Showing NP-Card for Cyclosporin A (NP0023609)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:40:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:42:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023609 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cyclosporin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cyclosporin A , also known as ciclosporin or gengraf, belongs to the class of organic compounds known as cyclosporins. These are cyclic depsipeptides containing the cyclosporin backbone. In humans, cyclosporin a is involved in the t cell receptor signaling pathway. Cyclosporin A is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Cyclosporin A is found in Trichoderma polysporum. It was first documented in 1976 (PMID: 950308). Based on a literature review a significant number of articles have been published on Cyclosporin A (PMID: 11058832) (PMID: 11069928) (PMID: 11079273) (PMID: 11080188). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023609 (Cyclosporin A)
Mrv1652307042108193D
196196 0 0 0 0 999 V2000
-8.1076 -6.3672 0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0548 -7.0683 -1.6782 C 0 0 1 0 0 0 0 0 0 0 0 0
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32125 1 0 0 0 0
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85195 1 0 0 0 0
85196 1 0 0 0 0
M END
3D MOL for NP0023609 (Cyclosporin A)
RDKit 3D
196196 0 0 0 0 0 0 0 0999 V2000
-8.1076 -6.3672 0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6678 -6.6599 1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7356 -5.8341 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.1567 3.0613 0.1061 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.9312 3.3304 2.6859 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.0001 4.4892 1.3343 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3376 3.2707 0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4221 4.8460 2.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2734 5.0519 3.5824 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.0581 5.5731 2.0672 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.8745 5.4278 1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6637 5.3417 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2689 3.5824 0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3593 2.3851 1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6741 4.6605 3.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5705 5.7862 1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7321 -0.8458 -2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
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5 7 1 0
7 8 1 0
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10 12 1 0
12 13 1 0
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13 16 1 0
16 17 2 0
16 18 1 0
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18 20 1 0
20 21 1 0
21 22 2 0
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23 25 1 0
25 26 1 0
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25 30 1 0
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32 33 1 0
33 34 1 0
34 35 1 0
34 36 1 0
33 37 1 0
37 38 2 0
37 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
43 45 1 0
41 46 1 0
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46 48 1 0
48 49 1 0
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51 53 1 0
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54 55 1 0
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5 93 1 1
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28119 1 0
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29122 1 0
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32125 1 0
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35128 1 0
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40134 1 0
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44141 1 0
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50149 1 0
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55154 1 0
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60160 1 1
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62163 1 1
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80188 1 0
80189 1 0
80190 1 0
81191 1 0
81192 1 0
81193 1 0
85194 1 0
85195 1 0
85196 1 0
M END
3D SDF for NP0023609 (Cyclosporin A)
Mrv1652307042108193D
196196 0 0 0 0 999 V2000
-8.1076 -6.3672 0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6678 -6.6599 1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7356 -5.8341 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2939 -6.0415 0.9738 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6014 -4.9433 1.6996 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1520 -5.3881 1.8882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6838 -3.5808 1.1001 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9614 -2.7802 2.0733 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9072 -3.3357 -0.1488 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1361 -4.2219 -1.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3194 -4.3660 -1.7024 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1638 -4.9349 -2.0248 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9585 -5.5572 -1.5665 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0548 -7.0683 -1.6782 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1918 -7.7624 -1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1542 -5.1271 -2.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1425 -5.1550 -3.7198 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4376 -4.7154 -2.0740 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5647 -5.1779 -2.8951 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7604 -3.8703 -0.9399 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5581 -4.5712 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4917 -5.8559 0.0168 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3419 -3.9963 1.1151 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1138 -4.5280 2.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3075 -2.9680 0.9716 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6341 -3.1651 1.6165 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4562 -4.3288 1.1688 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7965 -4.2971 1.9571 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8975 -5.6848 1.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6055 -2.6729 -0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7955 -3.7457 -1.1559 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6909 -1.4418 -1.1052 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5363 -0.3236 -0.8118 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7692 -0.4345 -1.7228 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3748 -0.4300 -3.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6228 -1.6137 -1.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8997 0.9618 -1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9400 0.9244 -2.0542 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3228 2.2322 -0.6651 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2254 3.3570 -1.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7868 2.3020 0.6617 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2964 2.1089 0.8233 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1567 3.0613 0.1061 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9484 4.4854 0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6110 2.7297 0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3310 3.3999 1.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9312 3.3304 2.6859 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4480 4.4373 1.3926 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0001 4.4892 1.3343 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3376 3.2707 0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4221 4.8460 2.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2734 5.0519 3.5824 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0741 4.9722 2.9863 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0581 5.5731 2.0672 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3092 6.8887 2.7203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1034 4.6917 2.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8016 3.4408 2.2914 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4545 4.9047 1.7834 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3957 4.3299 2.7671 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0429 5.6553 0.6440 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0326 5.8237 -0.4013 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3338 6.5756 -1.6542 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3989 6.0911 -2.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0300 6.7636 -2.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4304 5.4049 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1354 6.5289 0.2545 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2961 4.3101 0.2276 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6517 4.4956 0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1853 3.0410 -0.4290 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3323 2.9837 -1.9120 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5966 3.3888 -2.5384 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4255 3.2249 -4.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2272 4.6773 -2.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0961 2.1503 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9232 2.6065 -0.2057 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1383 0.9353 0.7675 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4217 0.8871 2.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7538 -0.3285 0.4129 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1958 -0.2471 -0.0008 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6066 -1.6942 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0561 0.1304 1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9454 -1.0154 -0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3339 -0.6457 -1.8009 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9047 -1.9282 -0.5852 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5846 -1.4810 -1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2392 -6.5166 -0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3379 -5.3051 1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7836 -7.0783 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4028 -7.5385 1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0700 -4.9753 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2214 -6.9470 1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7415 -6.3709 0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0428 -4.8748 2.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4840 -4.5277 1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9130 -6.1741 1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0983 -5.9218 2.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7255 -3.2730 1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4834 -2.9113 2.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8380 -3.5778 0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3465 -5.0347 -3.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6343 -5.2985 -0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9567 -7.3873 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1728 -7.3758 -2.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3458 -7.5545 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1093 -8.8538 -1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0426 -7.3294 -1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2560 -5.7483 -3.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1865 -5.8075 -2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1529 -4.3165 -3.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2079 -2.9126 -1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7866 -3.5487 -0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2071 -4.0424 2.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8705 -5.6059 2.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9382 -4.2735 3.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9174 -1.9840 1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5795 -3.2301 2.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3023 -2.2600 1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7607 -4.2739 0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0904 -3.2236 2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6269 -4.6754 2.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5506 -4.8943 1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6741 -5.7918 2.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6754 -6.4654 1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0117 -5.9719 0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0484 -1.2944 -1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7955 -0.3600 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4300 0.4760 -1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7723 -1.3457 -3.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8512 0.5020 -3.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2959 -0.5006 -3.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8112 -1.6963 -0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6592 -1.5024 -1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1811 -2.5878 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0302 4.3213 -1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4308 3.1200 -2.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1448 3.5185 -2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3928 1.3723 1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4952 2.2807 1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6246 1.0767 0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1444 2.9487 -1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0506 4.6046 1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9400 4.8030 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7248 5.1530 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7640 3.0455 1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2657 3.2462 -0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6939 1.6346 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8745 5.4278 1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6637 5.3417 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7397 3.0064 -0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2689 3.5824 0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3593 2.3851 1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6741 4.6605 3.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5705 5.7862 1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2421 6.8032 3.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5046 7.2629 3.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5157 7.6981 1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2548 3.8961 2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6412 5.1004 3.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9141 3.5069 3.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0101 6.7159 1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4346 4.8918 -0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1995 6.4678 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5958 7.6534 -1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0344 5.3582 -3.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7301 6.9807 -3.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3058 5.7427 -2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3044 7.4117 -3.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6425 5.7812 -2.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3198 7.3357 -1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0629 5.4781 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3537 3.7403 0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5251 4.4119 1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1741 2.4623 -0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1958 1.8833 -2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4635 3.4859 -2.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3755 2.5765 -2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4207 3.2538 -4.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8976 2.2736 -4.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7651 4.0483 -4.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6433 5.1167 -3.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1325 4.5336 -1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5231 5.3851 -1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4327 1.3598 1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2956 -0.1374 2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9605 1.4278 2.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7936 -0.9334 1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3996 0.2829 -0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8033 -2.2494 -0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8081 -2.1805 0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5646 -1.7092 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4073 0.7856 1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3349 -0.7247 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9589 0.6943 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9974 -2.3490 -1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9705 -1.0102 -0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7321 -0.8458 -2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
13 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
25 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
33 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
41 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
60 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
69 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 1 0 0 0 0
78 82 1 0 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
84 9 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
2 89 1 0 0 0 0
3 90 1 0 0 0 0
4 91 1 0 0 0 0
4 92 1 0 0 0 0
5 93 1 1 0 0 0
6 94 1 0 0 0 0
6 95 1 0 0 0 0
6 96 1 0 0 0 0
7 97 1 6 0 0 0
8 98 1 0 0 0 0
9 99 1 1 0 0 0
12100 1 0 0 0 0
13101 1 1 0 0 0
14102 1 0 0 0 0
14103 1 0 0 0 0
15104 1 0 0 0 0
15105 1 0 0 0 0
15106 1 0 0 0 0
19107 1 0 0 0 0
19108 1 0 0 0 0
19109 1 0 0 0 0
20110 1 0 0 0 0
20111 1 0 0 0 0
24112 1 0 0 0 0
24113 1 0 0 0 0
24114 1 0 0 0 0
25115 1 1 0 0 0
26116 1 0 0 0 0
26117 1 0 0 0 0
27118 1 6 0 0 0
28119 1 0 0 0 0
28120 1 0 0 0 0
28121 1 0 0 0 0
29122 1 0 0 0 0
29123 1 0 0 0 0
29124 1 0 0 0 0
32125 1 0 0 0 0
33126 1 1 0 0 0
34127 1 6 0 0 0
35128 1 0 0 0 0
35129 1 0 0 0 0
35130 1 0 0 0 0
36131 1 0 0 0 0
36132 1 0 0 0 0
36133 1 0 0 0 0
40134 1 0 0 0 0
40135 1 0 0 0 0
40136 1 0 0 0 0
41137 1 1 0 0 0
42138 1 0 0 0 0
42139 1 0 0 0 0
43140 1 6 0 0 0
44141 1 0 0 0 0
44142 1 0 0 0 0
44143 1 0 0 0 0
45144 1 0 0 0 0
45145 1 0 0 0 0
45146 1 0 0 0 0
48147 1 0 0 0 0
49148 1 6 0 0 0
50149 1 0 0 0 0
50150 1 0 0 0 0
50151 1 0 0 0 0
53152 1 0 0 0 0
54153 1 6 0 0 0
55154 1 0 0 0 0
55155 1 0 0 0 0
55156 1 0 0 0 0
59157 1 0 0 0 0
59158 1 0 0 0 0
59159 1 0 0 0 0
60160 1 1 0 0 0
61161 1 0 0 0 0
61162 1 0 0 0 0
62163 1 1 0 0 0
63164 1 0 0 0 0
63165 1 0 0 0 0
63166 1 0 0 0 0
64167 1 0 0 0 0
64168 1 0 0 0 0
64169 1 0 0 0 0
68170 1 0 0 0 0
68171 1 0 0 0 0
68172 1 0 0 0 0
69173 1 1 0 0 0
70174 1 0 0 0 0
70175 1 0 0 0 0
71176 1 1 0 0 0
72177 1 0 0 0 0
72178 1 0 0 0 0
72179 1 0 0 0 0
73180 1 0 0 0 0
73181 1 0 0 0 0
73182 1 0 0 0 0
77183 1 0 0 0 0
77184 1 0 0 0 0
77185 1 0 0 0 0
78186 1 1 0 0 0
79187 1 6 0 0 0
80188 1 0 0 0 0
80189 1 0 0 0 0
80190 1 0 0 0 0
81191 1 0 0 0 0
81192 1 0 0 0 0
81193 1 0 0 0 0
85194 1 0 0 0 0
85195 1 0 0 0 0
85196 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023609
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])C([H])([H])[H])[C@]1([H])N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)C([H])([H])N(C(=O)[C@@]([H])(N([H])C1=O)C([H])([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])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[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])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
> <INCHI_KEY>
PMATZTZNYRCHOR-CGLBZJNRSA-N
> <FORMULA>
C62H111N11O12
> <MOLECULAR_WEIGHT>
1202.635
> <EXACT_MASS>
1201.841368058
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
196
> <JCHEM_AVERAGE_POLARIZABILITY>
135.0289474422694
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,6S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone
> <ALOGPS_LOGP>
4.12
> <JCHEM_LOGP>
3.638157327333332
> <ALOGPS_LOGS>
-5.10
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.234112317341312
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.825701333808036
> <JCHEM_PKA_STRONGEST_BASIC>
-2.3937129676327564
> <JCHEM_POLAR_SURFACE_AREA>
278.8
> <JCHEM_REFRACTIVITY>
327.1417000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.52e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023609 (Cyclosporin A)
RDKit 3D
196196 0 0 0 0 0 0 0 0999 V2000
-8.1076 -6.3672 0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6678 -6.6599 1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7356 -5.8341 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2939 -6.0415 0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6014 -4.9433 1.6996 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1520 -5.3881 1.8882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6838 -3.5808 1.1001 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9614 -2.7802 2.0733 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9072 -3.3357 -0.1488 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1361 -4.2219 -1.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3194 -4.3660 -1.7024 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1638 -4.9349 -2.0248 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9585 -5.5572 -1.5665 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0548 -7.0683 -1.6782 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0023609 (Cyclosporin A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -8.108 -6.367 0.903 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.668 -6.660 1.190 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.736 -5.834 0.740 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.294 -6.042 0.974 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.601 -4.943 1.700 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.152 -5.388 1.888 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.684 -3.581 1.100 0.00 0.00 C+0 HETATM 8 O UNK 0 -2.961 -2.780 2.073 0.00 0.00 O+0 HETATM 9 C UNK 0 -2.907 -3.336 -0.149 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.136 -4.222 -1.303 0.00 0.00 C+0 HETATM 11 O UNK 0 -4.319 -4.366 -1.702 0.00 0.00 O+0 HETATM 12 N UNK 0 -2.164 -4.935 -2.025 0.00 0.00 N+0 HETATM 13 C UNK 0 -0.959 -5.557 -1.567 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.055 -7.068 -1.678 0.00 0.00 C+0 HETATM 15 C UNK 0 0.192 -7.762 -1.202 0.00 0.00 C+0 HETATM 16 C UNK 0 0.154 -5.127 -2.475 0.00 0.00 C+0 HETATM 17 O UNK 0 -0.143 -5.155 -3.720 0.00 0.00 O+0 HETATM 18 N UNK 0 1.438 -4.715 -2.074 0.00 0.00 N+0 HETATM 19 C UNK 0 2.565 -5.178 -2.895 0.00 0.00 C+0 HETATM 20 C UNK 0 1.760 -3.870 -0.940 0.00 0.00 C+0 HETATM 21 C UNK 0 2.558 -4.571 0.098 0.00 0.00 C+0 HETATM 22 O UNK 0 2.492 -5.856 0.017 0.00 0.00 O+0 HETATM 23 N UNK 0 3.342 -3.996 1.115 0.00 0.00 N+0 HETATM 24 C UNK 0 3.114 -4.528 2.475 0.00 0.00 C+0 HETATM 25 C UNK 0 4.308 -2.968 0.972 0.00 0.00 C+0 HETATM 26 C UNK 0 5.634 -3.165 1.617 0.00 0.00 C+0 HETATM 27 C UNK 0 6.456 -4.329 1.169 0.00 0.00 C+0 HETATM 28 C UNK 0 7.797 -4.297 1.957 0.00 0.00 C+0 HETATM 29 C UNK 0 5.898 -5.685 1.442 0.00 0.00 C+0 HETATM 30 C UNK 0 4.606 -2.673 -0.476 0.00 0.00 C+0 HETATM 31 O UNK 0 4.795 -3.746 -1.156 0.00 0.00 O+0 HETATM 32 N UNK 0 4.691 -1.442 -1.105 0.00 0.00 N+0 HETATM 33 C UNK 0 5.536 -0.324 -0.812 0.00 0.00 C+0 HETATM 34 C UNK 0 6.769 -0.435 -1.723 0.00 0.00 C+0 HETATM 35 C UNK 0 6.375 -0.430 -3.166 0.00 0.00 C+0 HETATM 36 C UNK 0 7.623 -1.614 -1.423 0.00 0.00 C+0 HETATM 37 C UNK 0 4.900 0.962 -1.203 0.00 0.00 C+0 HETATM 38 O UNK 0 3.940 0.924 -2.054 0.00 0.00 O+0 HETATM 39 N UNK 0 5.323 2.232 -0.665 0.00 0.00 N+0 HETATM 40 C UNK 0 5.225 3.357 -1.582 0.00 0.00 C+0 HETATM 41 C UNK 0 5.787 2.302 0.662 0.00 0.00 C+0 HETATM 42 C UNK 0 7.296 2.109 0.823 0.00 0.00 C+0 HETATM 43 C UNK 0 8.157 3.061 0.106 0.00 0.00 C+0 HETATM 44 C UNK 0 7.948 4.485 0.532 0.00 0.00 C+0 HETATM 45 C UNK 0 9.611 2.730 0.486 0.00 0.00 C+0 HETATM 46 C UNK 0 5.331 3.400 1.531 0.00 0.00 C+0 HETATM 47 O UNK 0 5.931 3.330 2.686 0.00 0.00 O+0 HETATM 48 N UNK 0 4.448 4.437 1.393 0.00 0.00 N+0 HETATM 49 C UNK 0 3.000 4.489 1.334 0.00 0.00 C+0 HETATM 50 C UNK 0 2.338 3.271 0.781 0.00 0.00 C+0 HETATM 51 C UNK 0 2.422 4.846 2.663 0.00 0.00 C+0 HETATM 52 O UNK 0 3.273 5.052 3.582 0.00 0.00 O+0 HETATM 53 N UNK 0 1.074 4.972 2.986 0.00 0.00 N+0 HETATM 54 C UNK 0 0.058 5.573 2.067 0.00 0.00 C+0 HETATM 55 C UNK 0 -0.309 6.889 2.720 0.00 0.00 C+0 HETATM 56 C UNK 0 -1.103 4.692 2.032 0.00 0.00 C+0 HETATM 57 O UNK 0 -0.802 3.441 2.291 0.00 0.00 O+0 HETATM 58 N UNK 0 -2.454 4.905 1.783 0.00 0.00 N+0 HETATM 59 C UNK 0 -3.396 4.330 2.767 0.00 0.00 C+0 HETATM 60 C UNK 0 -3.043 5.655 0.644 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.033 5.824 -0.401 0.00 0.00 C+0 HETATM 62 C UNK 0 -2.334 6.576 -1.654 0.00 0.00 C+0 HETATM 63 C UNK 0 -3.399 6.091 -2.547 0.00 0.00 C+0 HETATM 64 C UNK 0 -1.030 6.764 -2.459 0.00 0.00 C+0 HETATM 65 C UNK 0 -4.430 5.405 0.385 0.00 0.00 C+0 HETATM 66 O UNK 0 -5.135 6.529 0.255 0.00 0.00 O+0 HETATM 67 N UNK 0 -5.296 4.310 0.228 0.00 0.00 N+0 HETATM 68 C UNK 0 -6.652 4.496 0.905 0.00 0.00 C+0 HETATM 69 C UNK 0 -5.185 3.041 -0.429 0.00 0.00 C+0 HETATM 70 C UNK 0 -5.332 2.984 -1.912 0.00 0.00 C+0 HETATM 71 C UNK 0 -6.597 3.389 -2.538 0.00 0.00 C+0 HETATM 72 C UNK 0 -6.426 3.225 -4.054 0.00 0.00 C+0 HETATM 73 C UNK 0 -7.227 4.677 -2.217 0.00 0.00 C+0 HETATM 74 C UNK 0 -4.096 2.150 0.070 0.00 0.00 C+0 HETATM 75 O UNK 0 -2.923 2.607 -0.206 0.00 0.00 O+0 HETATM 76 N UNK 0 -4.138 0.935 0.768 0.00 0.00 N+0 HETATM 77 C UNK 0 -3.422 0.887 2.069 0.00 0.00 C+0 HETATM 78 C UNK 0 -4.754 -0.329 0.413 0.00 0.00 C+0 HETATM 79 C UNK 0 -6.196 -0.247 -0.001 0.00 0.00 C+0 HETATM 80 C UNK 0 -6.607 -1.694 -0.324 0.00 0.00 C+0 HETATM 81 C UNK 0 -7.056 0.130 1.186 0.00 0.00 C+0 HETATM 82 C UNK 0 -3.945 -1.015 -0.615 0.00 0.00 C+0 HETATM 83 O UNK 0 -4.334 -0.646 -1.801 0.00 0.00 O+0 HETATM 84 N UNK 0 -2.905 -1.928 -0.585 0.00 0.00 N+0 HETATM 85 C UNK 0 -1.585 -1.481 -1.124 0.00 0.00 C+0 HETATM 86 H UNK 0 -8.239 -6.517 -0.209 0.00 0.00 H+0 HETATM 87 H UNK 0 -8.338 -5.305 1.081 0.00 0.00 H+0 HETATM 88 H UNK 0 -8.784 -7.078 1.381 0.00 0.00 H+0 HETATM 89 H UNK 0 -6.403 -7.539 1.756 0.00 0.00 H+0 HETATM 90 H UNK 0 -6.070 -4.975 0.189 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.221 -6.947 1.653 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.741 -6.371 0.063 0.00 0.00 H+0 HETATM 93 H UNK 0 -4.043 -4.875 2.718 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.484 -4.528 1.884 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.913 -6.174 1.155 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.098 -5.922 2.885 0.00 0.00 H+0 HETATM 97 H UNK 0 -4.726 -3.273 1.087 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.483 -2.911 2.895 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.838 -3.578 0.156 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.346 -5.035 -3.071 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.634 -5.298 -0.569 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.957 -7.387 -1.147 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.173 -7.376 -2.758 0.00 0.00 H+0 HETATM 104 H UNK 0 0.346 -7.555 -0.134 0.00 0.00 H+0 HETATM 105 H UNK 0 0.109 -8.854 -1.413 0.00 0.00 H+0 HETATM 106 H UNK 0 1.043 -7.329 -1.763 0.00 0.00 H+0 HETATM 107 H UNK 0 2.256 -5.748 -3.775 0.00 0.00 H+0 HETATM 108 H UNK 0 3.187 -5.808 -2.258 0.00 0.00 H+0 HETATM 109 H UNK 0 3.153 -4.316 -3.271 0.00 0.00 H+0 HETATM 110 H UNK 0 2.208 -2.913 -1.275 0.00 0.00 H+0 HETATM 111 H UNK 0 0.787 -3.549 -0.454 0.00 0.00 H+0 HETATM 112 H UNK 0 2.207 -4.042 2.944 0.00 0.00 H+0 HETATM 113 H UNK 0 2.870 -5.606 2.460 0.00 0.00 H+0 HETATM 114 H UNK 0 3.938 -4.274 3.165 0.00 0.00 H+0 HETATM 115 H UNK 0 3.917 -1.984 1.391 0.00 0.00 H+0 HETATM 116 H UNK 0 5.580 -3.230 2.729 0.00 0.00 H+0 HETATM 117 H UNK 0 6.302 -2.260 1.461 0.00 0.00 H+0 HETATM 118 H UNK 0 6.761 -4.274 0.105 0.00 0.00 H+0 HETATM 119 H UNK 0 8.090 -3.224 2.042 0.00 0.00 H+0 HETATM 120 H UNK 0 7.627 -4.675 2.967 0.00 0.00 H+0 HETATM 121 H UNK 0 8.551 -4.894 1.444 0.00 0.00 H+0 HETATM 122 H UNK 0 5.674 -5.792 2.533 0.00 0.00 H+0 HETATM 123 H UNK 0 6.675 -6.465 1.223 0.00 0.00 H+0 HETATM 124 H UNK 0 5.012 -5.972 0.882 0.00 0.00 H+0 HETATM 125 H UNK 0 4.048 -1.294 -1.955 0.00 0.00 H+0 HETATM 126 H UNK 0 5.795 -0.360 0.243 0.00 0.00 H+0 HETATM 127 H UNK 0 7.430 0.476 -1.594 0.00 0.00 H+0 HETATM 128 H UNK 0 5.772 -1.346 -3.422 0.00 0.00 H+0 HETATM 129 H UNK 0 5.851 0.502 -3.471 0.00 0.00 H+0 HETATM 130 H UNK 0 7.296 -0.501 -3.778 0.00 0.00 H+0 HETATM 131 H UNK 0 7.811 -1.696 -0.320 0.00 0.00 H+0 HETATM 132 H UNK 0 8.659 -1.502 -1.859 0.00 0.00 H+0 HETATM 133 H UNK 0 7.181 -2.588 -1.712 0.00 0.00 H+0 HETATM 134 H UNK 0 5.030 4.321 -1.067 0.00 0.00 H+0 HETATM 135 H UNK 0 4.431 3.120 -2.319 0.00 0.00 H+0 HETATM 136 H UNK 0 6.145 3.519 -2.184 0.00 0.00 H+0 HETATM 137 H UNK 0 5.393 1.372 1.230 0.00 0.00 H+0 HETATM 138 H UNK 0 7.495 2.281 1.938 0.00 0.00 H+0 HETATM 139 H UNK 0 7.625 1.077 0.671 0.00 0.00 H+0 HETATM 140 H UNK 0 8.144 2.949 -1.002 0.00 0.00 H+0 HETATM 141 H UNK 0 8.051 4.605 1.627 0.00 0.00 H+0 HETATM 142 H UNK 0 6.940 4.803 0.242 0.00 0.00 H+0 HETATM 143 H UNK 0 8.725 5.153 0.027 0.00 0.00 H+0 HETATM 144 H UNK 0 9.764 3.046 1.536 0.00 0.00 H+0 HETATM 145 H UNK 0 10.266 3.246 -0.226 0.00 0.00 H+0 HETATM 146 H UNK 0 9.694 1.635 0.401 0.00 0.00 H+0 HETATM 147 H UNK 0 4.875 5.428 1.321 0.00 0.00 H+0 HETATM 148 H UNK 0 2.664 5.342 0.665 0.00 0.00 H+0 HETATM 149 H UNK 0 2.740 3.006 -0.193 0.00 0.00 H+0 HETATM 150 H UNK 0 1.269 3.582 0.562 0.00 0.00 H+0 HETATM 151 H UNK 0 2.359 2.385 1.434 0.00 0.00 H+0 HETATM 152 H UNK 0 0.674 4.660 3.888 0.00 0.00 H+0 HETATM 153 H UNK 0 0.571 5.786 1.127 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.242 6.803 3.329 0.00 0.00 H+0 HETATM 155 H UNK 0 0.505 7.263 3.389 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.516 7.698 1.991 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.255 3.896 2.285 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.641 5.100 3.545 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.914 3.507 3.351 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.010 6.716 1.163 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.435 4.892 -0.613 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.200 6.468 0.067 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.596 7.653 -1.381 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.034 5.358 -3.317 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.730 6.981 -3.177 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.306 5.743 -2.069 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.304 7.412 -3.313 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.643 5.781 -2.785 0.00 0.00 H+0 HETATM 169 H UNK 0 -0.320 7.336 -1.834 0.00 0.00 H+0 HETATM 170 H UNK 0 -7.063 5.478 0.574 0.00 0.00 H+0 HETATM 171 H UNK 0 -7.354 3.740 0.579 0.00 0.00 H+0 HETATM 172 H UNK 0 -6.525 4.412 1.996 0.00 0.00 H+0 HETATM 173 H UNK 0 -6.174 2.462 -0.137 0.00 0.00 H+0 HETATM 174 H UNK 0 -5.196 1.883 -2.200 0.00 0.00 H+0 HETATM 175 H UNK 0 -4.463 3.486 -2.411 0.00 0.00 H+0 HETATM 176 H UNK 0 -7.375 2.576 -2.301 0.00 0.00 H+0 HETATM 177 H UNK 0 -7.421 3.254 -4.540 0.00 0.00 H+0 HETATM 178 H UNK 0 -5.898 2.274 -4.267 0.00 0.00 H+0 HETATM 179 H UNK 0 -5.765 4.048 -4.395 0.00 0.00 H+0 HETATM 180 H UNK 0 -7.643 5.117 -3.189 0.00 0.00 H+0 HETATM 181 H UNK 0 -8.133 4.534 -1.544 0.00 0.00 H+0 HETATM 182 H UNK 0 -6.523 5.385 -1.768 0.00 0.00 H+0 HETATM 183 H UNK 0 -2.433 1.360 1.938 0.00 0.00 H+0 HETATM 184 H UNK 0 -3.296 -0.137 2.454 0.00 0.00 H+0 HETATM 185 H UNK 0 -3.961 1.428 2.865 0.00 0.00 H+0 HETATM 186 H UNK 0 -4.794 -0.933 1.370 0.00 0.00 H+0 HETATM 187 H UNK 0 -6.400 0.283 -0.921 0.00 0.00 H+0 HETATM 188 H UNK 0 -5.803 -2.249 -0.809 0.00 0.00 H+0 HETATM 189 H UNK 0 -6.808 -2.180 0.648 0.00 0.00 H+0 HETATM 190 H UNK 0 -7.565 -1.709 -0.883 0.00 0.00 H+0 HETATM 191 H UNK 0 -6.407 0.786 1.836 0.00 0.00 H+0 HETATM 192 H UNK 0 -7.335 -0.725 1.827 0.00 0.00 H+0 HETATM 193 H UNK 0 -7.959 0.694 0.918 0.00 0.00 H+0 HETATM 194 H UNK 0 -0.997 -2.349 -1.486 0.00 0.00 H+0 HETATM 195 H UNK 0 -0.971 -1.010 -0.337 0.00 0.00 H+0 HETATM 196 H UNK 0 -1.732 -0.846 -2.022 0.00 0.00 H+0 CONECT 1 2 86 87 88 CONECT 2 1 3 89 CONECT 3 2 4 90 CONECT 4 3 5 91 92 CONECT 5 4 6 7 93 CONECT 6 5 94 95 96 CONECT 7 5 8 9 97 CONECT 8 7 98 CONECT 9 7 10 84 99 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 100 CONECT 13 12 14 16 101 CONECT 14 13 15 102 103 CONECT 15 14 104 105 106 CONECT 16 13 17 18 CONECT 17 16 CONECT 18 16 19 20 CONECT 19 18 107 108 109 CONECT 20 18 21 110 111 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 25 CONECT 24 23 112 113 114 CONECT 25 23 26 30 115 CONECT 26 25 27 116 117 CONECT 27 26 28 29 118 CONECT 28 27 119 120 121 CONECT 29 27 122 123 124 CONECT 30 25 31 32 CONECT 31 30 CONECT 32 30 33 125 CONECT 33 32 34 37 126 CONECT 34 33 35 36 127 CONECT 35 34 128 129 130 CONECT 36 34 131 132 133 CONECT 37 33 38 39 CONECT 38 37 CONECT 39 37 40 41 CONECT 40 39 134 135 136 CONECT 41 39 42 46 137 CONECT 42 41 43 138 139 CONECT 43 42 44 45 140 CONECT 44 43 141 142 143 CONECT 45 43 144 145 146 CONECT 46 41 47 48 CONECT 47 46 CONECT 48 46 49 147 CONECT 49 48 50 51 148 CONECT 50 49 149 150 151 CONECT 51 49 52 53 CONECT 52 51 CONECT 53 51 54 152 CONECT 54 53 55 56 153 CONECT 55 54 154 155 156 CONECT 56 54 57 58 CONECT 57 56 CONECT 58 56 59 60 CONECT 59 58 157 158 159 CONECT 60 58 61 65 160 CONECT 61 60 62 161 162 CONECT 62 61 63 64 163 CONECT 63 62 164 165 166 CONECT 64 62 167 168 169 CONECT 65 60 66 67 CONECT 66 65 CONECT 67 65 68 69 CONECT 68 67 170 171 172 CONECT 69 67 70 74 173 CONECT 70 69 71 174 175 CONECT 71 70 72 73 176 CONECT 72 71 177 178 179 CONECT 73 71 180 181 182 CONECT 74 69 75 76 CONECT 75 74 CONECT 76 74 77 78 CONECT 77 76 183 184 185 CONECT 78 76 79 82 186 CONECT 79 78 80 81 187 CONECT 80 79 188 189 190 CONECT 81 79 191 192 193 CONECT 82 78 83 84 CONECT 83 82 CONECT 84 82 85 9 CONECT 85 84 194 195 196 CONECT 86 1 CONECT 87 1 CONECT 88 1 CONECT 89 2 CONECT 90 3 CONECT 91 4 CONECT 92 4 CONECT 93 5 CONECT 94 6 CONECT 95 6 CONECT 96 6 CONECT 97 7 CONECT 98 8 CONECT 99 9 CONECT 100 12 CONECT 101 13 CONECT 102 14 CONECT 103 14 CONECT 104 15 CONECT 105 15 CONECT 106 15 CONECT 107 19 CONECT 108 19 CONECT 109 19 CONECT 110 20 CONECT 111 20 CONECT 112 24 CONECT 113 24 CONECT 114 24 CONECT 115 25 CONECT 116 26 CONECT 117 26 CONECT 118 27 CONECT 119 28 CONECT 120 28 CONECT 121 28 CONECT 122 29 CONECT 123 29 CONECT 124 29 CONECT 125 32 CONECT 126 33 CONECT 127 34 CONECT 128 35 CONECT 129 35 CONECT 130 35 CONECT 131 36 CONECT 132 36 CONECT 133 36 CONECT 134 40 CONECT 135 40 CONECT 136 40 CONECT 137 41 CONECT 138 42 CONECT 139 42 CONECT 140 43 CONECT 141 44 CONECT 142 44 CONECT 143 44 CONECT 144 45 CONECT 145 45 CONECT 146 45 CONECT 147 48 CONECT 148 49 CONECT 149 50 CONECT 150 50 CONECT 151 50 CONECT 152 53 CONECT 153 54 CONECT 154 55 CONECT 155 55 CONECT 156 55 CONECT 157 59 CONECT 158 59 CONECT 159 59 CONECT 160 60 CONECT 161 61 CONECT 162 61 CONECT 163 62 CONECT 164 63 CONECT 165 63 CONECT 166 63 CONECT 167 64 CONECT 168 64 CONECT 169 64 CONECT 170 68 CONECT 171 68 CONECT 172 68 CONECT 173 69 CONECT 174 70 CONECT 175 70 CONECT 176 71 CONECT 177 72 CONECT 178 72 CONECT 179 72 CONECT 180 73 CONECT 181 73 CONECT 182 73 CONECT 183 77 CONECT 184 77 CONECT 185 77 CONECT 186 78 CONECT 187 79 CONECT 188 80 CONECT 189 80 CONECT 190 80 CONECT 191 81 CONECT 192 81 CONECT 193 81 CONECT 194 85 CONECT 195 85 CONECT 196 85 MASTER 0 0 0 0 0 0 0 0 196 0 392 0 END SMILES for NP0023609 (Cyclosporin A)[H]O[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])C([H])([H])[H])[C@]1([H])N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)C([H])([H])N(C(=O)[C@@]([H])(N([H])C1=O)C([H])([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])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[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])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0023609 (Cyclosporin A)InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1 3D Structure for NP0023609 (Cyclosporin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C62H111N11O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1202.6350 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1201.84137 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,6S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,6S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PMATZTZNYRCHOR-CGLBZJNRSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Species Where Detected |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cyclosporins. These are cyclic depsipeptides containing the cyclosporin backbone. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Peptoid-peptide hybrids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclosporins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
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| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA017720 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | DB00091 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00001517 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 4447449 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Ciclosporin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 5284373 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 4031 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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