Showing NP-Card for Anacyclamide A11 (NP0008897)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:23:20 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:01:44 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008897 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Anacyclamide A11 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Anacyclamide A11 belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Anacyclamide A11 is found in Anabaena sp. 90. It was first documented in 2010 (PMID: 20008171). Based on a literature review very few articles have been published on Anacyclamide A11. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008897 (Anacyclamide A11)
Mrv1652307012120293D
176181 0 0 0 0 999 V2000
-8.8556 0.1167 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1502 1.0904 0.9378 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9213 1.7313 0.3412 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3884 2.4444 -0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8811 0.6905 0.0964 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4735 -0.0188 1.2559 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3215 -1.4203 1.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8472 -1.9502 2.3900 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6651 -2.3882 0.2445 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2791 -3.5814 0.9447 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7049 -4.6606 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1022 -5.8808 -0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8348 -6.5701 -1.1422 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8999 -5.8514 -1.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9630 -6.0680 -2.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9512 -5.1288 -2.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8794 -3.9542 -1.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8164 -3.7456 -0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8259 -4.6787 -0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6081 -2.6906 -0.6557 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2566 -2.9938 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3471 -2.2494 -0.9420 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6964 -4.1143 0.3793 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7939 -3.6712 1.4915 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2659 -4.8226 2.2807 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3939 -5.5779 2.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9749 -5.1292 3.8919 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7673 -6.7793 2.3150 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0502 -4.9914 -0.5866 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6763 -5.2071 -0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2864 -6.4051 -1.0210 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4271 -4.2251 -0.7055 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5327 -4.6124 -1.5773 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7665 -3.9830 -1.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.4974 -5.8440 -0.6522 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7974 -5.4012 -1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7163 -7.1504 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2122 -2.4056 0.0995 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8756 -1.4447 0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4507 -1.3046 2.0602 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9859 -0.5389 0.5096 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1923 -1.1091 -0.1041 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9358 -2.1203 0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6647 -2.7076 1.8835 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6300 -3.5898 2.2309 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5397 -3.5963 1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7093 -4.3103 1.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4993 -4.1506 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1193 -3.2634 -0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9432 -2.5497 -0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1557 -2.7112 0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3448 0.3199 1.6204 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5372 1.7105 1.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0335 2.4201 2.5282 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2886 2.4412 0.5350 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7723 2.3096 0.9445 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6658 2.9873 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2550 3.6923 -1.1675 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9026 2.9253 0.2143 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9836 3.8557 0.6223 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2936 4.6574 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9105 5.7092 -0.7043 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9334 4.4119 -0.8465 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8939 3.2164 -1.7726 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8072 3.4573 -2.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8999 2.5641 -3.7868 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5923 4.5827 -3.0666 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9248 4.3867 0.1850 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5396 4.3497 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9829 3.3188 0.6581 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5707 5.2679 -0.5099 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0203 6.0925 -1.6544 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6675 7.2869 -1.0588 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4075 7.1983 0.4382 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2895 6.2849 0.5194 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8617 6.2443 1.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7733 6.5087 2.5623 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2323 5.9031 0.8519 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0887 7.1092 1.2072 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5369 8.3397 0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5450 6.8918 0.8809 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3048 8.1607 1.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6668 4.7171 1.5550 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6170 3.7888 1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8860 2.8064 1.8816 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3589 3.8127 -0.1646 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.6260 1.2775 -0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7077 0.4156 -0.6414 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2076 -0.2998 -0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8022 0.5445 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1846 -0.7519 0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9302 0.6204 1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9110 1.8903 1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6058 2.5029 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3194 1.9746 -1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6070 2.4994 -1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6398 3.4912 -0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2519 0.0009 -0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2711 0.5054 2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5337 -1.9760 -0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6781 -3.9483 1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2280 -3.1778 1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1949 -6.2513 0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6471 -7.5238 -1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0272 -6.9856 -2.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7941 -5.2527 -3.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9741 -3.0063 1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6412 -4.4579 3.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3415 -5.4705 -2.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7152 -3.3780 -1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6711 -4.5740 1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9763 -5.2081 0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7816 -6.0438 -1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4431 -4.8673 -0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6468 -4.8748 -2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3635 -6.3348 -1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6450 -7.9939 -0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7785 -7.1645 0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9896 -7.3550 0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1385 -2.2824 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5531 0.1727 -0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0296 -1.4181 -1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9234 -0.2478 -0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8053 -2.5241 2.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6382 -4.1502 3.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0314 -5.0176 1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4320 -4.7177 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.6390 -1.8602 -1.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4677 -0.1861 2.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1851 2.0166 -0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9204 2.8684 1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0618 1.2841 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7724 3.2386 -1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4235 4.7358 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3539 4.3043 1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6816 5.2763 -1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.2500 5.3646 -3.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3547 4.3950 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5801 5.5698 -2.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1709 8.2149 -1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2124 8.2089 0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2950 6.8080 0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2132 5.7294 -0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0394 7.3328 2.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4176 8.2267 0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7599 9.2604 1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9182 6.0997 1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7417 6.7620 -0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8679 8.4685 2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1075 8.9862 0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2295 4.5156 2.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3637 4.2457 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8367 4.6275 -0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1529 2.7084 -1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0008897 (Anacyclamide A11)
RDKit 3D
176181 0 0 0 0 0 0 0 0999 V2000
-8.8556 0.1167 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1502 1.0904 0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9213 1.7313 0.3412 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3884 2.4444 -0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8811 0.6905 0.0964 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4735 -0.0188 1.2559 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3215 -1.4203 1.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8472 -1.9502 2.3900 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6651 -2.3882 0.2445 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2791 -3.5814 0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7049 -4.6606 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1022 -5.8808 -0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8348 -6.5701 -1.1422 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8999 -5.8514 -1.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9630 -6.0680 -2.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9512 -5.1288 -2.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8794 -3.9542 -1.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8164 -3.7456 -0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8259 -4.6787 -0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6081 -2.6906 -0.6557 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2566 -2.9938 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3471 -2.2494 -0.9420 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6964 -4.1143 0.3793 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7939 -3.6712 1.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2659 -4.8226 2.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3939 -5.5779 2.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
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90176 1 0
M END
3D SDF for NP0008897 (Anacyclamide A11)
Mrv1652307012120293D
176181 0 0 0 0 999 V2000
-8.8556 0.1167 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1502 1.0904 0.9378 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.2886 2.4412 0.5350 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.5396 4.3497 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9829 3.3188 0.6581 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.5531 0.1727 -0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8539 3.2462 -2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 5.3646 -3.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3547 4.3950 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2950 6.8080 0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
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90176 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008897
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C1=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C13)[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])C([H])([H])C2([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C62H84N14O16/c1-7-32(5)52-61(91)67-30-49(79)74-53(33(6)8-2)62(92)76-21-13-18-46(76)60(90)73-45(26-51(82)83)58(88)72-44(25-47(63)77)57(87)71-42(23-34-27-64-38-16-11-9-14-36(34)38)56(86)69-41(22-31(3)4)54(84)66-29-48(78)68-40(19-20-50(80)81)55(85)70-43(59(89)75-52)24-35-28-65-39-17-12-10-15-37(35)39/h9-12,14-17,27-28,31-33,40-46,52-53,64-65H,7-8,13,18-26,29-30H2,1-6H3,(H2,63,77)(H,66,84)(H,67,91)(H,68,78)(H,69,86)(H,70,85)(H,71,87)(H,72,88)(H,73,90)(H,74,79)(H,75,89)(H,80,81)(H,82,83)/t32-,33-,40-,41-,42-,43-,44-,45+,46-,52-,53-/m0/s1
> <INCHI_KEY>
WOTYFQQVCLMODP-QJHFTDIGSA-N
> <FORMULA>
C62H84N14O16
> <MOLECULAR_WEIGHT>
1281.436
> <EXACT_MASS>
1280.618972681
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
176
> <JCHEM_AVERAGE_POLARIZABILITY>
133.5346115196217
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3R,6S,9S,12S,18S,21S,24S,30S,35aS)-24,30-bis[(2S)-butan-2-yl]-6-(carbamoylmethyl)-3-(carboxymethyl)-9,21-bis[(1H-indol-3-yl)methyl]-12-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecaoxo-tetratriacontahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-18-yl]propanoic acid
> <ALOGPS_LOGP>
1.56
> <JCHEM_LOGP>
-1.7818743660000012
> <ALOGPS_LOGS>
-4.65
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.272143320636012
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6660190339515966
> <JCHEM_POLAR_SURFACE_AREA>
460.57999999999987
> <JCHEM_REFRACTIVITY>
325.9339000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.85e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3R,6S,9S,12S,18S,21S,24S,30S,35aS)-24,30-bis[(2S)-butan-2-yl]-6-(carbamoylmethyl)-3-(carboxymethyl)-9,21-bis(1H-indol-3-ylmethyl)-12-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecaoxo-tetracosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-18-yl]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008897 (Anacyclamide A11)
RDKit 3D
176181 0 0 0 0 0 0 0 0999 V2000
-8.8556 0.1167 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1502 1.0904 0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9213 1.7313 0.3412 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3884 2.4444 -0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8811 0.6905 0.0964 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4735 -0.0188 1.2559 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3215 -1.4203 1.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8472 -1.9502 2.3900 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6651 -2.3882 0.2445 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2791 -3.5814 0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1022 -5.8808 -0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.8999 -5.8514 -1.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9630 -6.0680 -2.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9512 -5.1288 -2.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8794 -3.9542 -1.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.8259 -4.6787 -0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6081 -2.6906 -0.6557 N 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3939 -5.5779 2.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5327 -4.6124 -1.5773 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7665 -3.9830 -1.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6850 -3.5653 -0.5989 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8900 -4.7868 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4974 -5.8440 -0.6522 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7974 -5.4012 -1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7163 -7.1504 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2122 -2.4056 0.0995 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8756 -1.4447 0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4507 -1.3046 2.0602 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9859 -0.5389 0.5096 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1923 -1.1091 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9358 -2.1203 0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6647 -2.7076 1.8835 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.5397 -3.5963 1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7093 -4.3103 1.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.1193 -3.2634 -0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.1557 -2.7112 0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3448 0.3199 1.6204 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5372 1.7105 1.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0335 2.4201 2.5282 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2886 2.4412 0.5350 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7723 2.3096 0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6658 2.9873 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2550 3.6923 -1.1675 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9026 2.9253 0.2143 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9836 3.8557 0.6223 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2936 4.6574 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9105 5.7092 -0.7043 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9334 4.4119 -0.8465 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8939 3.2164 -1.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8072 3.4573 -2.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8999 2.5641 -3.7868 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5923 4.5827 -3.0666 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9248 4.3867 0.1850 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5396 4.3497 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9829 3.3188 0.6581 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5707 5.2679 -0.5099 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0203 6.0925 -1.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6675 7.2869 -1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4075 7.1983 0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2895 6.2849 0.5194 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8617 6.2443 1.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7733 6.5087 2.5623 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2323 5.9031 0.8519 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0887 7.1092 1.2072 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5369 8.3397 0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5450 6.8918 0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3048 8.1607 1.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6668 4.7171 1.5550 N 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0008897 (Anacyclamide A11)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -8.856 0.117 0.063 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.150 1.090 0.938 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.921 1.731 0.341 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.388 2.444 -0.910 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.881 0.691 0.096 0.00 0.00 C+0 HETATM 6 N UNK 0 -5.473 -0.019 1.256 0.00 0.00 N+0 HETATM 7 C UNK 0 -5.322 -1.420 1.320 0.00 0.00 C+0 HETATM 8 O UNK 0 -4.847 -1.950 2.390 0.00 0.00 O+0 HETATM 9 C UNK 0 -5.665 -2.388 0.245 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.279 -3.581 0.945 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.705 -4.661 0.017 0.00 0.00 C+0 HETATM 12 C UNK 0 -6.102 -5.881 -0.227 0.00 0.00 C+0 HETATM 13 N UNK 0 -6.835 -6.570 -1.142 0.00 0.00 N+0 HETATM 14 C UNK 0 -7.900 -5.851 -1.513 0.00 0.00 C+0 HETATM 15 C UNK 0 -8.963 -6.068 -2.398 0.00 0.00 C+0 HETATM 16 C UNK 0 -9.951 -5.129 -2.585 0.00 0.00 C+0 HETATM 17 C UNK 0 -9.879 -3.954 -1.879 0.00 0.00 C+0 HETATM 18 C UNK 0 -8.816 -3.746 -0.998 0.00 0.00 C+0 HETATM 19 C UNK 0 -7.826 -4.679 -0.806 0.00 0.00 C+0 HETATM 20 N UNK 0 -4.608 -2.691 -0.656 0.00 0.00 N+0 HETATM 21 C UNK 0 -3.257 -2.994 -0.423 0.00 0.00 C+0 HETATM 22 O UNK 0 -2.347 -2.249 -0.942 0.00 0.00 O+0 HETATM 23 C UNK 0 -2.696 -4.114 0.379 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.794 -3.671 1.492 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.266 -4.823 2.281 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.394 -5.578 2.892 0.00 0.00 C+0 HETATM 27 O UNK 0 -2.975 -5.129 3.892 0.00 0.00 O+0 HETATM 28 O UNK 0 -2.767 -6.779 2.315 0.00 0.00 O+0 HETATM 29 N UNK 0 -2.050 -4.991 -0.587 0.00 0.00 N+0 HETATM 30 C UNK 0 -0.676 -5.207 -0.767 0.00 0.00 C+0 HETATM 31 O UNK 0 -0.286 -6.405 -1.021 0.00 0.00 O+0 HETATM 32 C UNK 0 0.427 -4.225 -0.706 0.00 0.00 C+0 HETATM 33 N UNK 0 1.533 -4.612 -1.577 0.00 0.00 N+0 HETATM 34 C UNK 0 2.767 -3.983 -1.699 0.00 0.00 C+0 HETATM 35 O UNK 0 3.183 -3.722 -2.892 0.00 0.00 O+0 HETATM 36 C UNK 0 3.685 -3.565 -0.599 0.00 0.00 C+0 HETATM 37 C UNK 0 3.890 -4.787 0.285 0.00 0.00 C+0 HETATM 38 C UNK 0 4.497 -5.844 -0.652 0.00 0.00 C+0 HETATM 39 C UNK 0 5.797 -5.401 -1.249 0.00 0.00 C+0 HETATM 40 C UNK 0 4.716 -7.150 0.061 0.00 0.00 C+0 HETATM 41 N UNK 0 3.212 -2.406 0.100 0.00 0.00 N+0 HETATM 42 C UNK 0 3.876 -1.445 0.846 0.00 0.00 C+0 HETATM 43 O UNK 0 3.451 -1.305 2.060 0.00 0.00 O+0 HETATM 44 C UNK 0 4.986 -0.539 0.510 0.00 0.00 C+0 HETATM 45 C UNK 0 6.192 -1.109 -0.104 0.00 0.00 C+0 HETATM 46 C UNK 0 6.936 -2.120 0.670 0.00 0.00 C+0 HETATM 47 C UNK 0 6.665 -2.708 1.884 0.00 0.00 C+0 HETATM 48 N UNK 0 7.630 -3.590 2.231 0.00 0.00 N+0 HETATM 49 C UNK 0 8.540 -3.596 1.263 0.00 0.00 C+0 HETATM 50 C UNK 0 9.709 -4.310 1.125 0.00 0.00 C+0 HETATM 51 C UNK 0 10.499 -4.151 0.025 0.00 0.00 C+0 HETATM 52 C UNK 0 10.119 -3.263 -0.960 0.00 0.00 C+0 HETATM 53 C UNK 0 8.943 -2.550 -0.815 0.00 0.00 C+0 HETATM 54 C UNK 0 8.156 -2.711 0.286 0.00 0.00 C+0 HETATM 55 N UNK 0 5.345 0.320 1.620 0.00 0.00 N+0 HETATM 56 C UNK 0 5.537 1.710 1.586 0.00 0.00 C+0 HETATM 57 O UNK 0 5.034 2.420 2.528 0.00 0.00 O+0 HETATM 58 C UNK 0 6.289 2.441 0.535 0.00 0.00 C+0 HETATM 59 C UNK 0 7.772 2.310 0.945 0.00 0.00 C+0 HETATM 60 C UNK 0 8.666 2.987 -0.018 0.00 0.00 C+0 HETATM 61 N UNK 0 8.255 3.692 -1.167 0.00 0.00 N+0 HETATM 62 O UNK 0 9.903 2.925 0.214 0.00 0.00 O+0 HETATM 63 N UNK 0 5.984 3.856 0.622 0.00 0.00 N+0 HETATM 64 C UNK 0 5.294 4.657 -0.300 0.00 0.00 C+0 HETATM 65 O UNK 0 5.910 5.709 -0.704 0.00 0.00 O+0 HETATM 66 C UNK 0 3.933 4.412 -0.847 0.00 0.00 C+0 HETATM 67 C UNK 0 3.894 3.216 -1.773 0.00 0.00 C+0 HETATM 68 C UNK 0 4.807 3.457 -2.890 0.00 0.00 C+0 HETATM 69 O UNK 0 4.900 2.564 -3.787 0.00 0.00 O+0 HETATM 70 O UNK 0 5.592 4.583 -3.067 0.00 0.00 O+0 HETATM 71 N UNK 0 2.925 4.387 0.185 0.00 0.00 N+0 HETATM 72 C UNK 0 1.540 4.350 0.099 0.00 0.00 C+0 HETATM 73 O UNK 0 0.983 3.319 0.658 0.00 0.00 O+0 HETATM 74 C UNK 0 0.571 5.268 -0.510 0.00 0.00 C+0 HETATM 75 C UNK 0 1.020 6.093 -1.654 0.00 0.00 C+0 HETATM 76 C UNK 0 1.668 7.287 -1.059 0.00 0.00 C+0 HETATM 77 C UNK 0 1.408 7.198 0.438 0.00 0.00 C+0 HETATM 78 N UNK 0 0.290 6.285 0.519 0.00 0.00 N+0 HETATM 79 C UNK 0 -0.862 6.244 1.332 0.00 0.00 C+0 HETATM 80 O UNK 0 -0.773 6.509 2.562 0.00 0.00 O+0 HETATM 81 C UNK 0 -2.232 5.903 0.852 0.00 0.00 C+0 HETATM 82 C UNK 0 -3.089 7.109 1.207 0.00 0.00 C+0 HETATM 83 C UNK 0 -2.537 8.340 0.507 0.00 0.00 C+0 HETATM 84 C UNK 0 -4.545 6.892 0.881 0.00 0.00 C+0 HETATM 85 C UNK 0 -5.305 8.161 1.280 0.00 0.00 C+0 HETATM 86 N UNK 0 -2.667 4.717 1.555 0.00 0.00 N+0 HETATM 87 C UNK 0 -3.617 3.789 1.112 0.00 0.00 C+0 HETATM 88 O UNK 0 -3.886 2.806 1.882 0.00 0.00 O+0 HETATM 89 C UNK 0 -4.359 3.813 -0.165 0.00 0.00 C+0 HETATM 90 N UNK 0 -4.380 2.575 -0.895 0.00 0.00 N+0 HETATM 91 C UNK 0 -4.626 1.278 -0.502 0.00 0.00 C+0 HETATM 92 O UNK 0 -3.708 0.416 -0.641 0.00 0.00 O+0 HETATM 93 H UNK 0 -8.208 -0.300 -0.709 0.00 0.00 H+0 HETATM 94 H UNK 0 -9.802 0.545 -0.361 0.00 0.00 H+0 HETATM 95 H UNK 0 -9.185 -0.752 0.708 0.00 0.00 H+0 HETATM 96 H UNK 0 -7.930 0.620 1.924 0.00 0.00 H+0 HETATM 97 H UNK 0 -8.911 1.890 1.200 0.00 0.00 H+0 HETATM 98 H UNK 0 -6.606 2.503 1.076 0.00 0.00 H+0 HETATM 99 H UNK 0 -8.319 1.975 -1.317 0.00 0.00 H+0 HETATM 100 H UNK 0 -6.607 2.499 -1.697 0.00 0.00 H+0 HETATM 101 H UNK 0 -7.640 3.491 -0.641 0.00 0.00 H+0 HETATM 102 H UNK 0 -6.252 0.001 -0.684 0.00 0.00 H+0 HETATM 103 H UNK 0 -5.271 0.505 2.137 0.00 0.00 H+0 HETATM 104 H UNK 0 -6.534 -1.976 -0.368 0.00 0.00 H+0 HETATM 105 H UNK 0 -5.678 -3.948 1.779 0.00 0.00 H+0 HETATM 106 H UNK 0 -7.228 -3.178 1.408 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.195 -6.251 0.225 0.00 0.00 H+0 HETATM 108 H UNK 0 -6.647 -7.524 -1.537 0.00 0.00 H+0 HETATM 109 H UNK 0 -9.027 -6.986 -2.954 0.00 0.00 H+0 HETATM 110 H UNK 0 -10.794 -5.253 -3.258 0.00 0.00 H+0 HETATM 111 H UNK 0 -10.653 -3.195 -2.011 0.00 0.00 H+0 HETATM 112 H UNK 0 -8.824 -2.790 -0.469 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.869 -2.686 -1.703 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.505 -4.714 0.860 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.415 -3.059 2.202 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.974 -3.006 1.200 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.669 -5.481 1.642 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.641 -4.458 3.131 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.729 -7.068 2.302 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.764 -5.506 -1.204 0.00 0.00 H+0 HETATM 121 H UNK 0 0.132 -3.181 -0.883 0.00 0.00 H+0 HETATM 122 H UNK 0 0.876 -4.221 0.335 0.00 0.00 H+0 HETATM 123 H UNK 0 1.341 -5.471 -2.180 0.00 0.00 H+0 HETATM 124 H UNK 0 4.715 -3.378 -1.026 0.00 0.00 H+0 HETATM 125 H UNK 0 4.671 -4.574 1.019 0.00 0.00 H+0 HETATM 126 H UNK 0 2.976 -5.208 0.695 0.00 0.00 H+0 HETATM 127 H UNK 0 3.782 -6.044 -1.499 0.00 0.00 H+0 HETATM 128 H UNK 0 6.443 -4.867 -0.550 0.00 0.00 H+0 HETATM 129 H UNK 0 5.647 -4.875 -2.226 0.00 0.00 H+0 HETATM 130 H UNK 0 6.364 -6.335 -1.532 0.00 0.00 H+0 HETATM 131 H UNK 0 4.645 -7.994 -0.680 0.00 0.00 H+0 HETATM 132 H UNK 0 5.779 -7.165 0.413 0.00 0.00 H+0 HETATM 133 H UNK 0 3.990 -7.355 0.846 0.00 0.00 H+0 HETATM 134 H UNK 0 2.139 -2.282 0.016 0.00 0.00 H+0 HETATM 135 H UNK 0 4.553 0.173 -0.272 0.00 0.00 H+0 HETATM 136 H UNK 0 6.030 -1.418 -1.162 0.00 0.00 H+0 HETATM 137 H UNK 0 6.923 -0.248 -0.219 0.00 0.00 H+0 HETATM 138 H UNK 0 5.805 -2.524 2.511 0.00 0.00 H+0 HETATM 139 H UNK 0 7.638 -4.150 3.103 0.00 0.00 H+0 HETATM 140 H UNK 0 10.031 -5.018 1.890 0.00 0.00 H+0 HETATM 141 H UNK 0 11.432 -4.718 -0.089 0.00 0.00 H+0 HETATM 142 H UNK 0 10.746 -3.139 -1.831 0.00 0.00 H+0 HETATM 143 H UNK 0 8.639 -1.860 -1.570 0.00 0.00 H+0 HETATM 144 H UNK 0 5.468 -0.186 2.553 0.00 0.00 H+0 HETATM 145 H UNK 0 6.185 2.017 -0.465 0.00 0.00 H+0 HETATM 146 H UNK 0 7.920 2.868 1.920 0.00 0.00 H+0 HETATM 147 H UNK 0 8.062 1.284 1.166 0.00 0.00 H+0 HETATM 148 H UNK 0 7.772 3.239 -1.971 0.00 0.00 H+0 HETATM 149 H UNK 0 8.424 4.736 -1.270 0.00 0.00 H+0 HETATM 150 H UNK 0 6.354 4.304 1.522 0.00 0.00 H+0 HETATM 151 H UNK 0 3.682 5.276 -1.515 0.00 0.00 H+0 HETATM 152 H UNK 0 3.959 2.254 -1.278 0.00 0.00 H+0 HETATM 153 H UNK 0 2.854 3.246 -2.221 0.00 0.00 H+0 HETATM 154 H UNK 0 5.250 5.365 -3.594 0.00 0.00 H+0 HETATM 155 H UNK 0 3.355 4.395 1.180 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.404 4.744 -0.718 0.00 0.00 H+0 HETATM 157 H UNK 0 1.580 5.570 -2.449 0.00 0.00 H+0 HETATM 158 H UNK 0 0.076 6.425 -2.179 0.00 0.00 H+0 HETATM 159 H UNK 0 2.732 7.433 -1.283 0.00 0.00 H+0 HETATM 160 H UNK 0 1.171 8.215 -1.474 0.00 0.00 H+0 HETATM 161 H UNK 0 1.212 8.209 0.790 0.00 0.00 H+0 HETATM 162 H UNK 0 2.295 6.808 0.979 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.213 5.729 -0.235 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.039 7.333 2.293 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.824 8.418 -0.539 0.00 0.00 H+0 HETATM 166 H UNK 0 -1.418 8.227 0.547 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.760 9.260 1.113 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.918 6.100 1.530 0.00 0.00 H+0 HETATM 169 H UNK 0 -4.742 6.762 -0.192 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.868 8.469 2.267 0.00 0.00 H+0 HETATM 171 H UNK 0 -6.358 7.922 1.431 0.00 0.00 H+0 HETATM 172 H UNK 0 -5.107 8.986 0.588 0.00 0.00 H+0 HETATM 173 H UNK 0 -2.229 4.516 2.509 0.00 0.00 H+0 HETATM 174 H UNK 0 -5.364 4.246 0.014 0.00 0.00 H+0 HETATM 175 H UNK 0 -3.837 4.628 -0.763 0.00 0.00 H+0 HETATM 176 H UNK 0 -4.153 2.708 -1.947 0.00 0.00 H+0 CONECT 1 2 93 94 95 CONECT 2 1 3 96 97 CONECT 3 2 4 5 98 CONECT 4 3 99 100 101 CONECT 5 3 6 91 102 CONECT 6 5 7 103 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 20 104 CONECT 10 9 11 105 106 CONECT 11 10 12 19 CONECT 12 11 13 107 CONECT 13 12 14 108 CONECT 14 13 15 19 CONECT 15 14 16 109 CONECT 16 15 17 110 CONECT 17 16 18 111 CONECT 18 17 19 112 CONECT 19 18 11 14 CONECT 20 9 21 113 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 29 114 CONECT 24 23 25 115 116 CONECT 25 24 26 117 118 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 119 CONECT 29 23 30 120 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 121 122 CONECT 33 32 34 123 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 41 124 CONECT 37 36 38 125 126 CONECT 38 37 39 40 127 CONECT 39 38 128 129 130 CONECT 40 38 131 132 133 CONECT 41 36 42 134 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 55 135 CONECT 45 44 46 136 137 CONECT 46 45 47 54 CONECT 47 46 48 138 CONECT 48 47 49 139 CONECT 49 48 50 54 CONECT 50 49 51 140 CONECT 51 50 52 141 CONECT 52 51 53 142 CONECT 53 52 54 143 CONECT 54 53 46 49 CONECT 55 44 56 144 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 63 145 CONECT 59 58 60 146 147 CONECT 60 59 61 62 CONECT 61 60 148 149 CONECT 62 60 CONECT 63 58 64 150 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 71 151 CONECT 67 66 68 152 153 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 154 CONECT 71 66 72 155 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 78 156 CONECT 75 74 76 157 158 CONECT 76 75 77 159 160 CONECT 77 76 78 161 162 CONECT 78 77 79 74 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 82 86 163 CONECT 82 81 83 84 164 CONECT 83 82 165 166 167 CONECT 84 82 85 168 169 CONECT 85 84 170 171 172 CONECT 86 81 87 173 CONECT 87 86 88 89 CONECT 88 87 CONECT 89 87 90 174 175 CONECT 90 89 91 176 CONECT 91 90 92 5 CONECT 92 91 CONECT 93 1 CONECT 94 1 CONECT 95 1 CONECT 96 2 CONECT 97 2 CONECT 98 3 CONECT 99 4 CONECT 100 4 CONECT 101 4 CONECT 102 5 CONECT 103 6 CONECT 104 9 CONECT 105 10 CONECT 106 10 CONECT 107 12 CONECT 108 13 CONECT 109 15 CONECT 110 16 CONECT 111 17 CONECT 112 18 CONECT 113 20 CONECT 114 23 CONECT 115 24 CONECT 116 24 CONECT 117 25 CONECT 118 25 CONECT 119 28 CONECT 120 29 CONECT 121 32 CONECT 122 32 CONECT 123 33 CONECT 124 36 CONECT 125 37 CONECT 126 37 CONECT 127 38 CONECT 128 39 CONECT 129 39 CONECT 130 39 CONECT 131 40 CONECT 132 40 CONECT 133 40 CONECT 134 41 CONECT 135 44 CONECT 136 45 CONECT 137 45 CONECT 138 47 CONECT 139 48 CONECT 140 50 CONECT 141 51 CONECT 142 52 CONECT 143 53 CONECT 144 55 CONECT 145 58 CONECT 146 59 CONECT 147 59 CONECT 148 61 CONECT 149 61 CONECT 150 63 CONECT 151 66 CONECT 152 67 CONECT 153 67 CONECT 154 70 CONECT 155 71 CONECT 156 74 CONECT 157 75 CONECT 158 75 CONECT 159 76 CONECT 160 76 CONECT 161 77 CONECT 162 77 CONECT 163 81 CONECT 164 82 CONECT 165 83 CONECT 166 83 CONECT 167 83 CONECT 168 84 CONECT 169 84 CONECT 170 85 CONECT 171 85 CONECT 172 85 CONECT 173 86 CONECT 174 89 CONECT 175 89 CONECT 176 90 MASTER 0 0 0 0 0 0 0 0 176 0 362 0 END SMILES for NP0008897 (Anacyclamide A11)[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C1=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C13)[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])C([H])([H])C2([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0008897 (Anacyclamide A11)InChI=1S/C62H84N14O16/c1-7-32(5)52-61(91)67-30-49(79)74-53(33(6)8-2)62(92)76-21-13-18-46(76)60(90)73-45(26-51(82)83)58(88)72-44(25-47(63)77)57(87)71-42(23-34-27-64-38-16-11-9-14-36(34)38)56(86)69-41(22-31(3)4)54(84)66-29-48(78)68-40(19-20-50(80)81)55(85)70-43(59(89)75-52)24-35-28-65-39-17-12-10-15-37(35)39/h9-12,14-17,27-28,31-33,40-46,52-53,64-65H,7-8,13,18-26,29-30H2,1-6H3,(H2,63,77)(H,66,84)(H,67,91)(H,68,78)(H,69,86)(H,70,85)(H,71,87)(H,72,88)(H,73,90)(H,74,79)(H,75,89)(H,80,81)(H,82,83)/t32-,33-,40-,41-,42-,43-,44-,45+,46-,52-,53-/m0/s1 3D Structure for NP0008897 (Anacyclamide A11) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C62H84N14O16 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1281.4360 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1280.61897 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3R,6S,9S,12S,18S,21S,24S,30S,35aS)-24,30-bis[(2S)-butan-2-yl]-6-(carbamoylmethyl)-3-(carboxymethyl)-9,21-bis[(1H-indol-3-yl)methyl]-12-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecaoxo-tetratriacontahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-18-yl]propanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(3R,6S,9S,12S,18S,21S,24S,30S,35aS)-24,30-bis[(2S)-butan-2-yl]-6-(carbamoylmethyl)-3-(carboxymethyl)-9,21-bis(1H-indol-3-ylmethyl)-12-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecaoxo-tetracosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-18-yl]propanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)CNC1=O)[C@@H](C)CC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C62H84N14O16/c1-7-32(5)52-61(91)67-30-49(79)74-53(33(6)8-2)62(92)76-21-13-18-46(76)60(90)73-45(26-51(82)83)58(88)72-44(25-47(63)77)57(87)71-42(23-34-27-64-38-16-11-9-14-36(34)38)56(86)69-41(22-31(3)4)54(84)66-29-48(78)68-40(19-20-50(80)81)55(85)70-43(59(89)75-52)24-35-28-65-39-17-12-10-15-37(35)39/h9-12,14-17,27-28,31-33,40-46,52-53,64-65H,7-8,13,18-26,29-30H2,1-6H3,(H2,63,77)(H,66,84)(H,67,91)(H,68,78)(H,69,86)(H,70,85)(H,71,87)(H,72,88)(H,73,90)(H,74,79)(H,75,89)(H,80,81)(H,82,83)/t32-,33-,40-,41-,42-,43-,44-,45+,46-,52-,53-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WOTYFQQVCLMODP-QJHFTDIGSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Hybrid peptides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Hybrid peptides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA028841 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146684858 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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