Showing NP-Card for Actagardine, oxidised form (NP0010486)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 19:59:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:06:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0010486 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Actagardine, oxidised form | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Actagardine, oxidised form belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Actagardine, oxidised form is found in Actinoplanes. It was first documented in 1990 (PMID: 2211371). Based on a literature review very few articles have been published on Actagardine, oxidised form. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0010486 (Actagardine, oxidised form)
Mrv1652307012121323D
253258 0 0 0 0 999 V2000
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M END
3D MOL for NP0010486 (Actagardine, oxidised form)
RDKit 3D
253258 0 0 0 0 0 0 0 0999 V2000
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1.4843 4.2508 2.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9912 6.2684 3.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
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111 5 1 0
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10142 1 6
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129252 1 0
129253 1 0
M END
3D SDF for NP0010486 (Actagardine, oxidised form)
Mrv1652307012121323D
253258 0 0 0 0 999 V2000
-13.7785 -0.2096 0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8462 -1.1705 -0.1933 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.7767 -0.9654 -1.1848 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.8126 0.3982 -1.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3433 -1.1589 -0.5444 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.3338 -2.4801 -0.0190 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.8018 -3.7331 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2800 -4.4130 -1.2901 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7538 -4.5133 0.4130 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2601 -5.6285 -0.4661 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6834 -5.2577 -1.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4447 -6.6716 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8777 -3.9261 1.3796 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4319 -2.6709 1.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2116 -1.6394 1.8498 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0506 -2.1747 2.1392 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9396 -0.7834 2.3232 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6626 -0.1283 2.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6480 0.9969 2.9413 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3795 -0.7797 2.0196 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3012 -0.2978 2.8069 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9074 -0.3865 2.7212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3421 -1.1951 3.5805 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9697 0.3136 1.7877 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.2326 -0.7432 -1.4135 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6426 -0.6397 -2.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1013 0.2913 -0.8546 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5031 0.1412 -1.2674 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5623 0.7319 -0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3937 1.4829 0.3878 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9861 0.4451 -0.9878 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1099 0.5225 -2.4573 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8734 -0.9792 -3.3926 S 0 0 0 0 0 0 0 0 0 0 0 0
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7.0986 -3.1411 -2.3693 C 0 0 2 0 0 0 0 0 0 0 0 0
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7.9634 -3.2517 -4.4625 O 0 0 0 0 0 0 0 0 0 0 0 0
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10.5562 0.7417 -3.9926 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9522 -2.2765 -1.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2782 -3.2372 -1.4732 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2389 -2.1221 -1.3102 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9508 -1.1687 -0.5721 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3784 -0.4035 0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1209 0.8038 0.2166 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1156 -0.8434 1.8943 N 0 0 0 0 0 0 0 0 0 0 0 0
11.1862 -1.8072 2.3367 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6884 -3.1250 2.6842 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4707 -3.9046 1.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0390 -4.7198 0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1638 -5.1490 0.0646 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2583 -4.6412 0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6411 -4.7409 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5080 -4.0954 1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1391 -3.2798 2.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7864 -3.2031 2.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8787 -3.8402 1.6848 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8879 -1.8363 1.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3997 -2.9570 1.3713 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3619 -0.6679 0.9730 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7196 0.5041 1.4293 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8757 0.4654 2.6450 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7085 -0.4434 2.6878 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6785 0.4230 3.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0239 1.2593 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9416 2.1666 -0.1299 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8421 1.3686 -0.2409 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6919 1.6307 -0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9533 1.9155 0.7723 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1102 2.7130 -1.1536 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3069 2.9952 -2.2441 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8665 4.1967 -3.0357 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1995 4.0066 -3.6083 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3801 3.7860 -2.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5000 5.2709 -4.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1147 2.8561 -2.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4436 3.2381 -1.2437 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6128 3.1812 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5031 1.9806 0.7146 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2719 5.4172 1.3563 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2926 6.5231 1.0417 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6677 7.8570 1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5829 6.2859 1.7405 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5197 7.4621 1.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8257 5.5162 2.7592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3732 6.3563 3.5172 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7917 4.6889 3.3117 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.6849 4.6485 3.1476 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9847 6.1031 3.2389 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0424 6.7043 1.8699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9155 6.1469 0.7916 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2750 8.1231 1.7900 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7195 2.9605 1.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8549 3.2735 0.6423 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6806 1.6551 2.3030 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3342 2.1745 -1.9329 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6369 2.6921 -3.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8532 1.7904 -1.1049 S 0 0 0 0 0 0 0 0 0 0 0 0
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-7.8095 -0.1400 -1.6937 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2616 0.1237 -1.5958 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.4156 -0.6278 -1.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3603 -4.5351 0.3554 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.5982 -4.7921 1.7686 C 0 0 1 0 0 0 0 0 0 0 0 0
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-6.4053 -2.9628 3.2640 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5567 -3.1485 4.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3425 -0.7372 1.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2387 0.6700 0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0996 -0.2404 2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.0768 -3.2130 -3.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.6583 1.7198 -3.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8958 -3.0172 -1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5475 -0.4390 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.6317 -0.3336 2.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7888 -1.4087 3.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7856 -3.8000 2.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2147 -3.1355 3.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0175 -4.9835 0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1543 -5.7975 -0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9536 -5.3480 -0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5903 -4.2088 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8918 -2.8254 2.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4180 -2.5896 3.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4443 -0.6224 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6270 1.1506 1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4338 1.5306 2.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9523 -0.1142 3.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1873 -0.6315 1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0574 -1.4411 3.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7306 0.6794 3.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7319 -0.5935 4.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3790 1.1788 4.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3676 2.3708 -0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4010 3.6750 -0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7987 2.1505 -2.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9630 4.9926 -2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0990 4.5715 -3.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1598 3.1664 -4.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3086 3.1350 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2664 3.3937 -3.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7537 4.7785 -2.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1789 4.9642 -5.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5186 5.6137 -4.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9717 5.9997 -3.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2613 4.6140 -2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1396 4.1828 -1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6823 3.9346 1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4065 5.6374 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4927 6.3863 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5427 7.8159 1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7515 8.5151 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0951 8.4567 2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0993 5.4002 1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5452 6.1899 2.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1311 8.0595 0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6884 5.0241 1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9376 4.1662 4.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4843 4.2508 2.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9912 6.2684 3.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2360 6.6851 3.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4527 8.6873 1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3597 1.4440 3.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6310 1.3123 -2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2676 1.9420 -4.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7452 2.7892 -3.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2157 3.7072 -3.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8981 1.9539 -2.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7517 1.0129 -3.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.3857 1.2350 -1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5049 -0.5886 -2.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2013 -1.7436 -2.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0944 -5.3494 -0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0207 -5.7043 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8321 -4.1112 2.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6045 -2.5334 3.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4843 -3.3835 3.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6884 -2.1714 4.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3119 -3.9104 5.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
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111 5 1 0 0 0 0
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16150 1 6 0 0 0
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41172 1 0 0 0 0
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51180 1 0 0 0 0
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61189 1 0 0 0 0
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125248 1 0 0 0 0
125249 1 0 0 0 0
128250 1 1 0 0 0
129251 1 0 0 0 0
129252 1 0 0 0 0
129253 1 0 0 0 0
M END
> <DATABASE_ID>
NP0010486
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]3([H])N([H])C(=O)[C@]([H])(N([H])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])[H])C([H])([H])SC3([H])[H])C([H])([H])O[H])C([H])([H])C3=C([H])N([H])C4=C([H])C([H])=C([H])C([H])=C34)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(SC([H])([H])[C@@]([H])(N([H])C1=O)C(=O)N([H])C([H])([H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)O[H])C([H])([H])[S@@](=O)[C@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])S[C@@]2([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])[H])C([H])([H])[H])C([H])([H])C([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/C81H124N20O24S4/c1-15-37(9)60-76(118)88-47(21-22-57(105)106)69(111)91-52-31-127-40(12)62(101-73(115)51-30-126-29-45(82)66(108)90-50(28-102)67(109)84-26-55(103)87-49(71(113)96-58(35(5)6)74(116)92-51)24-43-25-83-46-20-18-17-19-44(43)46)78(120)89-48(23-34(3)4)70(112)100-63(79(121)99-60)41(13)128-32-53-72(114)86-39(11)65(107)94-54(81(123)124)33-129(125)42(14)64(95-56(104)27-85-68(52)110)80(122)97-59(36(7)8)75(117)98-61(38(10)16-2)77(119)93-53/h17-20,25,34-42,45,47-54,58-64,83,102H,15-16,21-24,26-33,82H2,1-14H3,(H,84,109)(H,85,110)(H,86,114)(H,87,103)(H,88,118)(H,89,120)(H,90,108)(H,91,111)(H,92,116)(H,93,119)(H,94,107)(H,95,104)(H,96,113)(H,97,122)(H,98,117)(H,99,121)(H,100,112)(H,101,115)(H,105,106)(H,123,124)/t37-,38-,39+,40+,41+,42-,45+,47+,48-,49-,50+,51-,52-,53-,54-,58-,59-,60+,61-,62-,63+,64+,129-/m1/s1
> <INCHI_KEY>
LOHAAMWDKJNSML-UHFFFAOYSA-N
> <FORMULA>
C81H124N20O24S4
> <MOLECULAR_WEIGHT>
1890.24
> <EXACT_MASS>
1888.798019649
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
253
> <JCHEM_AVERAGE_POLARIZABILITY>
193.6835701204434
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
23
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,4S,12S,21R,22R,23R,28S,33R,44S)-11-[(3S,6R,9R,15S,18R)-18-amino-15-(hydroxymethyl)-9-[(1H-indol-3-yl)methyl]-5,8,11,14,17-pentaoxo-6-(propan-2-yl)-1-thia-4,7,10,13,16-pentaazacyclononadecane-3-amido]-33,44-bis[(2R)-butan-2-yl]-41-(2-carboxyethyl)-4,12,22,28-tetramethyl-8-(2-methylpropyl)-7,10,16,19,23,27,30,32,35,38,40,43,46-tridecaoxo-36-(propan-2-yl)-3,13,23lambda4-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecaazatricyclo[19.9.8.8^{5,15}]hexatetracontane-25-carboxylic acid
> <JCHEM_LOGP>
-9.725871364643051
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.7874535576167747
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0153204065600967
> <JCHEM_PKA_STRONGEST_BASIC>
7.75788416899701
> <JCHEM_POLAR_SURFACE_AREA>
677.51
> <JCHEM_REFRACTIVITY>
467.9222000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,12S,21R,22R,23R,28S,33R,44S)-11-[(3S,6R,9R,15S,18R)-18-amino-15-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-6-isopropyl-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacyclononadecane-3-amido]-33,44-bis[(2R)-butan-2-yl]-41-(2-carboxyethyl)-36-isopropyl-4,12,22,28-tetramethyl-8-(2-methylpropyl)-7,10,16,19,23,27,30,32,35,38,40,43,46-tridecaoxo-3,13,23lambda4-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecaazatricyclo[19.9.8.8^{5,15}]hexatetracontane-25-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0010486 (Actagardine, oxidised form)
RDKit 3D
253258 0 0 0 0 0 0 0 0999 V2000
-13.7785 -0.2096 0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8462 -1.1705 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7767 -0.9654 -1.1848 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.8126 0.3982 -1.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3433 -1.1589 -0.5444 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.3338 -2.4801 -0.0190 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.8018 -3.7331 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2800 -4.4130 -1.2901 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7538 -4.5133 0.4130 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2601 -5.6285 -0.4661 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6834 -5.2577 -1.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4447 -6.6716 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8777 -3.9261 1.3796 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4319 -2.6709 1.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2116 -1.6394 1.8498 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0506 -2.1747 2.1392 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9396 -0.7834 2.3232 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6626 -0.1283 2.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6480 0.9969 2.9413 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3795 -0.7797 2.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3012 -0.2978 2.8069 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9074 -0.3865 2.7212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3421 -1.1951 3.5805 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9697 0.3136 1.7877 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1246 -0.0260 0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0003 -1.3447 -0.2307 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2326 -0.7432 -1.4135 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6426 -0.6397 -2.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1013 0.2913 -0.8546 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5031 0.1412 -1.2674 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5623 0.7319 -0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3937 1.4829 0.3878 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9861 0.4451 -0.9878 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1099 0.5225 -2.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8734 -0.9792 -3.3926 S 0 0 0 0 0 0 0 0 0 0 0 0
5.7141 -2.4820 -2.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0986 -3.1411 -2.3693 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4221 -2.9514 -0.9605 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0583 -2.5883 -3.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9634 -3.2517 -4.4625 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0050 -1.5557 -3.3027 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3576 -1.3840 -2.8910 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6982 0.0798 -2.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5562 0.7417 -3.9926 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9522 -2.2765 -1.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2782 -3.2372 -1.4732 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2389 -2.1221 -1.3102 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9508 -1.1687 -0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3784 -0.4035 0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1209 0.8038 0.2166 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1156 -0.8434 1.8943 N 0 0 0 0 0 0 0 0 0 0 0 0
11.1862 -1.8072 2.3367 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6884 -3.1250 2.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4707 -3.9046 1.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0390 -4.7198 0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1638 -5.1490 0.0646 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2583 -4.6412 0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0010486 (Actagardine, oxidised form)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 -13.778 -0.210 0.972 0.00 0.00 C+0 HETATM 2 C UNK 0 -13.846 -1.171 -0.193 0.00 0.00 C+0 HETATM 3 C UNK 0 -12.777 -0.965 -1.185 0.00 0.00 C+0 HETATM 4 C UNK 0 -12.813 0.398 -1.755 0.00 0.00 C+0 HETATM 5 C UNK 0 -11.343 -1.159 -0.544 0.00 0.00 C+0 HETATM 6 N UNK 0 -11.334 -2.480 -0.019 0.00 0.00 N+0 HETATM 7 C UNK 0 -10.802 -3.733 -0.271 0.00 0.00 C+0 HETATM 8 O UNK 0 -11.280 -4.413 -1.290 0.00 0.00 O+0 HETATM 9 C UNK 0 -9.754 -4.513 0.413 0.00 0.00 C+0 HETATM 10 C UNK 0 -9.260 -5.628 -0.466 0.00 0.00 C+0 HETATM 11 C UNK 0 -8.683 -5.258 -1.785 0.00 0.00 C+0 HETATM 12 C UNK 0 -8.445 -6.672 0.241 0.00 0.00 C+0 HETATM 13 N UNK 0 -8.878 -3.926 1.380 0.00 0.00 N+0 HETATM 14 C UNK 0 -8.432 -2.671 1.756 0.00 0.00 C+0 HETATM 15 O UNK 0 -9.212 -1.639 1.850 0.00 0.00 O+0 HETATM 16 C UNK 0 -7.051 -2.175 2.139 0.00 0.00 C+0 HETATM 17 N UNK 0 -6.940 -0.783 2.323 0.00 0.00 N+0 HETATM 18 C UNK 0 -5.663 -0.128 2.459 0.00 0.00 C+0 HETATM 19 O UNK 0 -5.648 0.997 2.941 0.00 0.00 O+0 HETATM 20 C UNK 0 -4.380 -0.780 2.020 0.00 0.00 C+0 HETATM 21 N UNK 0 -3.301 -0.298 2.807 0.00 0.00 N+0 HETATM 22 C UNK 0 -1.907 -0.387 2.721 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.342 -1.195 3.580 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.970 0.314 1.788 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.125 -0.026 0.378 0.00 0.00 C+0 HETATM 26 S UNK 0 -0.000 -1.345 -0.231 0.00 0.00 S+0 HETATM 27 C UNK 0 1.233 -0.743 -1.414 0.00 0.00 C+0 HETATM 28 C UNK 0 0.643 -0.640 -2.754 0.00 0.00 C+0 HETATM 29 C UNK 0 2.101 0.291 -0.855 0.00 0.00 C+0 HETATM 30 N UNK 0 3.503 0.141 -1.267 0.00 0.00 N+0 HETATM 31 C UNK 0 4.562 0.732 -0.571 0.00 0.00 C+0 HETATM 32 O UNK 0 4.394 1.483 0.388 0.00 0.00 O+0 HETATM 33 C UNK 0 5.986 0.445 -0.988 0.00 0.00 C+0 HETATM 34 C UNK 0 6.110 0.523 -2.457 0.00 0.00 C+0 HETATM 35 S UNK 0 5.873 -0.979 -3.393 0.00 0.00 S+0 HETATM 36 C UNK 0 5.714 -2.482 -2.493 0.00 0.00 C+0 HETATM 37 C UNK 0 7.099 -3.141 -2.369 0.00 0.00 C+0 HETATM 38 N UNK 0 7.422 -2.951 -0.961 0.00 0.00 N+0 HETATM 39 C UNK 0 8.058 -2.588 -3.329 0.00 0.00 C+0 HETATM 40 O UNK 0 7.963 -3.252 -4.463 0.00 0.00 O+0 HETATM 41 N UNK 0 9.005 -1.556 -3.303 0.00 0.00 N+0 HETATM 42 C UNK 0 10.358 -1.384 -2.891 0.00 0.00 C+0 HETATM 43 C UNK 0 10.698 0.080 -2.741 0.00 0.00 C+0 HETATM 44 O UNK 0 10.556 0.742 -3.993 0.00 0.00 O+0 HETATM 45 C UNK 0 10.952 -2.276 -1.868 0.00 0.00 C+0 HETATM 46 O UNK 0 10.278 -3.237 -1.473 0.00 0.00 O+0 HETATM 47 N UNK 0 12.239 -2.122 -1.310 0.00 0.00 N+0 HETATM 48 C UNK 0 12.951 -1.169 -0.572 0.00 0.00 C+0 HETATM 49 C UNK 0 12.378 -0.404 0.556 0.00 0.00 C+0 HETATM 50 O UNK 0 12.121 0.804 0.217 0.00 0.00 O+0 HETATM 51 N UNK 0 12.116 -0.843 1.894 0.00 0.00 N+0 HETATM 52 C UNK 0 11.186 -1.807 2.337 0.00 0.00 C+0 HETATM 53 C UNK 0 11.688 -3.125 2.684 0.00 0.00 C+0 HETATM 54 C UNK 0 12.471 -3.905 1.719 0.00 0.00 C+0 HETATM 55 C UNK 0 12.039 -4.720 0.715 0.00 0.00 C+0 HETATM 56 N UNK 0 13.164 -5.149 0.065 0.00 0.00 N+0 HETATM 57 C UNK 0 14.258 -4.641 0.621 0.00 0.00 C+0 HETATM 58 C UNK 0 15.641 -4.741 0.409 0.00 0.00 C+0 HETATM 59 C UNK 0 16.508 -4.095 1.206 0.00 0.00 C+0 HETATM 60 C UNK 0 16.139 -3.280 2.299 0.00 0.00 C+0 HETATM 61 C UNK 0 14.786 -3.203 2.473 0.00 0.00 C+0 HETATM 62 C UNK 0 13.879 -3.840 1.685 0.00 0.00 C+0 HETATM 63 C UNK 0 9.888 -1.836 1.503 0.00 0.00 C+0 HETATM 64 O UNK 0 9.400 -2.957 1.371 0.00 0.00 O+0 HETATM 65 N UNK 0 9.362 -0.668 0.973 0.00 0.00 N+0 HETATM 66 C UNK 0 8.720 0.504 1.429 0.00 0.00 C+0 HETATM 67 C UNK 0 7.876 0.465 2.645 0.00 0.00 C+0 HETATM 68 C UNK 0 6.708 -0.443 2.688 0.00 0.00 C+0 HETATM 69 C UNK 0 8.678 0.423 3.946 0.00 0.00 C+0 HETATM 70 C UNK 0 8.024 1.259 0.383 0.00 0.00 C+0 HETATM 71 O UNK 0 8.942 2.167 -0.130 0.00 0.00 O+0 HETATM 72 N UNK 0 6.842 1.369 -0.241 0.00 0.00 N+0 HETATM 73 C UNK 0 1.692 1.631 -0.502 0.00 0.00 C+0 HETATM 74 O UNK 0 1.953 1.916 0.772 0.00 0.00 O+0 HETATM 75 N UNK 0 1.110 2.713 -1.154 0.00 0.00 N+0 HETATM 76 C UNK 0 0.307 2.995 -2.244 0.00 0.00 C+0 HETATM 77 C UNK 0 0.867 4.197 -3.036 0.00 0.00 C+0 HETATM 78 C UNK 0 2.200 4.007 -3.608 0.00 0.00 C+0 HETATM 79 C UNK 0 3.380 3.786 -2.752 0.00 0.00 C+0 HETATM 80 C UNK 0 2.500 5.271 -4.439 0.00 0.00 C+0 HETATM 81 C UNK 0 -1.115 2.856 -2.479 0.00 0.00 C+0 HETATM 82 O UNK 0 -1.338 1.916 -3.377 0.00 0.00 O+0 HETATM 83 N UNK 0 -2.252 3.529 -1.951 0.00 0.00 N+0 HETATM 84 C UNK 0 -3.444 3.238 -1.244 0.00 0.00 C+0 HETATM 85 C UNK 0 -3.613 3.181 0.185 0.00 0.00 C+0 HETATM 86 O UNK 0 -3.503 1.981 0.715 0.00 0.00 O+0 HETATM 87 N UNK 0 -3.886 4.159 1.157 0.00 0.00 N+0 HETATM 88 C UNK 0 -3.272 5.417 1.356 0.00 0.00 C+0 HETATM 89 C UNK 0 -4.293 6.523 1.042 0.00 0.00 C+0 HETATM 90 C UNK 0 -3.668 7.857 1.216 0.00 0.00 C+0 HETATM 91 C UNK 0 -5.583 6.286 1.740 0.00 0.00 C+0 HETATM 92 C UNK 0 -6.520 7.462 1.396 0.00 0.00 C+0 HETATM 93 C UNK 0 -2.826 5.516 2.759 0.00 0.00 C+0 HETATM 94 O UNK 0 -3.373 6.356 3.517 0.00 0.00 O+0 HETATM 95 N UNK 0 -1.792 4.689 3.312 0.00 0.00 N+0 HETATM 96 C UNK 0 -0.624 4.280 2.622 0.00 0.00 C+0 HETATM 97 C UNK 0 0.685 4.649 3.148 0.00 0.00 C+0 HETATM 98 C UNK 0 0.985 6.103 3.239 0.00 0.00 C+0 HETATM 99 C UNK 0 1.042 6.704 1.870 0.00 0.00 C+0 HETATM 100 O UNK 0 0.916 6.147 0.792 0.00 0.00 O+0 HETATM 101 O UNK 0 1.275 8.123 1.790 0.00 0.00 O+0 HETATM 102 C UNK 0 -0.720 2.961 1.869 0.00 0.00 C+0 HETATM 103 O UNK 0 -0.855 3.273 0.642 0.00 0.00 O+0 HETATM 104 N UNK 0 -0.681 1.655 2.303 0.00 0.00 N+0 HETATM 105 C UNK 0 -4.334 2.175 -1.933 0.00 0.00 C+0 HETATM 106 C UNK 0 -4.637 2.692 -3.337 0.00 0.00 C+0 HETATM 107 S UNK 0 -5.853 1.790 -1.105 0.00 0.00 S+0 HETATM 108 C UNK 0 -7.146 1.154 -2.263 0.00 0.00 C+0 HETATM 109 C UNK 0 -7.809 -0.140 -1.694 0.00 0.00 C+0 HETATM 110 N UNK 0 -9.262 0.124 -1.596 0.00 0.00 N+0 HETATM 111 C UNK 0 -10.416 -0.628 -1.510 0.00 0.00 C+0 HETATM 112 O UNK 0 -10.847 -0.997 -2.768 0.00 0.00 O+0 HETATM 113 C UNK 0 -7.446 -1.202 -2.652 0.00 0.00 C+0 HETATM 114 O UNK 0 -8.525 -1.721 -3.213 0.00 0.00 O+0 HETATM 115 N UNK 0 -6.284 -1.752 -3.086 0.00 0.00 N+0 HETATM 116 C UNK 0 -5.203 -2.508 -2.353 0.00 0.00 C+0 HETATM 117 C UNK 0 -4.165 -1.488 -2.153 0.00 0.00 C+0 HETATM 118 C UNK 0 -5.789 -3.304 -1.314 0.00 0.00 C+0 HETATM 119 O UNK 0 -6.878 -2.705 -0.890 0.00 0.00 O+0 HETATM 120 N UNK 0 -5.593 -4.535 -0.608 0.00 0.00 N+0 HETATM 121 C UNK 0 -4.360 -4.535 0.355 0.00 0.00 C+0 HETATM 122 C UNK 0 -3.215 -3.863 -0.130 0.00 0.00 C+0 HETATM 123 O UNK 0 -2.844 -4.018 -1.342 0.00 0.00 O+0 HETATM 124 O UNK 0 -2.419 -3.014 0.649 0.00 0.00 O+0 HETATM 125 C UNK 0 -4.598 -4.792 1.769 0.00 0.00 C+0 HETATM 126 S UNK 0 -6.123 -4.631 2.588 0.00 0.00 S+0 HETATM 127 O UNK 0 -6.307 -5.668 3.710 0.00 0.00 O+0 HETATM 128 C UNK 0 -6.405 -2.963 3.264 0.00 0.00 C+0 HETATM 129 C UNK 0 -7.557 -3.148 4.296 0.00 0.00 C+0 HETATM 130 H UNK 0 -13.342 -0.737 1.885 0.00 0.00 H+0 HETATM 131 H UNK 0 -13.239 0.670 0.681 0.00 0.00 H+0 HETATM 132 H UNK 0 -14.809 0.082 1.251 0.00 0.00 H+0 HETATM 133 H UNK 0 -14.818 -1.007 -0.694 0.00 0.00 H+0 HETATM 134 H UNK 0 -13.925 -2.237 0.180 0.00 0.00 H+0 HETATM 135 H UNK 0 -12.891 -1.712 -2.008 0.00 0.00 H+0 HETATM 136 H UNK 0 -13.749 0.951 -1.517 0.00 0.00 H+0 HETATM 137 H UNK 0 -12.807 0.326 -2.884 0.00 0.00 H+0 HETATM 138 H UNK 0 -11.916 1.024 -1.508 0.00 0.00 H+0 HETATM 139 H UNK 0 -11.432 -0.411 0.320 0.00 0.00 H+0 HETATM 140 H UNK 0 -12.042 -2.445 0.886 0.00 0.00 H+0 HETATM 141 H UNK 0 -10.472 -5.230 1.122 0.00 0.00 H+0 HETATM 142 H UNK 0 -10.225 -6.226 -0.749 0.00 0.00 H+0 HETATM 143 H UNK 0 -8.812 -4.165 -1.957 0.00 0.00 H+0 HETATM 144 H UNK 0 -7.715 -5.674 -2.031 0.00 0.00 H+0 HETATM 145 H UNK 0 -9.394 -5.699 -2.578 0.00 0.00 H+0 HETATM 146 H UNK 0 -7.691 -7.143 -0.460 0.00 0.00 H+0 HETATM 147 H UNK 0 -8.006 -6.377 1.173 0.00 0.00 H+0 HETATM 148 H UNK 0 -9.114 -7.562 0.497 0.00 0.00 H+0 HETATM 149 H UNK 0 -8.534 -4.845 1.981 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.363 -2.415 1.291 0.00 0.00 H+0 HETATM 151 H UNK 0 -7.802 -0.204 2.334 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.264 -0.480 0.972 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.519 -1.892 1.995 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.649 0.257 3.696 0.00 0.00 H+0 HETATM 155 H UNK 0 0.100 -0.240 2.036 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.154 -0.235 0.011 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.809 0.846 -0.269 0.00 0.00 H+0 HETATM 158 H UNK 0 1.948 -1.681 -1.501 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.480 -0.474 -2.714 0.00 0.00 H+0 HETATM 160 H UNK 0 0.689 -1.620 -3.355 0.00 0.00 H+0 HETATM 161 H UNK 0 1.071 0.084 -3.450 0.00 0.00 H+0 HETATM 162 H UNK 0 2.288 -0.157 0.281 0.00 0.00 H+0 HETATM 163 H UNK 0 3.682 -0.449 -2.127 0.00 0.00 H+0 HETATM 164 H UNK 0 6.119 -0.610 -0.641 0.00 0.00 H+0 HETATM 165 H UNK 0 7.128 1.003 -2.667 0.00 0.00 H+0 HETATM 166 H UNK 0 5.392 1.285 -2.894 0.00 0.00 H+0 HETATM 167 H UNK 0 5.243 -2.360 -1.472 0.00 0.00 H+0 HETATM 168 H UNK 0 5.077 -3.213 -3.026 0.00 0.00 H+0 HETATM 169 H UNK 0 7.023 -4.236 -2.503 0.00 0.00 H+0 HETATM 170 H UNK 0 6.580 -3.040 -0.354 0.00 0.00 H+0 HETATM 171 H UNK 0 7.821 -1.983 -0.840 0.00 0.00 H+0 HETATM 172 H UNK 0 8.587 -0.621 -3.758 0.00 0.00 H+0 HETATM 173 H UNK 0 10.993 -1.611 -3.847 0.00 0.00 H+0 HETATM 174 H UNK 0 9.943 0.545 -2.088 0.00 0.00 H+0 HETATM 175 H UNK 0 11.697 0.320 -2.430 0.00 0.00 H+0 HETATM 176 H UNK 0 10.658 1.720 -3.917 0.00 0.00 H+0 HETATM 177 H UNK 0 12.896 -3.017 -1.494 0.00 0.00 H+0 HETATM 178 H UNK 0 13.547 -0.439 -1.244 0.00 0.00 H+0 HETATM 179 H UNK 0 13.879 -1.682 -0.101 0.00 0.00 H+0 HETATM 180 H UNK 0 12.632 -0.334 2.694 0.00 0.00 H+0 HETATM 181 H UNK 0 10.789 -1.409 3.393 0.00 0.00 H+0 HETATM 182 H UNK 0 10.786 -3.800 2.943 0.00 0.00 H+0 HETATM 183 H UNK 0 12.215 -3.135 3.692 0.00 0.00 H+0 HETATM 184 H UNK 0 11.018 -4.984 0.445 0.00 0.00 H+0 HETATM 185 H UNK 0 13.154 -5.798 -0.763 0.00 0.00 H+0 HETATM 186 H UNK 0 15.954 -5.348 -0.450 0.00 0.00 H+0 HETATM 187 H UNK 0 17.590 -4.209 0.980 0.00 0.00 H+0 HETATM 188 H UNK 0 16.892 -2.825 2.888 0.00 0.00 H+0 HETATM 189 H UNK 0 14.418 -2.590 3.315 0.00 0.00 H+0 HETATM 190 H UNK 0 9.444 -0.622 -0.130 0.00 0.00 H+0 HETATM 191 H UNK 0 9.627 1.151 1.804 0.00 0.00 H+0 HETATM 192 H UNK 0 7.434 1.531 2.680 0.00 0.00 H+0 HETATM 193 H UNK 0 5.952 -0.114 3.465 0.00 0.00 H+0 HETATM 194 H UNK 0 6.187 -0.632 1.749 0.00 0.00 H+0 HETATM 195 H UNK 0 7.057 -1.441 3.059 0.00 0.00 H+0 HETATM 196 H UNK 0 9.731 0.679 3.604 0.00 0.00 H+0 HETATM 197 H UNK 0 8.732 -0.594 4.313 0.00 0.00 H+0 HETATM 198 H UNK 0 8.379 1.179 4.663 0.00 0.00 H+0 HETATM 199 H UNK 0 6.368 2.371 -0.242 0.00 0.00 H+0 HETATM 200 H UNK 0 1.401 3.675 -0.623 0.00 0.00 H+0 HETATM 201 H UNK 0 0.799 2.151 -2.996 0.00 0.00 H+0 HETATM 202 H UNK 0 0.963 4.993 -2.232 0.00 0.00 H+0 HETATM 203 H UNK 0 0.099 4.572 -3.738 0.00 0.00 H+0 HETATM 204 H UNK 0 2.160 3.166 -4.410 0.00 0.00 H+0 HETATM 205 H UNK 0 3.309 3.135 -1.887 0.00 0.00 H+0 HETATM 206 H UNK 0 4.266 3.394 -3.354 0.00 0.00 H+0 HETATM 207 H UNK 0 3.754 4.779 -2.333 0.00 0.00 H+0 HETATM 208 H UNK 0 3.179 4.964 -5.251 0.00 0.00 H+0 HETATM 209 H UNK 0 1.519 5.614 -4.840 0.00 0.00 H+0 HETATM 210 H UNK 0 2.972 6.000 -3.746 0.00 0.00 H+0 HETATM 211 H UNK 0 -2.261 4.614 -2.234 0.00 0.00 H+0 HETATM 212 H UNK 0 -4.140 4.183 -1.502 0.00 0.00 H+0 HETATM 213 H UNK 0 -4.682 3.935 1.889 0.00 0.00 H+0 HETATM 214 H UNK 0 -2.406 5.637 0.726 0.00 0.00 H+0 HETATM 215 H UNK 0 -4.493 6.386 -0.065 0.00 0.00 H+0 HETATM 216 H UNK 0 -2.543 7.816 1.404 0.00 0.00 H+0 HETATM 217 H UNK 0 -3.752 8.515 0.306 0.00 0.00 H+0 HETATM 218 H UNK 0 -4.095 8.457 2.039 0.00 0.00 H+0 HETATM 219 H UNK 0 -6.099 5.400 1.276 0.00 0.00 H+0 HETATM 220 H UNK 0 -5.545 6.190 2.831 0.00 0.00 H+0 HETATM 221 H UNK 0 -7.541 7.130 1.158 0.00 0.00 H+0 HETATM 222 H UNK 0 -6.131 8.059 0.549 0.00 0.00 H+0 HETATM 223 H UNK 0 -6.593 8.103 2.301 0.00 0.00 H+0 HETATM 224 H UNK 0 -1.908 4.364 4.324 0.00 0.00 H+0 HETATM 225 H UNK 0 -0.688 5.024 1.654 0.00 0.00 H+0 HETATM 226 H UNK 0 0.938 4.166 4.132 0.00 0.00 H+0 HETATM 227 H UNK 0 1.484 4.251 2.414 0.00 0.00 H+0 HETATM 228 H UNK 0 1.991 6.268 3.716 0.00 0.00 H+0 HETATM 229 H UNK 0 0.236 6.685 3.822 0.00 0.00 H+0 HETATM 230 H UNK 0 0.453 8.687 1.945 0.00 0.00 H+0 HETATM 231 H UNK 0 -0.360 1.444 3.374 0.00 0.00 H+0 HETATM 232 H UNK 0 -3.631 1.312 -2.073 0.00 0.00 H+0 HETATM 233 H UNK 0 -4.268 1.942 -4.077 0.00 0.00 H+0 HETATM 234 H UNK 0 -5.745 2.789 -3.415 0.00 0.00 H+0 HETATM 235 H UNK 0 -4.216 3.707 -3.531 0.00 0.00 H+0 HETATM 236 H UNK 0 -7.898 1.954 -2.287 0.00 0.00 H+0 HETATM 237 H UNK 0 -6.752 1.013 -3.267 0.00 0.00 H+0 HETATM 238 H UNK 0 -7.371 -0.209 -0.705 0.00 0.00 H+0 HETATM 239 H UNK 0 -9.386 1.235 -1.581 0.00 0.00 H+0 HETATM 240 H UNK 0 -6.021 -1.667 -4.118 0.00 0.00 H+0 HETATM 241 H UNK 0 -4.785 -3.235 -3.138 0.00 0.00 H+0 HETATM 242 H UNK 0 -4.050 -1.123 -1.156 0.00 0.00 H+0 HETATM 243 H UNK 0 -4.505 -0.589 -2.767 0.00 0.00 H+0 HETATM 244 H UNK 0 -3.201 -1.744 -2.678 0.00 0.00 H+0 HETATM 245 H UNK 0 -6.094 -5.349 -0.603 0.00 0.00 H+0 HETATM 246 H UNK 0 -4.021 -5.704 0.025 0.00 0.00 H+0 HETATM 247 H UNK 0 -2.129 -3.308 1.568 0.00 0.00 H+0 HETATM 248 H UNK 0 -4.124 -5.831 2.092 0.00 0.00 H+0 HETATM 249 H UNK 0 -3.832 -4.111 2.329 0.00 0.00 H+0 HETATM 250 H UNK 0 -5.604 -2.533 3.784 0.00 0.00 H+0 HETATM 251 H UNK 0 -8.484 -3.384 3.800 0.00 0.00 H+0 HETATM 252 H UNK 0 -7.688 -2.171 4.816 0.00 0.00 H+0 HETATM 253 H UNK 0 -7.312 -3.910 5.035 0.00 0.00 H+0 CONECT 1 2 130 131 132 CONECT 2 1 3 133 134 CONECT 3 2 4 5 135 CONECT 4 3 136 137 138 CONECT 5 3 6 111 139 CONECT 6 5 7 140 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 13 141 CONECT 10 9 11 12 142 CONECT 11 10 143 144 145 CONECT 12 10 146 147 148 CONECT 13 9 14 149 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 128 150 CONECT 17 16 18 151 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 152 153 CONECT 21 20 22 154 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 104 155 CONECT 25 24 26 156 157 CONECT 26 25 27 CONECT 27 26 28 29 158 CONECT 28 27 159 160 161 CONECT 29 27 30 73 162 CONECT 30 29 31 163 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 72 164 CONECT 34 33 35 165 166 CONECT 35 34 36 CONECT 36 35 37 167 168 CONECT 37 36 38 39 169 CONECT 38 37 170 171 CONECT 39 37 40 41 CONECT 40 39 CONECT 41 39 42 172 CONECT 42 41 43 45 173 CONECT 43 42 44 174 175 CONECT 44 43 176 CONECT 45 42 46 47 CONECT 46 45 CONECT 47 45 48 177 CONECT 48 47 49 178 179 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 180 CONECT 52 51 53 63 181 CONECT 53 52 54 182 183 CONECT 54 53 55 62 CONECT 55 54 56 184 CONECT 56 55 57 185 CONECT 57 56 58 62 CONECT 58 57 59 186 CONECT 59 58 60 187 CONECT 60 59 61 188 CONECT 61 60 62 189 CONECT 62 61 54 57 CONECT 63 52 64 65 CONECT 64 63 CONECT 65 63 66 190 CONECT 66 65 67 70 191 CONECT 67 66 68 69 192 CONECT 68 67 193 194 195 CONECT 69 67 196 197 198 CONECT 70 66 71 72 CONECT 71 70 CONECT 72 70 33 199 CONECT 73 29 74 75 CONECT 74 73 CONECT 75 73 76 200 CONECT 76 75 77 81 201 CONECT 77 76 78 202 203 CONECT 78 77 79 80 204 CONECT 79 78 205 206 207 CONECT 80 78 208 209 210 CONECT 81 76 82 83 CONECT 82 81 CONECT 83 81 84 211 CONECT 84 83 85 105 212 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 85 88 213 CONECT 88 87 89 93 214 CONECT 89 88 90 91 215 CONECT 90 89 216 217 218 CONECT 91 89 92 219 220 CONECT 92 91 221 222 223 CONECT 93 88 94 95 CONECT 94 93 CONECT 95 93 96 224 CONECT 96 95 97 102 225 CONECT 97 96 98 226 227 CONECT 98 97 99 228 229 CONECT 99 98 100 101 CONECT 100 99 CONECT 101 99 230 CONECT 102 96 103 104 CONECT 103 102 CONECT 104 102 24 231 CONECT 105 84 106 107 232 CONECT 106 105 233 234 235 CONECT 107 105 108 CONECT 108 107 109 236 237 CONECT 109 108 110 113 238 CONECT 110 109 111 239 CONECT 111 110 112 5 CONECT 112 111 CONECT 113 109 114 115 CONECT 114 113 CONECT 115 113 116 240 CONECT 116 115 117 118 241 CONECT 117 116 242 243 244 CONECT 118 116 119 120 CONECT 119 118 CONECT 120 118 121 245 CONECT 121 120 122 125 246 CONECT 122 121 123 124 CONECT 123 122 CONECT 124 122 247 CONECT 125 121 126 248 249 CONECT 126 125 127 128 CONECT 127 126 CONECT 128 126 129 16 250 CONECT 129 128 251 252 253 CONECT 130 1 CONECT 131 1 CONECT 132 1 CONECT 133 2 CONECT 134 2 CONECT 135 3 CONECT 136 4 CONECT 137 4 CONECT 138 4 CONECT 139 5 CONECT 140 6 CONECT 141 9 CONECT 142 10 CONECT 143 11 CONECT 144 11 CONECT 145 11 CONECT 146 12 CONECT 147 12 CONECT 148 12 CONECT 149 13 CONECT 150 16 CONECT 151 17 CONECT 152 20 CONECT 153 20 CONECT 154 21 CONECT 155 24 CONECT 156 25 CONECT 157 25 CONECT 158 27 CONECT 159 28 CONECT 160 28 CONECT 161 28 CONECT 162 29 CONECT 163 30 CONECT 164 33 CONECT 165 34 CONECT 166 34 CONECT 167 36 CONECT 168 36 CONECT 169 37 CONECT 170 38 CONECT 171 38 CONECT 172 41 CONECT 173 42 CONECT 174 43 CONECT 175 43 CONECT 176 44 CONECT 177 47 CONECT 178 48 CONECT 179 48 CONECT 180 51 CONECT 181 52 CONECT 182 53 CONECT 183 53 CONECT 184 55 CONECT 185 56 CONECT 186 58 CONECT 187 59 CONECT 188 60 CONECT 189 61 CONECT 190 65 CONECT 191 66 CONECT 192 67 CONECT 193 68 CONECT 194 68 CONECT 195 68 CONECT 196 69 CONECT 197 69 CONECT 198 69 CONECT 199 72 CONECT 200 75 CONECT 201 76 CONECT 202 77 CONECT 203 77 CONECT 204 78 CONECT 205 79 CONECT 206 79 CONECT 207 79 CONECT 208 80 CONECT 209 80 CONECT 210 80 CONECT 211 83 CONECT 212 84 CONECT 213 87 CONECT 214 88 CONECT 215 89 CONECT 216 90 CONECT 217 90 CONECT 218 90 CONECT 219 91 CONECT 220 91 CONECT 221 92 CONECT 222 92 CONECT 223 92 CONECT 224 95 CONECT 225 96 CONECT 226 97 CONECT 227 97 CONECT 228 98 CONECT 229 98 CONECT 230 101 CONECT 231 104 CONECT 232 105 CONECT 233 106 CONECT 234 106 CONECT 235 106 CONECT 236 108 CONECT 237 108 CONECT 238 109 CONECT 239 110 CONECT 240 115 CONECT 241 116 CONECT 242 117 CONECT 243 117 CONECT 244 117 CONECT 245 120 CONECT 246 121 CONECT 247 124 CONECT 248 125 CONECT 249 125 CONECT 250 128 CONECT 251 129 CONECT 252 129 CONECT 253 129 MASTER 0 0 0 0 0 0 0 0 253 0 516 0 END SMILES for NP0010486 (Actagardine, oxidised form)[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]3([H])N([H])C(=O)[C@]([H])(N([H])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])[H])C([H])([H])SC3([H])[H])C([H])([H])O[H])C([H])([H])C3=C([H])N([H])C4=C([H])C([H])=C([H])C([H])=C34)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(SC([H])([H])[C@@]([H])(N([H])C1=O)C(=O)N([H])C([H])([H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)O[H])C([H])([H])[S@@](=O)[C@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])S[C@@]2([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])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0010486 (Actagardine, oxidised form)InChI=1S/C81H124N20O24S4/c1-15-37(9)60-76(118)88-47(21-22-57(105)106)69(111)91-52-31-127-40(12)62(101-73(115)51-30-126-29-45(82)66(108)90-50(28-102)67(109)84-26-55(103)87-49(71(113)96-58(35(5)6)74(116)92-51)24-43-25-83-46-20-18-17-19-44(43)46)78(120)89-48(23-34(3)4)70(112)100-63(79(121)99-60)41(13)128-32-53-72(114)86-39(11)65(107)94-54(81(123)124)33-129(125)42(14)64(95-56(104)27-85-68(52)110)80(122)97-59(36(7)8)75(117)98-61(38(10)16-2)77(119)93-53/h17-20,25,34-42,45,47-54,58-64,83,102H,15-16,21-24,26-33,82H2,1-14H3,(H,84,109)(H,85,110)(H,86,114)(H,87,103)(H,88,118)(H,89,120)(H,90,108)(H,91,111)(H,92,116)(H,93,119)(H,94,107)(H,95,104)(H,96,113)(H,97,122)(H,98,117)(H,99,121)(H,100,112)(H,101,115)(H,105,106)(H,123,124)/t37-,38-,39+,40+,41+,42-,45+,47+,48-,49-,50+,51-,52-,53-,54-,58-,59-,60+,61-,62-,63+,64+,129-/m1/s1 3D Structure for NP0010486 (Actagardine, oxidised form) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C81H124N20O24S4 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1890.2400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1888.79802 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,4S,12S,21R,22R,23R,28S,33R,44S)-11-[(3S,6R,9R,15S,18R)-18-amino-15-(hydroxymethyl)-9-[(1H-indol-3-yl)methyl]-5,8,11,14,17-pentaoxo-6-(propan-2-yl)-1-thia-4,7,10,13,16-pentaazacyclononadecane-3-amido]-33,44-bis[(2R)-butan-2-yl]-41-(2-carboxyethyl)-4,12,22,28-tetramethyl-8-(2-methylpropyl)-7,10,16,19,23,27,30,32,35,38,40,43,46-tridecaoxo-36-(propan-2-yl)-3,13,23lambda4-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecaazatricyclo[19.9.8.8^{5,15}]hexatetracontane-25-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,4S,12S,21R,22R,23R,28S,33R,44S)-11-[(3S,6R,9R,15S,18R)-18-amino-15-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-6-isopropyl-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacyclononadecane-3-amido]-33,44-bis[(2R)-butan-2-yl]-41-(2-carboxyethyl)-36-isopropyl-4,12,22,28-tetramethyl-8-(2-methylpropyl)-7,10,16,19,23,27,30,32,35,38,40,43,46-tridecaoxo-3,13,23lambda4-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecaazatricyclo[19.9.8.8^{5,15}]hexatetracontane-25-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C1NC(=O)C2NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C3CSCC(N)C(=O)NC(CO)C(=O)NCC(=O)NC(CC4=CNC5=CC=CC=C45)C(=O)NC(C(C)C)C(=O)N3)C(C)SCC(NC(=O)C(CCC(O)=O)NC1=O)C(=O)NCC(=O)NC1C(C)S(=O)CC(NC(=O)C(C)NC(=O)C(CSC2C)NC(=O)C(NC(=O)C(NC1=O)C(C)C)C(C)CC)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C81H124N20O24S4/c1-15-37(9)60-76(118)88-47(21-22-57(105)106)69(111)91-52-31-127-40(12)62(101-73(115)51-30-126-29-45(82)66(108)90-50(28-102)67(109)84-26-55(103)87-49(71(113)96-58(35(5)6)74(116)92-51)24-43-25-83-46-20-18-17-19-44(43)46)78(120)89-48(23-34(3)4)70(112)100-63(79(121)99-60)41(13)128-32-53-72(114)86-39(11)65(107)94-54(81(123)124)33-129(125)42(14)64(95-56(104)27-85-68(52)110)80(122)97-59(36(7)8)75(117)98-61(38(10)16-2)77(119)93-53/h17-20,25,34-42,45,47-54,58-64,83,102H,15-16,21-24,26-33,82H2,1-14H3,(H,84,109)(H,85,110)(H,86,114)(H,87,103)(H,88,118)(H,89,120)(H,90,108)(H,91,111)(H,92,116)(H,93,119)(H,94,107)(H,95,104)(H,96,113)(H,97,122)(H,98,117)(H,99,121)(H,100,112)(H,101,115)(H,105,106)(H,123,124) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LOHAAMWDKJNSML-UHFFFAOYSA-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 polypeptides. These are peptides containing ten or more amino acid residues. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | NPA001880 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443905 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139583620 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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