1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9449 -0.7366 2.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5312 0.8637 3.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3542 -1.1090 5.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1131 -1.5012 4.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1876 -0.7456 6.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9121 -0.3646 4.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5401 1.2911 4.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5087 0.8030 5.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3233 2.0470 5.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3207 1.5162 7.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9624 0.8850 7.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3935 4.1952 4.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8241 2.7642 5.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6263 3.0616 4.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
13 14 1 0 0 0 0
64 63 1 0 0 0 0
14 19 1 0 0 0 0
66 68 1 0 0 0 0
19 21 1 0 0 0 0
42 43 1 0 0 0 0
19 20 2 0 0 0 0
66 67 2 0 0 0 0
21 22 1 0 0 0 0
49 47 1 0 0 0 0
21 23 1 0 0 0 0
68 69 1 0 0 0 0
23 27 1 0 0 0 0
42 44 1 0 0 0 0
27 29 1 0 0 0 0
69 74 1 0 0 0 0
23 24 1 0 0 0 0
61 57 1 0 0 0 0
24 25 1 0 0 0 0
74 75 2 0 0 0 0
24 26 1 0 0 0 0
40 39 1 0 0 0 0
34 32 1 0 0 0 0
74 76 1 0 0 0 0
32 33 2 0 0 0 0
47 45 1 0 0 0 0
32 30 1 0 0 0 0
29 30 1 0 0 0 0
76 5 1 0 0 0 0
30 31 1 0 0 0 0
39 37 1 0 0 0 0
14 15 1 0 0 0 0
5 3 1 0 0 0 0
15 17 1 0 0 0 0
57 56 1 0 0 0 0
17 18 1 0 0 0 0
3 4 1 0 0 0 0
15 16 1 0 0 0 0
37 36 1 0 0 0 0
69 70 1 0 0 0 0
3 2 1 0 0 0 0
70 71 1 0 0 0 0
45 40 1 0 0 0 0
71 72 1 0 0 0 0
2 1 1 0 0 0 0
71 73 1 0 0 0 0
37 38 2 0 0 0 0
57 58 1 0 0 0 0
5 6 1 0 0 0 0
49 50 1 0 0 0 0
50 52 1 0 0 0 0
6 7 2 0 0 0 0
52 53 1 0 0 0 0
36 35 1 0 0 0 0
50 51 1 0 0 0 0
6 8 1 0 0 0 0
45 46 2 0 0 0 0
40 41 1 0 0 0 0
61 62 2 0 0 0 0
8 9 1 0 0 0 0
49139 1 6 0 0 0
35 34 1 0 0 0 0
14 94 1 6 0 0 0
9 10 1 0 0 0 0
5 87 1 6 0 0 0
63 61 1 0 0 0 0
47 48 1 0 0 0 0
10 11 1 0 0 0 0
27 28 2 0 0 0 0
64 65 1 0 0 0 0
76 77 1 0 0 0 0
11 13 1 0 0 0 0
58 60 1 0 0 0 0
41 42 1 0 0 0 0
58 59 1 0 0 0 0
11 12 2 0 0 0 0
56 54 1 0 0 0 0
49 54 1 0 0 0 0
65 66 1 0 0 0 0
54 55 2 0 0 0 0
64157 1 0 0 0 0
64158 1 0 0 0 0
63156 1 0 0 0 0
57150 1 6 0 0 0
56149 1 0 0 0 0
40126 1 1 0 0 0
41127 1 0 0 0 0
41128 1 0 0 0 0
42129 1 6 0 0 0
43130 1 0 0 0 0
43131 1 0 0 0 0
43132 1 0 0 0 0
44133 1 0 0 0 0
44134 1 0 0 0 0
44135 1 0 0 0 0
39125 1 0 0 0 0
36123 1 0 0 0 0
36124 1 0 0 0 0
35121 1 0 0 0 0
35122 1 0 0 0 0
34120 1 0 0 0 0
65159 1 0 0 0 0
65160 1 0 0 0 0
68161 1 0 0 0 0
69162 1 6 0 0 0
3 83 1 1 0 0 0
4 84 1 0 0 0 0
4 85 1 0 0 0 0
4 86 1 0 0 0 0
2 81 1 0 0 0 0
2 82 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
8 88 1 0 0 0 0
9 89 1 0 0 0 0
9 90 1 0 0 0 0
10 91 1 0 0 0 0
10 92 1 0 0 0 0
13 93 1 0 0 0 0
22104 1 0 0 0 0
22105 1 0 0 0 0
22106 1 0 0 0 0
23107 1 6 0 0 0
29115 1 0 0 0 0
24108 1 1 0 0 0
25109 1 0 0 0 0
25110 1 0 0 0 0
25111 1 0 0 0 0
26112 1 0 0 0 0
26113 1 0 0 0 0
26114 1 0 0 0 0
30116 1 6 0 0 0
31117 1 0 0 0 0
31118 1 0 0 0 0
31119 1 0 0 0 0
15 95 1 1 0 0 0
17 99 1 0 0 0 0
17100 1 0 0 0 0
18101 1 0 0 0 0
18102 1 0 0 0 0
18103 1 0 0 0 0
16 96 1 0 0 0 0
16 97 1 0 0 0 0
16 98 1 0 0 0 0
70163 1 0 0 0 0
70164 1 0 0 0 0
71165 1 1 0 0 0
72166 1 0 0 0 0
72167 1 0 0 0 0
72168 1 0 0 0 0
73169 1 0 0 0 0
73170 1 0 0 0 0
73171 1 0 0 0 0
58151 1 6 0 0 0
50140 1 1 0 0 0
52144 1 0 0 0 0
52145 1 0 0 0 0
53146 1 0 0 0 0
53147 1 0 0 0 0
53148 1 0 0 0 0
51141 1 0 0 0 0
51142 1 0 0 0 0
51143 1 0 0 0 0
48136 1 0 0 0 0
48137 1 0 0 0 0
48138 1 0 0 0 0
77172 1 0 0 0 0
77173 1 0 0 0 0
77174 1 0 0 0 0
60155 1 0 0 0 0
59152 1 0 0 0 0
59153 1 0 0 0 0
59154 1 0 0 0 0
M END
> <DATABASE_ID>
NP0029918
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])(C([H])([H])[H])[C@@]1([H])N([H])C(=O)[C@]([H])(N(C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N(C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])N([H])C1=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H97N11O12/c1-18-32(10)42-54(77)63(15)44(31(8)9)50(73)58-35(13)47(70)55-24-21-39(67)60-38(28-30(6)7)53(76)65(17)46(34(12)20-3)51(74)62-43(36(14)66)48(71)56-25-22-40(68)59-37(27-29(4)5)52(75)64(16)45(33(11)19-2)49(72)57-26-23-41(69)61-42/h29-38,42-46,66H,18-28H2,1-17H3,(H,55,70)(H,56,71)(H,57,72)(H,58,73)(H,59,68)(H,60,67)(H,61,69)(H,62,74)/t32-,33-,34-,35-,36-,37+,38+,42+,43+,44-,45-,46+/m0/s1
> <INCHI_KEY>
KEDXZGDCZHBADT-FZXOHSOWSA-N
> <FORMULA>
C54H97N11O12
> <MOLECULAR_WEIGHT>
1092.435
> <EXACT_MASS>
1091.731817607
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
174
> <JCHEM_AVERAGE_POLARIZABILITY>
117.45599354296522
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,6R,9R,16S,19S,22R,29S,32R)-6,22,29-tris[(2S)-butan-2-yl]-3-[(1S)-1-hydroxyethyl]-7,16,20,30-tetramethyl-9,32-bis(2-methylpropyl)-19-(propan-2-yl)-1,4,7,10,14,17,20,23,27,30,33-undecaazacyclohexatriacontan-2,5,8,11,15,18,21,24,28,31,34-undecone
> <ALOGPS_LOGP>
2.71
> <JCHEM_LOGP>
0.535636959333335
> <ALOGPS_LOGS>
-4.19
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.176860237593711
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.759021258526296
> <JCHEM_PKA_STRONGEST_BASIC>
-2.937105592603629
> <JCHEM_POLAR_SURFACE_AREA>
313.9599999999999
> <JCHEM_REFRACTIVITY>
288.6731000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.03e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R,6R,9R,16S,19S,22R,29S,32R)-6,22,29-tris[(2S)-butan-2-yl]-3-[(1S)-1-hydroxyethyl]-19-isopropyl-7,16,20,30-tetramethyl-9,32-bis(2-methylpropyl)-1,4,7,10,14,17,20,23,27,30,33-undecaazacyclohexatriacontan-2,5,8,11,15,18,21,24,28,31,34-undecone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0029918 (barangamide A)
RDKit 3D
174174 0 0 0 0 0 0 0 0999 V2000
-8.0462 3.4947 0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9244 2.8184 1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9369 3.8108 1.8695 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1914 4.6089 0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9642 3.0349 2.8121 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8458 3.9403 3.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0438 4.7042 4.3536 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5810 3.9160 2.8877 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0863 3.2468 1.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5646 3.1309 1.6889 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1265 2.3301 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8899 2.1590 -0.4707 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1232 1.8011 0.3986 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2448 1.8113 1.3549 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9815 0.9731 2.6399 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3858 -0.3990 2.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2885 0.7969 3.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0614 0.2663 4.8582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6197 3.2913 1.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3083 3.8039 2.7048 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1844 4.0545 0.5969 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3723 5.4727 0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8255 3.5164 -0.6441 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2772 4.1643 -1.9515 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7492 4.1158 -2.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8572 3.4818 -3.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3599 3.7488 -0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8440 4.8684 -0.3823 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2387 2.7285 -0.7597 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0354 1.2951 -0.9918 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2640 0.7511 -1.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8342 0.5829 0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9938 1.1620 1.4380 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4371 -0.7195 0.4057 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1580 -1.6621 -0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7883 -2.3023 -0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5902 -3.4369 -1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5382 -4.0458 -1.9636 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3236 -3.8169 -1.7914 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0547 -3.1680 -1.4728 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5279 -3.4835 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0972 -4.9238 0.2922 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2084 -5.9590 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4091 -4.9560 1.7407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0512 -3.5182 -2.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3287 -4.6892 -2.7052 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3263 -2.5559 -3.5329 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2707 -3.0249 -4.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3569 -1.2622 -3.8195 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8488 -1.3974 -4.2686 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0648 -2.5630 -5.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3296 -0.0747 -4.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8400 -0.0038 -5.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1871 -0.2362 -2.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1423 0.1501 -1.9718 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0308 0.2890 -2.3657 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3404 0.0766 -2.9805 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1935 1.3730 -3.0192 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6506 2.3715 -4.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2582 2.0347 -1.7513 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1728 -1.0801 -2.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8997 -1.7435 -3.1352 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2387 -1.3353 -1.0499 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7111 -0.5768 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9635 -1.2232 1.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4413 -1.2739 1.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2048 -1.9393 1.0335 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9462 -0.5867 2.7897 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2766 0.2457 3.8003 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5969 -0.6535 4.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5304 0.0217 5.7457 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3066 0.4651 4.9443 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0712 1.1842 6.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4142 1.0878 4.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1662 0.5608 5.2562 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6606 2.3750 3.9591 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6776 3.1438 4.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7688 2.7457 0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6703 4.0117 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5783 4.2170 1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3787 2.1448 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3894 2.1820 1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5100 4.5381 2.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4831 5.3168 1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8841 5.2055 0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6473 3.9446 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5073 2.2521 2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9675 4.5767 3.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4284 3.8242 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5344 2.2528 1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2416 2.6544 2.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1148 4.1273 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2732 1.2726 -0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0779 1.3280 0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2683 1.4907 3.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4197 -0.3006 1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2102 -1.0035 3.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0574 -0.9595 1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8099 1.7563 3.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9653 0.1165 2.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6686 -0.7540 4.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0084 0.2493 5.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3630 0.9034 5.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2807 5.5889 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4379 6.0719 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5285 5.8500 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6347 2.4475 -0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5794 5.2176 -1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4001 4.6294 -2.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2779 4.6104 -1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0029918 (barangamide A)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -8.046 3.495 0.428 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.924 2.818 1.205 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.937 3.811 1.869 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.191 4.609 0.792 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.964 3.035 2.812 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.846 3.940 3.406 0.00 0.00 C+0 HETATM 7 O UNK 0 -4.044 4.704 4.354 0.00 0.00 O+0 HETATM 8 N UNK 0 -2.581 3.916 2.888 0.00 0.00 N+0 HETATM 9 C UNK 0 -2.086 3.247 1.700 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.565 3.131 1.689 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.127 2.330 0.486 0.00 0.00 C+0 HETATM 12 O UNK 0 -0.890 2.159 -0.471 0.00 0.00 O+0 HETATM 13 N UNK 0 1.123 1.801 0.399 0.00 0.00 N+0 HETATM 14 C UNK 0 2.245 1.811 1.355 0.00 0.00 C+0 HETATM 15 C UNK 0 1.982 0.973 2.640 0.00 0.00 C+0 HETATM 16 C UNK 0 1.386 -0.399 2.289 0.00 0.00 C+0 HETATM 17 C UNK 0 3.289 0.797 3.448 0.00 0.00 C+0 HETATM 18 C UNK 0 3.061 0.266 4.858 0.00 0.00 C+0 HETATM 19 C UNK 0 2.620 3.291 1.623 0.00 0.00 C+0 HETATM 20 O UNK 0 2.308 3.804 2.705 0.00 0.00 O+0 HETATM 21 N UNK 0 3.184 4.054 0.597 0.00 0.00 N+0 HETATM 22 C UNK 0 3.372 5.473 0.904 0.00 0.00 C+0 HETATM 23 C UNK 0 3.825 3.516 -0.644 0.00 0.00 C+0 HETATM 24 C UNK 0 3.277 4.164 -1.952 0.00 0.00 C+0 HETATM 25 C UNK 0 1.749 4.116 -2.038 0.00 0.00 C+0 HETATM 26 C UNK 0 3.857 3.482 -3.198 0.00 0.00 C+0 HETATM 27 C UNK 0 5.360 3.749 -0.573 0.00 0.00 C+0 HETATM 28 O UNK 0 5.844 4.868 -0.382 0.00 0.00 O+0 HETATM 29 N UNK 0 6.239 2.728 -0.760 0.00 0.00 N+0 HETATM 30 C UNK 0 6.035 1.295 -0.992 0.00 0.00 C+0 HETATM 31 C UNK 0 7.264 0.751 -1.718 0.00 0.00 C+0 HETATM 32 C UNK 0 5.834 0.583 0.361 0.00 0.00 C+0 HETATM 33 O UNK 0 5.994 1.162 1.438 0.00 0.00 O+0 HETATM 34 N UNK 0 5.437 -0.720 0.406 0.00 0.00 N+0 HETATM 35 C UNK 0 5.158 -1.662 -0.668 0.00 0.00 C+0 HETATM 36 C UNK 0 3.788 -2.302 -0.491 0.00 0.00 C+0 HETATM 37 C UNK 0 3.590 -3.437 -1.472 0.00 0.00 C+0 HETATM 38 O UNK 0 4.538 -4.046 -1.964 0.00 0.00 O+0 HETATM 39 N UNK 0 2.324 -3.817 -1.791 0.00 0.00 N+0 HETATM 40 C UNK 0 1.055 -3.168 -1.473 0.00 0.00 C+0 HETATM 41 C UNK 0 0.528 -3.483 -0.060 0.00 0.00 C+0 HETATM 42 C UNK 0 0.097 -4.924 0.292 0.00 0.00 C+0 HETATM 43 C UNK 0 1.208 -5.959 0.129 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.409 -4.956 1.741 0.00 0.00 C+0 HETATM 45 C UNK 0 0.051 -3.518 -2.591 0.00 0.00 C+0 HETATM 46 O UNK 0 -0.329 -4.689 -2.705 0.00 0.00 O+0 HETATM 47 N UNK 0 -0.326 -2.556 -3.533 0.00 0.00 N+0 HETATM 48 C UNK 0 -1.271 -3.025 -4.548 0.00 0.00 C+0 HETATM 49 C UNK 0 0.357 -1.262 -3.820 0.00 0.00 C+0 HETATM 50 C UNK 0 1.849 -1.397 -4.269 0.00 0.00 C+0 HETATM 51 C UNK 0 2.065 -2.563 -5.244 0.00 0.00 C+0 HETATM 52 C UNK 0 2.330 -0.075 -4.921 0.00 0.00 C+0 HETATM 53 C UNK 0 3.840 -0.004 -5.111 0.00 0.00 C+0 HETATM 54 C UNK 0 0.187 -0.236 -2.659 0.00 0.00 C+0 HETATM 55 O UNK 0 1.142 0.150 -1.972 0.00 0.00 O+0 HETATM 56 N UNK 0 -1.031 0.289 -2.366 0.00 0.00 N+0 HETATM 57 C UNK 0 -2.340 0.077 -2.981 0.00 0.00 C+0 HETATM 58 C UNK 0 -3.193 1.373 -3.019 0.00 0.00 C+0 HETATM 59 C UNK 0 -2.651 2.372 -4.039 0.00 0.00 C+0 HETATM 60 O UNK 0 -3.258 2.035 -1.751 0.00 0.00 O+0 HETATM 61 C UNK 0 -3.173 -1.080 -2.387 0.00 0.00 C+0 HETATM 62 O UNK 0 -3.900 -1.744 -3.135 0.00 0.00 O+0 HETATM 63 N UNK 0 -3.239 -1.335 -1.050 0.00 0.00 N+0 HETATM 64 C UNK 0 -2.711 -0.577 0.069 0.00 0.00 C+0 HETATM 65 C UNK 0 -2.963 -1.223 1.426 0.00 0.00 C+0 HETATM 66 C UNK 0 -4.441 -1.274 1.734 0.00 0.00 C+0 HETATM 67 O UNK 0 -5.205 -1.939 1.034 0.00 0.00 O+0 HETATM 68 N UNK 0 -4.946 -0.587 2.790 0.00 0.00 N+0 HETATM 69 C UNK 0 -4.277 0.246 3.800 0.00 0.00 C+0 HETATM 70 C UNK 0 -3.597 -0.654 4.856 0.00 0.00 C+0 HETATM 71 C UNK 0 -2.530 0.022 5.746 0.00 0.00 C+0 HETATM 72 C UNK 0 -1.307 0.465 4.944 0.00 0.00 C+0 HETATM 73 C UNK 0 -3.071 1.184 6.575 0.00 0.00 C+0 HETATM 74 C UNK 0 -5.414 1.088 4.428 0.00 0.00 C+0 HETATM 75 O UNK 0 -6.166 0.561 5.256 0.00 0.00 O+0 HETATM 76 N UNK 0 -5.661 2.375 3.959 0.00 0.00 N+0 HETATM 77 C UNK 0 -6.678 3.144 4.679 0.00 0.00 C+0 HETATM 78 H UNK 0 -8.769 2.746 0.088 0.00 0.00 H+0 HETATM 79 H UNK 0 -7.670 4.012 -0.459 0.00 0.00 H+0 HETATM 80 H UNK 0 -8.578 4.217 1.055 0.00 0.00 H+0 HETATM 81 H UNK 0 -6.379 2.145 0.532 0.00 0.00 H+0 HETATM 82 H UNK 0 -7.389 2.182 1.965 0.00 0.00 H+0 HETATM 83 H UNK 0 -6.510 4.538 2.457 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.483 5.317 1.232 0.00 0.00 H+0 HETATM 85 H UNK 0 -5.884 5.205 0.190 0.00 0.00 H+0 HETATM 86 H UNK 0 -4.647 3.945 0.113 0.00 0.00 H+0 HETATM 87 H UNK 0 -4.507 2.252 2.209 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.968 4.577 3.357 0.00 0.00 H+0 HETATM 89 H UNK 0 -2.428 3.824 0.836 0.00 0.00 H+0 HETATM 90 H UNK 0 -2.534 2.253 1.636 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.242 2.654 2.612 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.115 4.127 1.634 0.00 0.00 H+0 HETATM 93 H UNK 0 1.273 1.273 -0.463 0.00 0.00 H+0 HETATM 94 H UNK 0 3.078 1.328 0.839 0.00 0.00 H+0 HETATM 95 H UNK 0 1.268 1.491 3.287 0.00 0.00 H+0 HETATM 96 H UNK 0 0.420 -0.301 1.785 0.00 0.00 H+0 HETATM 97 H UNK 0 1.210 -1.004 3.184 0.00 0.00 H+0 HETATM 98 H UNK 0 2.057 -0.960 1.633 0.00 0.00 H+0 HETATM 99 H UNK 0 3.810 1.756 3.536 0.00 0.00 H+0 HETATM 100 H UNK 0 3.965 0.117 2.920 0.00 0.00 H+0 HETATM 101 H UNK 0 2.669 -0.754 4.850 0.00 0.00 H+0 HETATM 102 H UNK 0 4.008 0.249 5.407 0.00 0.00 H+0 HETATM 103 H UNK 0 2.363 0.903 5.410 0.00 0.00 H+0 HETATM 104 H UNK 0 4.281 5.589 1.503 0.00 0.00 H+0 HETATM 105 H UNK 0 3.438 6.072 -0.005 0.00 0.00 H+0 HETATM 106 H UNK 0 2.529 5.850 1.491 0.00 0.00 H+0 HETATM 107 H UNK 0 3.635 2.447 -0.702 0.00 0.00 H+0 HETATM 108 H UNK 0 3.579 5.218 -1.996 0.00 0.00 H+0 HETATM 109 H UNK 0 1.400 4.629 -2.941 0.00 0.00 H+0 HETATM 110 H UNK 0 1.278 4.610 -1.184 0.00 0.00 H+0 HETATM 111 H UNK 0 1.389 3.084 -2.090 0.00 0.00 H+0 HETATM 112 H UNK 0 3.630 2.411 -3.201 0.00 0.00 H+0 HETATM 113 H UNK 0 3.438 3.918 -4.112 0.00 0.00 H+0 HETATM 114 H UNK 0 4.944 3.601 -3.252 0.00 0.00 H+0 HETATM 115 H UNK 0 7.190 3.030 -0.575 0.00 0.00 H+0 HETATM 116 H UNK 0 5.138 1.161 -1.602 0.00 0.00 H+0 HETATM 117 H UNK 0 7.181 -0.313 -1.951 0.00 0.00 H+0 HETATM 118 H UNK 0 8.167 0.877 -1.109 0.00 0.00 H+0 HETATM 119 H UNK 0 7.423 1.288 -2.660 0.00 0.00 H+0 HETATM 120 H UNK 0 5.414 -1.079 1.355 0.00 0.00 H+0 HETATM 121 H UNK 0 5.200 -1.165 -1.640 0.00 0.00 H+0 HETATM 122 H UNK 0 5.957 -2.410 -0.635 0.00 0.00 H+0 HETATM 123 H UNK 0 3.688 -2.717 0.519 0.00 0.00 H+0 HETATM 124 H UNK 0 3.026 -1.530 -0.609 0.00 0.00 H+0 HETATM 125 H UNK 0 2.278 -4.629 -2.402 0.00 0.00 H+0 HETATM 126 H UNK 0 1.243 -2.105 -1.482 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.340 -2.832 0.110 0.00 0.00 H+0 HETATM 128 H UNK 0 1.285 -3.169 0.669 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.746 -5.216 -0.343 0.00 0.00 H+0 HETATM 130 H UNK 0 1.445 -6.128 -0.925 0.00 0.00 H+0 HETATM 131 H UNK 0 2.122 -5.649 0.647 0.00 0.00 H+0 HETATM 132 H UNK 0 0.902 -6.928 0.540 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.773 -5.955 2.005 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.239 -4.256 1.880 0.00 0.00 H+0 HETATM 135 H UNK 0 0.385 -4.687 2.446 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.984 -3.736 -4.122 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.831 -2.191 -4.976 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.711 -3.526 -5.343 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.172 -0.815 -4.672 0.00 0.00 H+0 HETATM 140 H UNK 0 2.475 -1.577 -3.390 0.00 0.00 H+0 HETATM 141 H UNK 0 3.116 -2.652 -5.534 0.00 0.00 H+0 HETATM 142 H UNK 0 1.474 -2.428 -6.156 0.00 0.00 H+0 HETATM 143 H UNK 0 1.791 -3.523 -4.798 0.00 0.00 H+0 HETATM 144 H UNK 0 1.838 0.063 -5.892 0.00 0.00 H+0 HETATM 145 H UNK 0 2.037 0.781 -4.304 0.00 0.00 H+0 HETATM 146 H UNK 0 4.123 0.987 -5.480 0.00 0.00 H+0 HETATM 147 H UNK 0 4.194 -0.737 -5.840 0.00 0.00 H+0 HETATM 148 H UNK 0 4.363 -0.173 -4.164 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.002 0.940 -1.584 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.158 -0.215 -4.019 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.225 1.125 -3.296 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.638 2.697 -3.776 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.274 3.272 -4.058 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.631 1.942 -5.045 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.362 2.358 -1.525 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.927 -2.057 -0.833 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.159 0.418 0.043 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.632 -0.486 -0.064 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.412 -0.673 2.189 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.590 -2.253 1.438 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.945 -0.737 2.918 0.00 0.00 H+0 HETATM 162 H UNK 0 -3.531 0.864 3.306 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.354 -1.109 5.508 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.113 -1.501 4.353 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.188 -0.746 6.453 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.912 -0.365 4.350 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.540 1.291 4.267 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.509 0.803 5.614 0.00 0.00 H+0 HETATM 169 H UNK 0 -3.323 2.047 5.951 0.00 0.00 H+0 HETATM 170 H UNK 0 -2.321 1.516 7.301 0.00 0.00 H+0 HETATM 171 H UNK 0 -3.962 0.885 7.135 0.00 0.00 H+0 HETATM 172 H UNK 0 -6.394 4.195 4.755 0.00 0.00 H+0 HETATM 173 H UNK 0 -6.824 2.764 5.695 0.00 0.00 H+0 HETATM 174 H UNK 0 -7.626 3.062 4.142 0.00 0.00 H+0 CONECT 1 2 78 79 80 CONECT 2 3 1 81 82 CONECT 3 5 4 2 83 CONECT 4 3 84 85 86 CONECT 5 76 3 6 87 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 88 CONECT 9 8 10 89 90 CONECT 10 9 11 91 92 CONECT 11 10 13 12 CONECT 12 11 CONECT 13 14 11 93 CONECT 14 13 19 15 94 CONECT 15 14 17 16 95 CONECT 16 15 96 97 98 CONECT 17 15 18 99 100 CONECT 18 17 101 102 103 CONECT 19 14 21 20 CONECT 20 19 CONECT 21 19 22 23 CONECT 22 21 104 105 106 CONECT 23 21 27 24 107 CONECT 24 23 25 26 108 CONECT 25 24 109 110 111 CONECT 26 24 112 113 114 CONECT 27 23 29 28 CONECT 28 27 CONECT 29 27 30 115 CONECT 30 32 29 31 116 CONECT 31 30 117 118 119 CONECT 32 34 33 30 CONECT 33 32 CONECT 34 32 35 120 CONECT 35 36 34 121 122 CONECT 36 37 35 123 124 CONECT 37 39 36 38 CONECT 38 37 CONECT 39 40 37 125 CONECT 40 39 45 41 126 CONECT 41 40 42 127 128 CONECT 42 43 44 41 129 CONECT 43 42 130 131 132 CONECT 44 42 133 134 135 CONECT 45 47 40 46 CONECT 46 45 CONECT 47 49 45 48 CONECT 48 47 136 137 138 CONECT 49 47 50 139 54 CONECT 50 49 52 51 140 CONECT 51 50 141 142 143 CONECT 52 50 53 144 145 CONECT 53 52 146 147 148 CONECT 54 56 49 55 CONECT 55 54 CONECT 56 57 54 149 CONECT 57 61 56 58 150 CONECT 58 57 60 59 151 CONECT 59 58 152 153 154 CONECT 60 58 155 CONECT 61 57 62 63 CONECT 62 61 CONECT 63 64 61 156 CONECT 64 63 65 157 158 CONECT 65 64 66 159 160 CONECT 66 68 67 65 CONECT 67 66 CONECT 68 66 69 161 CONECT 69 68 74 70 162 CONECT 70 69 71 163 164 CONECT 71 70 72 73 165 CONECT 72 71 166 167 168 CONECT 73 71 169 170 171 CONECT 74 69 75 76 CONECT 75 74 CONECT 76 74 5 77 CONECT 77 76 172 173 174 CONECT 78 1 CONECT 79 1 CONECT 80 1 CONECT 81 2 CONECT 82 2 CONECT 83 3 CONECT 84 4 CONECT 85 4 CONECT 86 4 CONECT 87 5 CONECT 88 8 CONECT 89 9 CONECT 90 9 CONECT 91 10 CONECT 92 10 CONECT 93 13 CONECT 94 14 CONECT 95 15 CONECT 96 16 CONECT 97 16 CONECT 98 16 CONECT 99 17 CONECT 100 17 CONECT 101 18 CONECT 102 18 CONECT 103 18 CONECT 104 22 CONECT 105 22 CONECT 106 22 CONECT 107 23 CONECT 108 24 CONECT 109 25 CONECT 110 25 CONECT 111 25 CONECT 112 26 CONECT 113 26 CONECT 114 26 CONECT 115 29 CONECT 116 30 CONECT 117 31 CONECT 118 31 CONECT 119 31 CONECT 120 34 CONECT 121 35 CONECT 122 35 CONECT 123 36 CONECT 124 36 CONECT 125 39 CONECT 126 40 CONECT 127 41 CONECT 128 41 CONECT 129 42 CONECT 130 43 CONECT 131 43 CONECT 132 43 CONECT 133 44 CONECT 134 44 CONECT 135 44 CONECT 136 48 CONECT 137 48 CONECT 138 48 CONECT 139 49 CONECT 140 50 CONECT 141 51 CONECT 142 51 CONECT 143 51 CONECT 144 52 CONECT 145 52 CONECT 146 53 CONECT 147 53 CONECT 148 53 CONECT 149 56 CONECT 150 57 CONECT 151 58 CONECT 152 59 CONECT 153 59 CONECT 154 59 CONECT 155 60 CONECT 156 63 CONECT 157 64 CONECT 158 64 CONECT 159 65 CONECT 160 65 CONECT 161 68 CONECT 162 69 CONECT 163 70 CONECT 164 70 CONECT 165 71 CONECT 166 72 CONECT 167 72 CONECT 168 72 CONECT 169 73 CONECT 170 73 CONECT 171 73 CONECT 172 77 CONECT 173 77 CONECT 174 77 MASTER 0 0 0 0 0 0 0 0 174 0 348 0 END SMILES for NP0029918 (barangamide A)[H]O[C@@]([H])(C([H])([H])[H])[C@@]1([H])N([H])C(=O)[C@]([H])(N(C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N(C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])N([H])C1=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0029918 (barangamide A)InChI=1S/C54H97N11O12/c1-18-32(10)42-54(77)63(15)44(31(8)9)50(73)58-35(13)47(70)55-24-21-39(67)60-38(28-30(6)7)53(76)65(17)46(34(12)20-3)51(74)62-43(36(14)66)48(71)56-25-22-40(68)59-37(27-29(4)5)52(75)64(16)45(33(11)19-2)49(72)57-26-23-41(69)61-42/h29-38,42-46,66H,18-28H2,1-17H3,(H,55,70)(H,56,71)(H,57,72)(H,58,73)(H,59,68)(H,60,67)(H,61,69)(H,62,74)/t32-,33-,34-,35-,36-,37+,38+,42+,43+,44-,45-,46+/m0/s1 3D Structure for NP0029918 (barangamide A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H97N11O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1092.4350 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1091.73182 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R,6R,9R,16S,19S,22R,29S,32R)-6,22,29-tris[(2S)-butan-2-yl]-3-[(1S)-1-hydroxyethyl]-7,16,20,30-tetramethyl-9,32-bis(2-methylpropyl)-19-(propan-2-yl)-1,4,7,10,14,17,20,23,27,30,33-undecaazacyclohexatriacontan-2,5,8,11,15,18,21,24,28,31,34-undecone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R,6R,9R,16S,19S,22R,29S,32R)-6,22,29-tris[(2S)-butan-2-yl]-3-[(1S)-1-hydroxyethyl]-19-isopropyl-7,16,20,30-tetramethyl-9,32-bis(2-methylpropyl)-1,4,7,10,14,17,20,23,27,30,33-undecaazacyclohexatriacontan-2,5,8,11,15,18,21,24,28,31,34-undecone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@@]([H])(C([H])([H])[H])[C@@]1([H])N([H])C(=O)[C@]([H])(N(C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N(C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])N([H])C1=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H97N11O12/c1-18-32(10)42-54(77)63(15)44(31(8)9)50(73)58-35(13)47(70)55-24-21-39(67)60-38(28-30(6)7)53(76)65(17)46(34(12)20-3)51(74)62-43(36(14)66)48(71)56-25-22-40(68)59-37(27-29(4)5)52(75)64(16)45(33(11)19-2)49(72)57-26-23-41(69)61-42/h29-38,42-46,66H,18-28H2,1-17H3,(H,55,70)(H,56,71)(H,57,72)(H,58,73)(H,59,68)(H,60,67)(H,61,69)(H,62,74)/t32-,33-,34-,35-,36-,37+,38+,42+,43+,44-,45-,46+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KEDXZGDCZHBADT-FZXOHSOWSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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