Showing NP-Card for cycloforskamide (NP0043572)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-21 00:56:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:19:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0043572 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | cycloforskamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CYCLOFORSKAMIDE belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. cycloforskamide is found in Pleurobranchus forskalii. It was first documented in 2013 (PMID: 23848233). Based on a literature review very few articles have been published on CYCLOFORSKAMIDE. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0043572 (cycloforskamide)
Mrv1652306212102563D
166171 0 0 0 0 999 V2000
0.5145 6.6940 7.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9183 6.8205 7.0171 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0215 7.0168 5.4922 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4343 7.5184 5.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5900 5.7750 4.6650 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3258 6.1760 3.2742 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5311 5.4651 2.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1871 4.5096 2.8560 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5755 6.0076 1.0178 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7240 5.7141 0.2855 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2180 5.9072 -1.4348 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3986 5.3874 -1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7099 5.4147 0.2553 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3409 4.9232 -2.1147 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7634 5.4457 -1.8992 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4213 4.3675 -1.0429 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7831 3.0777 -1.5347 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5060 3.4666 -2.1158 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5918 2.6478 -2.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5753 3.1178 -3.2584 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8447 1.1264 -2.7362 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8918 0.5134 -4.1502 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9889 1.1245 -5.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1825 -0.8884 -4.0202 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9181 0.4402 -1.8165 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3989 0.1224 -1.9003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8336 -0.6464 -1.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3066 0.5758 -3.0582 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6231 1.1728 -2.4947 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3451 2.4461 -1.6868 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6393 1.5146 -3.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5452 -0.6553 -3.8181 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6856 -0.6734 -5.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7177 0.3503 -5.8645 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9660 -2.0613 -5.8001 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4884 -2.2759 -5.9842 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7586 -3.4213 -6.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2490 -2.5316 -4.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3325 -3.1542 -5.0639 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0239 -3.3946 -5.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8098 -2.5593 -5.5987 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4736 -4.7399 -4.5432 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8209 -5.1742 -5.1545 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3819 -6.4122 -4.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6644 -5.4848 -6.5449 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5875 -5.7285 -4.7962 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3854 -6.4053 -3.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3094 -7.0736 -4.3877 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0797 -6.3497 -2.4284 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0019 -7.2779 -1.6504 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8895 -6.6008 0.0136 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.5424 -5.0149 -0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2417 -4.9525 -1.9210 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6415 -3.7818 0.2498 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1222 -3.3946 0.5108 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2205 -2.2241 1.4963 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8367 -3.0541 -0.8198 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3052 -2.6823 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9141 -4.1077 1.4847 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2909 -3.6871 1.9615 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7742 -4.3204 2.9047 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0160 -2.4612 1.3596 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1549 -2.8240 0.3694 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6431 -3.3786 -0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1986 -3.7950 0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5860 -1.6935 2.4810 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0706 -0.6700 3.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7597 -0.2352 4.1442 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2914 -0.0795 2.8548 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0913 1.1226 1.9475 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5976 2.0632 2.2466 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6028 1.4673 3.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9689 0.3582 4.1077 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2766 2.2946 4.9932 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2559 1.5917 6.3490 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8427 1.8597 6.8717 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4645 3.2127 6.2762 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4612 3.4842 5.2514 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6644 4.6611 4.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6574 4.8173 3.8455 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1020 7.5759 7.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0179 5.8111 7.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5221 6.6129 8.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5076 5.9531 7.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3626 7.6882 7.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3358 7.8355 5.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6241 8.4799 5.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2039 6.8202 5.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5645 7.6752 4.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3450 5.3643 5.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9679 6.8366 2.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7493 7.0911 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0708 4.6903 0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5248 6.4099 0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9533 5.2559 -3.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8056 6.4333 -1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2836 5.5045 -2.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1898 4.5236 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5107 4.3569 -1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3885 2.6127 -2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6288 2.3566 -0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8198 0.9224 -2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9385 0.6161 -4.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8141 2.1881 -5.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9712 1.0055 -4.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0412 0.6105 -5.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7881 -1.3301 -4.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3587 0.0201 -1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8225 1.3019 -3.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0934 0.4429 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6076 2.2740 -0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9703 3.2462 -2.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2614 2.8070 -1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2148 2.2092 -4.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9774 0.6207 -4.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5295 1.9855 -3.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5435 -1.5392 -3.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4887 -2.0359 -6.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9072 -1.3630 -6.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3953 -4.3793 -6.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2676 -3.2344 -7.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8325 -3.5220 -7.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9623 -3.4801 -4.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0834 -1.7338 -3.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3269 -2.5769 -4.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9036 -3.8952 -4.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6001 -4.5766 -3.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5613 -4.3696 -5.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3489 -6.6832 -4.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7269 -7.2793 -4.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5222 -6.2402 -3.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7118 -4.6393 -7.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7961 -5.9109 -5.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0309 -6.6504 -2.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6745 -8.3204 -1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0432 -7.2166 -1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1323 -2.9628 -0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6404 -4.2483 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7975 -1.3114 1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2606 -2.0189 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6964 -2.4429 2.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7921 -3.9181 -1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3138 -2.2335 -1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7734 -2.5928 -1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4261 -1.7201 -0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8476 -3.4470 -0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2611 -4.9067 2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2913 -1.8159 0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6855 -1.8900 0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8935 -2.7214 -1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2136 -4.3749 -0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4637 -3.4698 -1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7655 -4.7788 1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6493 -3.4172 1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0132 -3.9415 0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4179 -2.0710 2.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9149 -0.8449 2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7769 1.7240 2.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0141 0.8450 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2908 2.5588 4.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4876 0.5236 6.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9816 2.0667 7.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8015 1.8644 7.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1455 1.0889 6.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5016 3.9958 7.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5330 3.1955 5.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
51 50 1 0 0 0 0
49 50 1 0 0 0 0
25 26 1 0 0 0 0
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21 25 1 0 0 0 0
54 55 1 0 0 0 0
37 36 1 0 0 0 0
55 56 1 0 0 0 0
32 33 1 0 0 0 0
55 57 1 0 0 0 0
33 35 1 0 0 0 0
57 58 1 0 0 0 0
35 36 1 0 0 0 0
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26 27 2 0 0 0 0
62 66 1 0 0 0 0
33 34 2 0 0 0 0
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22 23 1 0 0 0 0
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35 39 1 0 0 0 0
67 68 2 0 0 0 0
39 40 1 0 0 0 0
67 69 1 0 0 0 0
69 73 1 0 0 0 0
29 30 1 0 0 0 0
22 24 1 0 0 0 0
18 19 1 0 0 0 0
28 32 1 0 0 0 0
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40 42 1 0 0 0 0
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42 43 1 0 0 0 0
43 44 1 0 0 0 0
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40 41 2 0 0 0 0
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21 22 1 0 0 0 0
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14 18 1 0 0 0 0
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11 10 1 0 0 0 0
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54 59 1 0 0 0 0
49 47 1 0 0 0 0
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23106 1 0 0 0 0
21102 1 1 0 0 0
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25108 1 0 0 0 0
24107 1 0 0 0 0
28109 1 6 0 0 0
29110 1 1 0 0 0
30111 1 0 0 0 0
30112 1 0 0 0 0
30113 1 0 0 0 0
31114 1 0 0 0 0
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31116 1 0 0 0 0
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62148 1 6 0 0 0
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37121 1 0 0 0 0
37122 1 0 0 0 0
35118 1 6 0 0 0
36119 1 6 0 0 0
39126 1 0 0 0 0
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43128 1 6 0 0 0
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38123 1 0 0 0 0
38124 1 0 0 0 0
38125 1 0 0 0 0
45132 1 0 0 0 0
46133 1 0 0 0 0
49134 1 6 0 0 0
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14 95 1 6 0 0 0
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9 92 1 1 0 0 0
6 91 1 0 0 0 0
M END
3D MOL for NP0043572 (cycloforskamide)
RDKit 3D
166171 0 0 0 0 0 0 0 0999 V2000
0.5145 6.6940 7.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9183 6.8205 7.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0215 7.0168 5.4922 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4343 7.5184 5.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5900 5.7750 4.6650 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3258 6.1760 3.2742 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5311 5.4651 2.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1871 4.5096 2.8560 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5755 6.0076 1.0178 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7240 5.7141 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2180 5.9072 -1.4348 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3986 5.3874 -1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7099 5.4147 0.2553 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3409 4.9232 -2.1147 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7634 5.4457 -1.8992 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4213 4.3675 -1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7831 3.0777 -1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5060 3.4666 -2.1158 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5918 2.6478 -2.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5753 3.1178 -3.2584 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8447 1.1264 -2.7362 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8918 0.5134 -4.1502 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9889 1.1245 -5.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1825 -0.8884 -4.0202 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9181 0.4402 -1.8165 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3989 0.1224 -1.9003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8336 -0.6464 -1.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3066 0.5758 -3.0582 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6231 1.1728 -2.4947 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3451 2.4461 -1.6868 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6393 1.5146 -3.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5452 -0.6553 -3.8181 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6856 -0.6734 -5.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7177 0.3503 -5.8645 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9660 -2.0613 -5.8001 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4884 -2.2759 -5.9842 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7586 -3.4213 -6.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2490 -2.5316 -4.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3325 -3.1542 -5.0639 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0239 -3.3946 -5.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8098 -2.5593 -5.5987 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4736 -4.7399 -4.5432 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8209 -5.1742 -5.1545 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.5222 -6.2402 -3.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5330 3.1955 5.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
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55 56 1 0
32 33 1 0
55 57 1 0
33 35 1 0
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35 36 1 0
60 61 2 0
26 27 2 0
62 66 1 0
33 34 2 0
63 65 1 0
22 23 1 0
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39 40 1 0
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22 24 1 0
18 19 1 0
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73 72 2 0
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40 42 1 0
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42 43 1 0
43 44 1 0
59 60 1 0
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19 20 2 0
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43 45 1 0
5 3 1 0
28 29 1 0
3 4 1 0
42 46 1 0
3 2 1 0
21 22 1 0
2 1 1 0
18 17 1 0
46 47 1 0
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14 15 1 0
14 18 1 0
14 12 1 0
12 11 1 0
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30111 1 0
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30113 1 0
31114 1 0
31115 1 0
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50135 1 0
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16 98 1 0
16 99 1 0
15 96 1 0
15 97 1 0
14 95 1 6
10 93 1 0
10 94 1 0
9 92 1 1
6 91 1 0
M END
3D SDF for NP0043572 (cycloforskamide)
Mrv1652306212102563D
166171 0 0 0 0 999 V2000
0.5145 6.6940 7.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9183 6.8205 7.0171 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0215 7.0168 5.4922 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.5311 5.4651 2.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1871 4.5096 2.8560 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5755 6.0076 1.0178 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7240 5.7141 0.2855 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2180 5.9072 -1.4348 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3986 5.3874 -1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7099 5.4147 0.2553 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3409 4.9232 -2.1147 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7634 5.4457 -1.8992 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4213 4.3675 -1.0429 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7831 3.0777 -1.5347 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5060 3.4666 -2.1158 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5918 2.6478 -2.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5753 3.1178 -3.2584 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8447 1.1264 -2.7362 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8918 0.5134 -4.1502 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.4736 -4.7399 -4.5432 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8209 -5.1742 -5.1545 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3819 -6.4122 -4.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6644 -5.4848 -6.5449 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.2909 -3.6871 1.9615 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7742 -4.3204 2.9047 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0160 -2.4612 1.3596 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1549 -2.8240 0.3694 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6431 -3.3786 -0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1986 -3.7950 0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5860 -1.6935 2.4810 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0706 -0.6700 3.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7597 -0.2352 4.1442 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2914 -0.0795 2.8548 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0913 1.1226 1.9475 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5976 2.0632 2.2466 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6028 1.4673 3.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9689 0.3582 4.1077 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2766 2.2946 4.9932 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2559 1.5917 6.3490 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8427 1.8597 6.8717 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4645 3.2127 6.2762 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4612 3.4842 5.2514 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.1020 7.5759 7.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0179 5.8111 7.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5221 6.6129 8.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3450 5.3643 5.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9679 6.8366 2.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7493 7.0911 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9533 5.2559 -3.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8056 6.4333 -1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2836 5.5045 -2.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1898 4.5236 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5107 4.3569 -1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3885 2.6127 -2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6288 2.3566 -0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8198 0.9224 -2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9385 0.6161 -4.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8141 2.1881 -5.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9712 1.0055 -4.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0412 0.6105 -5.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7881 -1.3301 -4.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3587 0.0201 -1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3269 -2.5769 -4.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9036 -3.8952 -4.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6001 -4.5766 -3.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5613 -4.3696 -5.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3489 -6.6832 -4.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7269 -7.2793 -4.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5222 -6.2402 -3.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7118 -4.6393 -7.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7961 -5.9109 -5.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0309 -6.6504 -2.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6745 -8.3204 -1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2606 -2.0189 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6964 -2.4429 2.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2611 -4.9067 2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2913 -1.8159 0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6855 -1.8900 0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8935 -2.7214 -1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2136 -4.3749 -0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4637 -3.4698 -1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7655 -4.7788 1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6493 -3.4172 1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0132 -3.9415 0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4179 -2.0710 2.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9149 -0.8449 2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7769 1.7240 2.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0141 0.8450 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2908 2.5588 4.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4876 0.5236 6.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9816 2.0667 7.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8015 1.8644 7.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1455 1.0889 6.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5016 3.9958 7.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5330 3.1955 5.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
51 50 1 0 0 0 0
49 50 1 0 0 0 0
25 26 1 0 0 0 0
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21 25 1 0 0 0 0
54 55 1 0 0 0 0
37 36 1 0 0 0 0
55 56 1 0 0 0 0
32 33 1 0 0 0 0
55 57 1 0 0 0 0
33 35 1 0 0 0 0
57 58 1 0 0 0 0
35 36 1 0 0 0 0
60 61 2 0 0 0 0
26 27 2 0 0 0 0
62 66 1 0 0 0 0
33 34 2 0 0 0 0
63 65 1 0 0 0 0
22 23 1 0 0 0 0
66 67 1 0 0 0 0
35 39 1 0 0 0 0
67 68 2 0 0 0 0
39 40 1 0 0 0 0
67 69 1 0 0 0 0
69 73 1 0 0 0 0
29 30 1 0 0 0 0
22 24 1 0 0 0 0
18 19 1 0 0 0 0
28 32 1 0 0 0 0
73 72 2 0 0 0 0
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69 70 1 0 0 0 0
40 42 1 0 0 0 0
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74 78 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
59 60 1 0 0 0 0
36 38 1 0 0 0 0
78 77 1 0 0 0 0
77 76 1 0 0 0 0
76 75 1 0 0 0 0
74 75 1 0 0 0 0
19 20 2 0 0 0 0
78 79 1 0 0 0 0
40 41 2 0 0 0 0
79 80 2 0 0 0 0
19 21 1 0 0 0 0
79 5 1 0 0 0 0
43 45 1 0 0 0 0
5 3 1 0 0 0 0
28 29 1 0 0 0 0
3 4 1 0 0 0 0
42 46 1 0 0 0 0
3 2 1 0 0 0 0
21 22 1 0 0 0 0
2 1 1 0 0 0 0
18 17 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
60 62 1 0 0 0 0
17 16 1 0 0 0 0
16 15 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
14 12 1 0 0 0 0
12 11 1 0 0 0 0
49 53 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
28 26 1 0 0 0 0
11 10 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
13 12 2 0 0 0 0
29 31 1 0 0 0 0
9 7 1 0 0 0 0
53 52 2 0 0 0 0
7 8 2 0 0 0 0
52 51 1 0 0 0 0
7 6 1 0 0 0 0
5 6 1 0 0 0 0
54 59 1 0 0 0 0
49 47 1 0 0 0 0
23104 1 0 0 0 0
23105 1 0 0 0 0
23106 1 0 0 0 0
21102 1 1 0 0 0
22103 1 6 0 0 0
25108 1 0 0 0 0
24107 1 0 0 0 0
28109 1 6 0 0 0
29110 1 1 0 0 0
30111 1 0 0 0 0
30112 1 0 0 0 0
30113 1 0 0 0 0
31114 1 0 0 0 0
31115 1 0 0 0 0
31116 1 0 0 0 0
32117 1 0 0 0 0
59147 1 0 0 0 0
62148 1 6 0 0 0
63149 1 6 0 0 0
64150 1 0 0 0 0
64151 1 0 0 0 0
64152 1 0 0 0 0
37120 1 0 0 0 0
37121 1 0 0 0 0
37122 1 0 0 0 0
35118 1 6 0 0 0
36119 1 6 0 0 0
39126 1 0 0 0 0
42127 1 1 0 0 0
43128 1 6 0 0 0
44129 1 0 0 0 0
44130 1 0 0 0 0
44131 1 0 0 0 0
38123 1 0 0 0 0
38124 1 0 0 0 0
38125 1 0 0 0 0
45132 1 0 0 0 0
46133 1 0 0 0 0
49134 1 6 0 0 0
50135 1 0 0 0 0
50136 1 0 0 0 0
54137 1 6 0 0 0
55138 1 1 0 0 0
56139 1 0 0 0 0
56140 1 0 0 0 0
56141 1 0 0 0 0
57142 1 0 0 0 0
57143 1 0 0 0 0
58144 1 0 0 0 0
58145 1 0 0 0 0
58146 1 0 0 0 0
66156 1 0 0 0 0
65153 1 0 0 0 0
65154 1 0 0 0 0
65155 1 0 0 0 0
69157 1 6 0 0 0
70158 1 0 0 0 0
70159 1 0 0 0 0
74160 1 6 0 0 0
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76163 1 0 0 0 0
76164 1 0 0 0 0
75161 1 0 0 0 0
75162 1 0 0 0 0
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2 84 1 0 0 0 0
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1 81 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
17100 1 0 0 0 0
17101 1 0 0 0 0
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15 96 1 0 0 0 0
15 97 1 0 0 0 0
14 95 1 6 0 0 0
10 93 1 0 0 0 0
10 94 1 0 0 0 0
9 92 1 1 0 0 0
6 91 1 0 0 0 0
M END
> <DATABASE_ID>
NP0043572
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])N([H])C(=O)[C@@]2([H])N=C(SC2([H])[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N=C(SC2([H])[H])[C@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N=C(SC3([H])[H])[C@]3([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C3([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])(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/C54H86N12O11S3/c1-13-27(9)39-52-57-33(23-80-52)45(71)63-41(29(11)67)49(75)60-37(25(5)6)46(72)59-38(26(7)8)48(74)64-42(30(12)68)54(77)66-20-16-18-35(66)51-56-32(22-79-51)44(70)62-40(28(10)14-2)53(76)65-19-15-17-34(65)50-55-31(21-78-50)43(69)58-36(24(3)4)47(73)61-39/h24-42,67-68H,13-23H2,1-12H3,(H,58,69)(H,59,72)(H,60,75)(H,61,73)(H,62,70)(H,63,71)(H,64,74)/t27-,28-,29+,30+,31-,32-,33-,34+,35+,36-,37-,38-,39+,40-,41-,42-/m0/s1
> <INCHI_KEY>
LCNUZNAEJUHWTH-DCIMLLCUSA-N
> <FORMULA>
C54H86N12O11S3
> <MOLECULAR_WEIGHT>
1175.54
> <EXACT_MASS>
1174.570115159
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
166
> <JCHEM_AVERAGE_POLARIZABILITY>
123.43479852469662
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,8S,11R,15R,21S,24S,27S,30S,33R,37R,40S,43R)-8,37-bis[(2S)-butan-2-yl]-21,30-bis[(1R)-1-hydroxyethyl]-24,27,40-tris(propan-2-yl)-13,35,45-trithia-6,9,19,22,25,28,31,38,41,46,47,48-dodecaazahexacyclo[41.2.1.1^{11,14}.1^{33,36}.0^{2,6}.0^{15,19}]octatetraconta-1(46),14(48),36(47)-triene-7,10,20,23,26,29,32,39,42-nonone
> <ALOGPS_LOGP>
2.19
> <JCHEM_LOGP>
0.9693748430000035
> <ALOGPS_LOGS>
-4.29
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.640857723837458
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.266200407835672
> <JCHEM_PKA_STRONGEST_BASIC>
1.6904852720429913
> <JCHEM_POLAR_SURFACE_AREA>
321.85999999999996
> <JCHEM_REFRACTIVITY>
303.40790000000015
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.02e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,8S,11R,15R,21S,24S,27S,30S,33R,37R,40S,43R)-8,37-bis[(2S)-butan-2-yl]-21,30-bis[(1R)-1-hydroxyethyl]-24,27,40-triisopropyl-13,35,45-trithia-6,9,19,22,25,28,31,38,41,46,47,48-dodecaazahexacyclo[41.2.1.1^{11,14}.1^{33,36}.0^{2,6}.0^{15,19}]octatetraconta-1(46),14(48),36(47)-triene-7,10,20,23,26,29,32,39,42-nonone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0043572 (cycloforskamide)
RDKit 3D
166171 0 0 0 0 0 0 0 0999 V2000
0.5145 6.6940 7.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9183 6.8205 7.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0215 7.0168 5.4922 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4343 7.5184 5.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5900 5.7750 4.6650 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3258 6.1760 3.2742 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5311 5.4651 2.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1871 4.5096 2.8560 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5755 6.0076 1.0178 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7240 5.7141 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2180 5.9072 -1.4348 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3986 5.3874 -1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7099 5.4147 0.2553 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3409 4.9232 -2.1147 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7634 5.4457 -1.8992 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4213 4.3675 -1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7831 3.0777 -1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5060 3.4666 -2.1158 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5918 2.6478 -2.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5753 3.1178 -3.2584 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8447 1.1264 -2.7362 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8918 0.5134 -4.1502 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9889 1.1245 -5.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1825 -0.8884 -4.0202 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9181 0.4402 -1.8165 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3989 0.1224 -1.9003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8336 -0.6464 -1.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3066 0.5758 -3.0582 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6231 1.1728 -2.4947 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3451 2.4461 -1.6868 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6393 1.5146 -3.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5452 -0.6553 -3.8181 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6856 -0.6734 -5.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7177 0.3503 -5.8645 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9660 -2.0613 -5.8001 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4884 -2.2759 -5.9842 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7586 -3.4213 -6.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2490 -2.5316 -4.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3325 -3.1542 -5.0639 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0239 -3.3946 -5.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8098 -2.5593 -5.5987 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4736 -4.7399 -4.5432 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8209 -5.1742 -5.1545 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3819 -6.4122 -4.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6644 -5.4848 -6.5449 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5875 -5.7285 -4.7962 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3854 -6.4053 -3.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3094 -7.0736 -4.3877 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0797 -6.3497 -2.4284 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0019 -7.2779 -1.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8895 -6.6008 0.0136 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.5424 -5.0149 -0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2417 -4.9525 -1.9210 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6415 -3.7818 0.2498 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1222 -3.3946 0.5108 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2205 -2.2241 1.4963 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8367 -3.0541 -0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3052 -2.6823 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9141 -4.1077 1.4847 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2909 -3.6871 1.9615 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7742 -4.3204 2.9047 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0160 -2.4612 1.3596 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1549 -2.8240 0.3694 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6431 -3.3786 -0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1986 -3.7950 0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5860 -1.6935 2.4810 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0706 -0.6700 3.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7597 -0.2352 4.1442 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2914 -0.0795 2.8548 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0913 1.1226 1.9475 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5976 2.0632 2.2466 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6028 1.4673 3.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9689 0.3582 4.1077 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2766 2.2946 4.9932 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2559 1.5917 6.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8427 1.8597 6.8717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4645 3.2127 6.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4612 3.4842 5.2514 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6644 4.6611 4.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6574 4.8173 3.8455 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1020 7.5759 7.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0179 5.8111 7.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5221 6.6129 8.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5076 5.9531 7.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3626 7.6882 7.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3358 7.8355 5.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6241 8.4799 5.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2039 6.8202 5.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5645 7.6752 4.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3450 5.3643 5.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9679 6.8366 2.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7493 7.0911 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0708 4.6903 0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5248 6.4099 0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9533 5.2559 -3.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8056 6.4333 -1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2836 5.5045 -2.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1898 4.5236 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5107 4.3569 -1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3885 2.6127 -2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6288 2.3566 -0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8198 0.9224 -2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9385 0.6161 -4.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8141 2.1881 -5.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9712 1.0055 -4.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0412 0.6105 -5.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7881 -1.3301 -4.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3587 0.0201 -1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8225 1.3019 -3.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0934 0.4429 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6076 2.2740 -0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9703 3.2462 -2.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2614 2.8070 -1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2148 2.2092 -4.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9774 0.6207 -4.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5295 1.9855 -3.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5435 -1.5392 -3.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4887 -2.0359 -6.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9072 -1.3630 -6.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3953 -4.3793 -6.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2676 -3.2344 -7.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8325 -3.5220 -7.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9623 -3.4801 -4.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0043572 (cycloforskamide)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 0.515 6.694 7.518 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.918 6.821 7.017 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.022 7.017 5.492 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.434 7.518 5.154 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.590 5.775 4.665 0.00 0.00 C+0 HETATM 6 N UNK 0 -0.326 6.176 3.274 0.00 0.00 N+0 HETATM 7 C UNK 0 0.531 5.465 2.452 0.00 0.00 C+0 HETATM 8 O UNK 0 1.187 4.510 2.856 0.00 0.00 O+0 HETATM 9 C UNK 0 0.576 6.008 1.018 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.724 5.714 0.286 0.00 0.00 C+0 HETATM 11 S UNK 0 -0.218 5.907 -1.435 0.00 0.00 S+0 HETATM 12 C UNK 0 1.399 5.387 -1.004 0.00 0.00 C+0 HETATM 13 N UNK 0 1.710 5.415 0.255 0.00 0.00 N+0 HETATM 14 C UNK 0 2.341 4.923 -2.115 0.00 0.00 C+0 HETATM 15 C UNK 0 3.763 5.446 -1.899 0.00 0.00 C+0 HETATM 16 C UNK 0 4.421 4.367 -1.043 0.00 0.00 C+0 HETATM 17 C UNK 0 3.783 3.078 -1.535 0.00 0.00 C+0 HETATM 18 N UNK 0 2.506 3.467 -2.116 0.00 0.00 N+0 HETATM 19 C UNK 0 1.592 2.648 -2.747 0.00 0.00 C+0 HETATM 20 O UNK 0 0.575 3.118 -3.258 0.00 0.00 O+0 HETATM 21 C UNK 0 1.845 1.126 -2.736 0.00 0.00 C+0 HETATM 22 C UNK 0 1.892 0.513 -4.150 0.00 0.00 C+0 HETATM 23 C UNK 0 2.989 1.125 -5.014 0.00 0.00 C+0 HETATM 24 O UNK 0 2.183 -0.888 -4.020 0.00 0.00 O+0 HETATM 25 N UNK 0 0.918 0.440 -1.817 0.00 0.00 N+0 HETATM 26 C UNK 0 -0.399 0.122 -1.900 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.834 -0.646 -1.030 0.00 0.00 O+0 HETATM 28 C UNK 0 -1.307 0.576 -3.058 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.623 1.173 -2.495 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.345 2.446 -1.687 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.639 1.515 -3.589 0.00 0.00 C+0 HETATM 32 N UNK 0 -1.545 -0.655 -3.818 0.00 0.00 N+0 HETATM 33 C UNK 0 -1.686 -0.673 -5.185 0.00 0.00 C+0 HETATM 34 O UNK 0 -1.718 0.350 -5.864 0.00 0.00 O+0 HETATM 35 C UNK 0 -1.966 -2.061 -5.800 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.488 -2.276 -5.984 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.759 -3.421 -6.966 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.249 -2.532 -4.678 0.00 0.00 C+0 HETATM 39 N UNK 0 -1.333 -3.154 -5.064 0.00 0.00 N+0 HETATM 40 C UNK 0 0.024 -3.395 -5.154 0.00 0.00 C+0 HETATM 41 O UNK 0 0.810 -2.559 -5.599 0.00 0.00 O+0 HETATM 42 C UNK 0 0.474 -4.740 -4.543 0.00 0.00 C+0 HETATM 43 C UNK 0 1.821 -5.174 -5.154 0.00 0.00 C+0 HETATM 44 C UNK 0 2.382 -6.412 -4.464 0.00 0.00 C+0 HETATM 45 O UNK 0 1.664 -5.485 -6.545 0.00 0.00 O+0 HETATM 46 N UNK 0 -0.588 -5.729 -4.796 0.00 0.00 N+0 HETATM 47 C UNK 0 -1.385 -6.405 -3.924 0.00 0.00 C+0 HETATM 48 O UNK 0 -2.309 -7.074 -4.388 0.00 0.00 O+0 HETATM 49 C UNK 0 -1.080 -6.350 -2.428 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.002 -7.278 -1.650 0.00 0.00 C+0 HETATM 51 S UNK 0 -1.890 -6.601 0.014 0.00 0.00 S+0 HETATM 52 C UNK 0 -1.542 -5.015 -0.659 0.00 0.00 C+0 HETATM 53 N UNK 0 -1.242 -4.952 -1.921 0.00 0.00 N+0 HETATM 54 C UNK 0 -1.642 -3.782 0.250 0.00 0.00 C+0 HETATM 55 C UNK 0 -3.122 -3.395 0.511 0.00 0.00 C+0 HETATM 56 C UNK 0 -3.220 -2.224 1.496 0.00 0.00 C+0 HETATM 57 C UNK 0 -3.837 -3.054 -0.820 0.00 0.00 C+0 HETATM 58 C UNK 0 -5.305 -2.682 -0.665 0.00 0.00 C+0 HETATM 59 N UNK 0 -0.914 -4.108 1.485 0.00 0.00 N+0 HETATM 60 C UNK 0 0.291 -3.687 1.962 0.00 0.00 C+0 HETATM 61 O UNK 0 0.774 -4.320 2.905 0.00 0.00 O+0 HETATM 62 C UNK 0 1.016 -2.461 1.360 0.00 0.00 C+0 HETATM 63 C UNK 0 2.155 -2.824 0.369 0.00 0.00 C+0 HETATM 64 C UNK 0 1.643 -3.379 -0.957 0.00 0.00 C+0 HETATM 65 C UNK 0 3.199 -3.795 0.939 0.00 0.00 C+0 HETATM 66 N UNK 0 1.586 -1.694 2.481 0.00 0.00 N+0 HETATM 67 C UNK 0 1.071 -0.670 3.218 0.00 0.00 C+0 HETATM 68 O UNK 0 1.760 -0.235 4.144 0.00 0.00 O+0 HETATM 69 C UNK 0 -0.291 -0.080 2.855 0.00 0.00 C+0 HETATM 70 C UNK 0 -0.091 1.123 1.948 0.00 0.00 C+0 HETATM 71 S UNK 0 -1.598 2.063 2.247 0.00 0.00 S+0 HETATM 72 C UNK 0 -1.603 1.467 3.893 0.00 0.00 C+0 HETATM 73 N UNK 0 -0.969 0.358 4.108 0.00 0.00 N+0 HETATM 74 C UNK 0 -2.277 2.295 4.993 0.00 0.00 C+0 HETATM 75 C UNK 0 -2.256 1.592 6.349 0.00 0.00 C+0 HETATM 76 C UNK 0 -0.843 1.860 6.872 0.00 0.00 C+0 HETATM 77 C UNK 0 -0.465 3.213 6.276 0.00 0.00 C+0 HETATM 78 N UNK 0 -1.461 3.484 5.251 0.00 0.00 N+0 HETATM 79 C UNK 0 -1.664 4.661 4.566 0.00 0.00 C+0 HETATM 80 O UNK 0 -2.657 4.817 3.845 0.00 0.00 O+0 HETATM 81 H UNK 0 1.102 7.576 7.244 0.00 0.00 H+0 HETATM 82 H UNK 0 1.018 5.811 7.118 0.00 0.00 H+0 HETATM 83 H UNK 0 0.522 6.613 8.610 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.508 5.953 7.332 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.363 7.688 7.522 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.336 7.835 5.229 0.00 0.00 H+0 HETATM 87 H UNK 0 -2.624 8.480 5.645 0.00 0.00 H+0 HETATM 88 H UNK 0 -3.204 6.820 5.500 0.00 0.00 H+0 HETATM 89 H UNK 0 -2.564 7.675 4.080 0.00 0.00 H+0 HETATM 90 H UNK 0 0.345 5.364 5.051 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.968 6.837 2.858 0.00 0.00 H+0 HETATM 92 H UNK 0 0.749 7.091 1.089 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.071 4.690 0.452 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.525 6.410 0.550 0.00 0.00 H+0 HETATM 95 H UNK 0 1.953 5.256 -3.084 0.00 0.00 H+0 HETATM 96 H UNK 0 3.806 6.433 -1.430 0.00 0.00 H+0 HETATM 97 H UNK 0 4.284 5.505 -2.864 0.00 0.00 H+0 HETATM 98 H UNK 0 4.190 4.524 0.016 0.00 0.00 H+0 HETATM 99 H UNK 0 5.511 4.357 -1.143 0.00 0.00 H+0 HETATM 100 H UNK 0 4.388 2.613 -2.320 0.00 0.00 H+0 HETATM 101 H UNK 0 3.629 2.357 -0.727 0.00 0.00 H+0 HETATM 102 H UNK 0 2.820 0.922 -2.284 0.00 0.00 H+0 HETATM 103 H UNK 0 0.939 0.616 -4.670 0.00 0.00 H+0 HETATM 104 H UNK 0 2.814 2.188 -5.200 0.00 0.00 H+0 HETATM 105 H UNK 0 3.971 1.006 -4.544 0.00 0.00 H+0 HETATM 106 H UNK 0 3.041 0.611 -5.981 0.00 0.00 H+0 HETATM 107 H UNK 0 1.788 -1.330 -4.806 0.00 0.00 H+0 HETATM 108 H UNK 0 1.359 0.020 -1.011 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.823 1.302 -3.706 0.00 0.00 H+0 HETATM 110 H UNK 0 -3.093 0.443 -1.822 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.608 2.274 -0.899 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.970 3.246 -2.332 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.261 2.807 -1.207 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.215 2.209 -4.322 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.977 0.621 -4.119 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.529 1.986 -3.158 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.544 -1.539 -3.321 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.489 -2.036 -6.790 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.907 -1.363 -6.429 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.395 -4.379 -6.579 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.268 -3.234 -7.927 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.832 -3.522 -7.157 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.962 -3.480 -4.213 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.083 -1.734 -3.950 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.327 -2.577 -4.870 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.904 -3.895 -4.671 0.00 0.00 H+0 HETATM 127 H UNK 0 0.600 -4.577 -3.472 0.00 0.00 H+0 HETATM 128 H UNK 0 2.561 -4.370 -5.071 0.00 0.00 H+0 HETATM 129 H UNK 0 3.349 -6.683 -4.902 0.00 0.00 H+0 HETATM 130 H UNK 0 1.727 -7.279 -4.601 0.00 0.00 H+0 HETATM 131 H UNK 0 2.522 -6.240 -3.393 0.00 0.00 H+0 HETATM 132 H UNK 0 1.712 -4.639 -7.031 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.796 -5.911 -5.773 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.031 -6.650 -2.297 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.675 -8.320 -1.691 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.043 -7.217 -1.983 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.132 -2.963 -0.256 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.640 -4.248 0.967 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.797 -1.311 1.065 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.261 -2.019 1.768 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.696 -2.443 2.432 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.792 -3.918 -1.492 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.314 -2.233 -1.326 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.773 -2.593 -1.651 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.426 -1.720 -0.159 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.848 -3.447 -0.101 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.261 -4.907 2.009 0.00 0.00 H+0 HETATM 148 H UNK 0 0.291 -1.816 0.866 0.00 0.00 H+0 HETATM 149 H UNK 0 2.686 -1.890 0.136 0.00 0.00 H+0 HETATM 150 H UNK 0 0.894 -2.721 -1.404 0.00 0.00 H+0 HETATM 151 H UNK 0 1.214 -4.375 -0.828 0.00 0.00 H+0 HETATM 152 H UNK 0 2.464 -3.470 -1.678 0.00 0.00 H+0 HETATM 153 H UNK 0 2.765 -4.779 1.146 0.00 0.00 H+0 HETATM 154 H UNK 0 3.649 -3.417 1.860 0.00 0.00 H+0 HETATM 155 H UNK 0 4.013 -3.942 0.220 0.00 0.00 H+0 HETATM 156 H UNK 0 2.418 -2.071 2.921 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.915 -0.845 2.390 0.00 0.00 H+0 HETATM 158 H UNK 0 0.777 1.724 2.237 0.00 0.00 H+0 HETATM 159 H UNK 0 0.014 0.845 0.900 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.291 2.559 4.677 0.00 0.00 H+0 HETATM 161 H UNK 0 -2.488 0.524 6.303 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.982 2.067 7.021 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.802 1.864 7.965 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.146 1.089 6.526 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.502 3.996 7.033 0.00 0.00 H+0 HETATM 166 H UNK 0 0.533 3.196 5.827 0.00 0.00 H+0 CONECT 1 2 81 82 83 CONECT 2 3 1 84 85 CONECT 3 5 4 2 86 CONECT 4 3 87 88 89 CONECT 5 79 3 6 90 CONECT 6 7 5 91 CONECT 7 9 8 6 CONECT 8 7 CONECT 9 10 13 7 92 CONECT 10 11 9 93 94 CONECT 11 12 10 CONECT 12 14 11 13 CONECT 13 9 12 CONECT 14 15 18 12 95 CONECT 15 16 14 96 97 CONECT 16 17 15 98 99 CONECT 17 18 16 100 101 CONECT 18 19 17 14 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 25 19 22 102 CONECT 22 23 24 21 103 CONECT 23 22 104 105 106 CONECT 24 22 107 CONECT 25 26 21 108 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 32 29 26 109 CONECT 29 30 28 31 110 CONECT 30 29 111 112 113 CONECT 31 29 114 115 116 CONECT 32 33 28 117 CONECT 33 32 35 34 CONECT 34 33 CONECT 35 33 36 39 118 CONECT 36 37 35 38 119 CONECT 37 36 120 121 122 CONECT 38 36 123 124 125 CONECT 39 35 40 126 CONECT 40 39 42 41 CONECT 41 40 CONECT 42 40 43 46 127 CONECT 43 42 44 45 128 CONECT 44 43 129 130 131 CONECT 45 43 132 CONECT 46 42 47 133 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 50 53 47 134 CONECT 50 51 49 135 136 CONECT 51 50 52 CONECT 52 54 53 51 CONECT 53 49 52 CONECT 54 52 55 59 137 CONECT 55 54 56 57 138 CONECT 56 55 139 140 141 CONECT 57 55 58 142 143 CONECT 58 57 144 145 146 CONECT 59 60 54 147 CONECT 60 61 59 62 CONECT 61 60 CONECT 62 66 60 63 148 CONECT 63 65 62 64 149 CONECT 64 63 150 151 152 CONECT 65 63 153 154 155 CONECT 66 62 67 156 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 73 70 157 CONECT 70 71 69 158 159 CONECT 71 72 70 CONECT 72 73 71 74 CONECT 73 69 72 CONECT 74 72 78 75 160 CONECT 75 76 74 161 162 CONECT 76 77 75 163 164 CONECT 77 78 76 165 166 CONECT 78 74 77 79 CONECT 79 78 80 5 CONECT 80 79 CONECT 81 1 CONECT 82 1 CONECT 83 1 CONECT 84 2 CONECT 85 2 CONECT 86 3 CONECT 87 4 CONECT 88 4 CONECT 89 4 CONECT 90 5 CONECT 91 6 CONECT 92 9 CONECT 93 10 CONECT 94 10 CONECT 95 14 CONECT 96 15 CONECT 97 15 CONECT 98 16 CONECT 99 16 CONECT 100 17 CONECT 101 17 CONECT 102 21 CONECT 103 22 CONECT 104 23 CONECT 105 23 CONECT 106 23 CONECT 107 24 CONECT 108 25 CONECT 109 28 CONECT 110 29 CONECT 111 30 CONECT 112 30 CONECT 113 30 CONECT 114 31 CONECT 115 31 CONECT 116 31 CONECT 117 32 CONECT 118 35 CONECT 119 36 CONECT 120 37 CONECT 121 37 CONECT 122 37 CONECT 123 38 CONECT 124 38 CONECT 125 38 CONECT 126 39 CONECT 127 42 CONECT 128 43 CONECT 129 44 CONECT 130 44 CONECT 131 44 CONECT 132 45 CONECT 133 46 CONECT 134 49 CONECT 135 50 CONECT 136 50 CONECT 137 54 CONECT 138 55 CONECT 139 56 CONECT 140 56 CONECT 141 56 CONECT 142 57 CONECT 143 57 CONECT 144 58 CONECT 145 58 CONECT 146 58 CONECT 147 59 CONECT 148 62 CONECT 149 63 CONECT 150 64 CONECT 151 64 CONECT 152 64 CONECT 153 65 CONECT 154 65 CONECT 155 65 CONECT 156 66 CONECT 157 69 CONECT 158 70 CONECT 159 70 CONECT 160 74 CONECT 161 75 CONECT 162 75 CONECT 163 76 CONECT 164 76 CONECT 165 77 CONECT 166 77 MASTER 0 0 0 0 0 0 0 0 166 0 342 0 END SMILES for NP0043572 (cycloforskamide)[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])N([H])C(=O)[C@@]2([H])N=C(SC2([H])[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N=C(SC2([H])[H])[C@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N=C(SC3([H])[H])[C@]3([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C3([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])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0043572 (cycloforskamide)InChI=1S/C54H86N12O11S3/c1-13-27(9)39-52-57-33(23-80-52)45(71)63-41(29(11)67)49(75)60-37(25(5)6)46(72)59-38(26(7)8)48(74)64-42(30(12)68)54(77)66-20-16-18-35(66)51-56-32(22-79-51)44(70)62-40(28(10)14-2)53(76)65-19-15-17-34(65)50-55-31(21-78-50)43(69)58-36(24(3)4)47(73)61-39/h24-42,67-68H,13-23H2,1-12H3,(H,58,69)(H,59,72)(H,60,75)(H,61,73)(H,62,70)(H,63,71)(H,64,74)/t27-,28-,29+,30+,31-,32-,33-,34+,35+,36-,37-,38-,39+,40-,41-,42-/m0/s1 3D Structure for NP0043572 (cycloforskamide) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H86N12O11S3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1175.5400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1174.57012 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,8S,11R,15R,21S,24S,27S,30S,33R,37R,40S,43R)-8,37-bis[(2S)-butan-2-yl]-21,30-bis[(1R)-1-hydroxyethyl]-24,27,40-tris(propan-2-yl)-13,35,45-trithia-6,9,19,22,25,28,31,38,41,46,47,48-dodecaazahexacyclo[41.2.1.1^{11,14}.1^{33,36}.0^{2,6}.0^{15,19}]octatetraconta-1(46),14(48),36(47)-triene-7,10,20,23,26,29,32,39,42-nonone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,8S,11R,15R,21S,24S,27S,30S,33R,37R,40S,43R)-8,37-bis[(2S)-butan-2-yl]-21,30-bis[(1R)-1-hydroxyethyl]-24,27,40-triisopropyl-13,35,45-trithia-6,9,19,22,25,28,31,38,41,46,47,48-dodecaazahexacyclo[41.2.1.1^{11,14}.1^{33,36}.0^{2,6}.0^{15,19}]octatetraconta-1(46),14(48),36(47)-triene-7,10,20,23,26,29,32,39,42-nonone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@]([H])(C([H])([H])[H])[C@]1([H])N([H])C(=O)[C@@]2([H])N=C(SC2([H])[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N=C(SC2([H])[H])[C@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N=C(SC3([H])[H])[C@]3([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C3([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])(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/C54H86N12O11S3/c1-13-27(9)39-52-57-33(23-80-52)45(71)63-41(29(11)67)49(75)60-37(25(5)6)46(72)59-38(26(7)8)48(74)64-42(30(12)68)54(77)66-20-16-18-35(66)51-56-32(22-79-51)44(70)62-40(28(10)14-2)53(76)65-19-15-17-34(65)50-55-31(21-78-50)43(69)58-36(24(3)4)47(73)61-39/h24-42,67-68H,13-23H2,1-12H3,(H,58,69)(H,59,72)(H,60,75)(H,61,73)(H,62,70)(H,63,71)(H,64,74)/t27-,28-,29+,30+,31-,32-,33-,34+,35+,36-,37-,38-,39+,40-,41-,42-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LCNUZNAEJUHWTH-DCIMLLCUSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligopeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 30771256 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 71747326 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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