Showing NP-Card for Rapamycin (NP0003472)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:42:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:46:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003472 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Rapamycin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Rapamycin is found in Streptomyces and Streptomyces hygroscopicus AY B-994. It was first documented in 1975 (PMID: 1102509). Based on a literature review a significant number of articles have been published on rapamycin; (PMID: 34595181) (PMID: 34594408) (PMID: 34594200) (PMID: 34593436). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003472 (Rapamycin)
Mrv1652307012117093D
144147 0 0 0 0 999 V2000
-6.4769 -3.2622 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6843 -2.4576 -0.4890 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4395 -1.2556 0.2197 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9980 -0.9912 0.2022 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2680 -2.0204 1.0699 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3540 -1.3308 2.0687 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8159 -2.3740 3.0079 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1492 -3.4356 2.1673 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6512 -4.5917 2.9885 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0536 -3.9178 1.0767 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1425 -4.5570 1.7237 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5962 -2.9381 0.2967 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2977 -4.9368 0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1737 -6.0471 0.8718 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7434 -4.7552 -1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0331 -5.6497 -1.9133 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0929 -3.7206 -1.5151 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1625 -3.0376 -2.7740 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0146 -2.3288 -3.3204 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2880 -3.0755 -3.1330 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4468 -3.5899 -1.7509 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2965 -3.2354 -0.8379 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1940 -1.7942 -0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0453 -1.4188 -0.5440 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2697 -1.0629 -0.2197 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0667 -0.1041 -0.8875 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4797 -0.0708 -0.2701 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2767 0.9018 -1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0926 -1.3757 -0.0433 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4164 -1.3248 0.6397 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5475 -0.6361 -0.0102 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8883 -1.0242 0.6655 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6674 -1.3941 2.0936 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1824 -0.2935 2.7835 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7641 -2.6049 2.2201 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4529 -3.7601 2.5170 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1263 -4.2683 3.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8416 -2.7557 1.0185 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4605 1.2244 -0.4448 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5614 2.3882 -1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3998 3.2731 -1.0049 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7078 2.6566 -2.4381 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2824 2.0088 -3.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5576 4.1491 -2.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6008 4.8543 -2.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9438 6.2564 -1.6713 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6773 4.1899 -1.7942 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6102 3.3319 -0.6637 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8408 5.1032 -1.4911 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2956 5.8409 -2.5542 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3581 7.1941 -2.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9233 4.1524 -1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2335 3.2775 -1.8139 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5805 4.2254 0.2895 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8381 5.0731 1.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8192 2.8030 0.7997 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0519 2.7492 1.6842 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0312 1.6588 2.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2670 2.8966 0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4786 2.6123 1.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8469 1.3088 1.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0559 0.2063 1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4973 0.0125 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2467 -0.2268 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6378 0.4635 -1.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0772 -3.5598 1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7427 -4.2268 -0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4788 -2.8164 0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9096 -1.3359 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7968 -0.0227 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5346 -0.9537 -0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0192 -2.5500 1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5755 -0.7183 1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0355 -0.6746 2.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5717 -2.7631 3.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0055 -1.9194 3.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2467 -2.9552 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2157 -5.0678 2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3364 -4.2149 3.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4258 -5.3461 3.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5817 -5.1988 1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4374 -3.8605 -3.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0788 -2.4160 -2.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8498 -2.2426 -4.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1306 -1.2779 -2.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1902 -2.4566 -3.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3554 -3.9450 -3.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4565 -4.7097 -1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3816 -3.3061 -1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4789 -3.7688 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1821 -0.2225 -1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3935 0.4309 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6397 1.2891 -1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6575 1.7716 -0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0310 0.3089 -1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1974 -1.8834 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3592 -2.0203 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2322 -0.8557 1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6577 -1.0558 -1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5482 0.4663 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5764 -0.1637 0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3668 -1.8338 0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6806 -1.6077 2.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5188 -0.3290 3.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0963 -2.3813 3.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3638 -3.5342 4.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0731 -4.6304 3.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7719 -5.1501 3.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3057 -3.2554 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9301 -3.2793 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8740 1.3885 0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3577 1.0010 -0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6685 2.2715 -2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8263 2.4830 -4.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0527 0.9139 -3.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3785 2.1045 -3.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2964 4.6003 -3.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7921 6.8656 -2.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2879 6.6824 -0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9909 6.4007 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9275 3.4967 -2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1075 3.7133 -0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5415 5.7637 -0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7574 7.6094 -3.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1405 7.5052 -1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4277 7.7256 -2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5803 4.7249 0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8822 6.1270 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8161 4.7071 1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3736 5.1635 2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9926 2.2031 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9194 2.4585 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9245 3.7058 2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9493 1.5366 3.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5440 2.0186 3.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3549 0.6738 2.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1701 3.2972 -0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2361 3.4573 1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0526 1.1540 2.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7345 -0.6025 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1688 0.0194 -1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0208 1.5022 -1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5464 0.4959 -1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9026 -0.1136 -2.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 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
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 1 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 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
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
35 38 1 0 0 0 0
26 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
49 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
64 3 1 0 0 0 0
12 5 1 0 0 0 0
22 17 1 0 0 0 0
38 30 1 0 0 0 0
1 66 1 0 0 0 0
1 67 1 0 0 0 0
1 68 1 0 0 0 0
3 69 1 1 0 0 0
4 70 1 0 0 0 0
4 71 1 0 0 0 0
5 72 1 1 0 0 0
6 73 1 0 0 0 0
6 74 1 0 0 0 0
7 75 1 0 0 0 0
7 76 1 0 0 0 0
8 77 1 6 0 0 0
9 78 1 0 0 0 0
9 79 1 0 0 0 0
9 80 1 0 0 0 0
11 81 1 0 0 0 0
18 82 1 0 0 0 0
18 83 1 0 0 0 0
19 84 1 0 0 0 0
19 85 1 0 0 0 0
20 86 1 0 0 0 0
20 87 1 0 0 0 0
21 88 1 0 0 0 0
21 89 1 0 0 0 0
22 90 1 1 0 0 0
26 91 1 6 0 0 0
27 92 1 1 0 0 0
28 93 1 0 0 0 0
28 94 1 0 0 0 0
28 95 1 0 0 0 0
29 96 1 0 0 0 0
29 97 1 0 0 0 0
30 98 1 1 0 0 0
31 99 1 0 0 0 0
31100 1 0 0 0 0
32101 1 0 0 0 0
32102 1 0 0 0 0
33103 1 1 0 0 0
34104 1 0 0 0 0
35105 1 1 0 0 0
37106 1 0 0 0 0
37107 1 0 0 0 0
37108 1 0 0 0 0
38109 1 0 0 0 0
38110 1 0 0 0 0
39111 1 0 0 0 0
39112 1 0 0 0 0
42113 1 1 0 0 0
43114 1 0 0 0 0
43115 1 0 0 0 0
43116 1 0 0 0 0
44117 1 0 0 0 0
46118 1 0 0 0 0
46119 1 0 0 0 0
46120 1 0 0 0 0
47121 1 6 0 0 0
48122 1 0 0 0 0
49123 1 1 0 0 0
51124 1 0 0 0 0
51125 1 0 0 0 0
51126 1 0 0 0 0
54127 1 6 0 0 0
55128 1 0 0 0 0
55129 1 0 0 0 0
55130 1 0 0 0 0
56131 1 0 0 0 0
56132 1 0 0 0 0
57133 1 1 0 0 0
58134 1 0 0 0 0
58135 1 0 0 0 0
58136 1 0 0 0 0
59137 1 0 0 0 0
60138 1 0 0 0 0
61139 1 0 0 0 0
62140 1 0 0 0 0
63141 1 0 0 0 0
65142 1 0 0 0 0
65143 1 0 0 0 0
65144 1 0 0 0 0
M END
3D MOL for NP0003472 (Rapamycin)
RDKit 3D
144147 0 0 0 0 0 0 0 0999 V2000
-6.4769 -3.2622 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6843 -2.4576 -0.4890 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4395 -1.2556 0.2197 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9980 -0.9912 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2680 -2.0204 1.0699 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3540 -1.3308 2.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8159 -2.3740 3.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1492 -3.4356 2.1673 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6512 -4.5917 2.9885 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0536 -3.9178 1.0767 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1425 -4.5570 1.7237 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5962 -2.9381 0.2967 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2977 -4.9368 0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1737 -6.0471 0.8718 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7434 -4.7552 -1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0331 -5.6497 -1.9133 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0929 -3.7206 -1.5151 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1625 -3.0376 -2.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0146 -2.3288 -3.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2880 -3.0755 -3.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4468 -3.5899 -1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2965 -3.2354 -0.8379 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1940 -1.7942 -0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0453 -1.4188 -0.5440 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2697 -1.0629 -0.2197 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0667 -0.1041 -0.8875 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4797 -0.0708 -0.2701 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2767 0.9018 -1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0926 -1.3757 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4164 -1.3248 0.6397 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5475 -0.6361 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8883 -1.0242 0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6674 -1.3941 2.0936 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1824 -0.2935 2.7835 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7641 -2.6049 2.2201 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4529 -3.7601 2.5170 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1263 -4.2683 3.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8416 -2.7557 1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4605 1.2244 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5614 2.3882 -1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3998 3.2731 -1.0049 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7078 2.6566 -2.4381 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2824 2.0088 -3.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5576 4.1491 -2.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6008 4.8543 -2.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9438 6.2564 -1.6713 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6773 4.1899 -1.7942 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6102 3.3319 -0.6637 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8408 5.1032 -1.4911 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2956 5.8409 -2.5542 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3581 7.1941 -2.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9233 4.1524 -1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2335 3.2775 -1.8139 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5805 4.2254 0.2895 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8381 5.0731 1.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8192 2.8030 0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0519 2.7492 1.6842 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0312 1.6588 2.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2670 2.8966 0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4786 2.6123 1.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8469 1.3088 1.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0559 0.2063 1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4973 0.0125 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2467 -0.2268 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6378 0.4635 -1.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0772 -3.5598 1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7427 -4.2268 -0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4788 -2.8164 0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9096 -1.3359 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7968 -0.0227 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5346 -0.9537 -0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0192 -2.5500 1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5755 -0.7183 1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0355 -0.6746 2.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5717 -2.7631 3.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0055 -1.9194 3.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2467 -2.9552 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2157 -5.0678 2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3364 -4.2149 3.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4258 -5.3461 3.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5817 -5.1988 1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4374 -3.8605 -3.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0788 -2.4160 -2.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8498 -2.2426 -4.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1306 -1.2779 -2.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1902 -2.4566 -3.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3554 -3.9450 -3.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4565 -4.7097 -1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3816 -3.3061 -1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4789 -3.7688 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1821 -0.2225 -1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3935 0.4309 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6397 1.2891 -1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6575 1.7716 -0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0310 0.3089 -1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1974 -1.8834 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3592 -2.0203 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2322 -0.8557 1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6577 -1.0558 -1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5482 0.4663 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5764 -0.1637 0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3668 -1.8338 0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6806 -1.6077 2.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5188 -0.3290 3.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0963 -2.3813 3.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3638 -3.5342 4.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0731 -4.6304 3.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7719 -5.1501 3.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3057 -3.2554 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9301 -3.2793 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8740 1.3885 0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3577 1.0010 -0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6685 2.2715 -2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8263 2.4830 -4.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0527 0.9139 -3.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3785 2.1045 -3.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2964 4.6003 -3.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7921 6.8656 -2.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2879 6.6824 -0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9909 6.4007 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9275 3.4967 -2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1075 3.7133 -0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5415 5.7637 -0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7574 7.6094 -3.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1405 7.5052 -1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4277 7.7256 -2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5803 4.7249 0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8822 6.1270 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8161 4.7071 1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3736 5.1635 2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9926 2.2031 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9194 2.4585 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9245 3.7058 2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9493 1.5366 3.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5440 2.0186 3.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3549 0.6738 2.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1701 3.2972 -0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2361 3.4573 1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0526 1.1540 2.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7345 -0.6025 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1688 0.0194 -1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0208 1.5022 -1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5464 0.4959 -1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9026 -0.1136 -2.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 1 1
10 12 1 0
10 13 1 0
13 14 2 0
13 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
36 37 1 0
35 38 1 0
26 39 1 0
39 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
42 44 1 0
44 45 2 0
45 46 1 0
45 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
50 51 1 0
49 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
57 58 1 0
57 59 1 0
59 60 2 0
60 61 1 0
61 62 2 0
62 63 1 0
63 64 2 0
64 65 1 0
64 3 1 0
12 5 1 0
22 17 1 0
38 30 1 0
1 66 1 0
1 67 1 0
1 68 1 0
3 69 1 1
4 70 1 0
4 71 1 0
5 72 1 1
6 73 1 0
6 74 1 0
7 75 1 0
7 76 1 0
8 77 1 6
9 78 1 0
9 79 1 0
9 80 1 0
11 81 1 0
18 82 1 0
18 83 1 0
19 84 1 0
19 85 1 0
20 86 1 0
20 87 1 0
21 88 1 0
21 89 1 0
22 90 1 1
26 91 1 6
27 92 1 1
28 93 1 0
28 94 1 0
28 95 1 0
29 96 1 0
29 97 1 0
30 98 1 1
31 99 1 0
31100 1 0
32101 1 0
32102 1 0
33103 1 1
34104 1 0
35105 1 1
37106 1 0
37107 1 0
37108 1 0
38109 1 0
38110 1 0
39111 1 0
39112 1 0
42113 1 1
43114 1 0
43115 1 0
43116 1 0
44117 1 0
46118 1 0
46119 1 0
46120 1 0
47121 1 6
48122 1 0
49123 1 1
51124 1 0
51125 1 0
51126 1 0
54127 1 6
55128 1 0
55129 1 0
55130 1 0
56131 1 0
56132 1 0
57133 1 1
58134 1 0
58135 1 0
58136 1 0
59137 1 0
60138 1 0
61139 1 0
62140 1 0
63141 1 0
65142 1 0
65143 1 0
65144 1 0
M END
3D SDF for NP0003472 (Rapamycin)
Mrv1652307012117093D
144147 0 0 0 0 999 V2000
-6.4769 -3.2622 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6843 -2.4576 -0.4890 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4395 -1.2556 0.2197 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9980 -0.9912 0.2022 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2680 -2.0204 1.0699 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3540 -1.3308 2.0687 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8159 -2.3740 3.0079 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1492 -3.4356 2.1673 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6512 -4.5917 2.9885 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0536 -3.9178 1.0767 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1425 -4.5570 1.7237 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5962 -2.9381 0.2967 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2977 -4.9368 0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1737 -6.0471 0.8718 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7434 -4.7552 -1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0331 -5.6497 -1.9133 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0929 -3.7206 -1.5151 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1625 -3.0376 -2.7740 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0146 -2.3288 -3.3204 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2880 -3.0755 -3.1330 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4468 -3.5899 -1.7509 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2965 -3.2354 -0.8379 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1940 -1.7942 -0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0453 -1.4188 -0.5440 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2697 -1.0629 -0.2197 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0667 -0.1041 -0.8875 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4797 -0.0708 -0.2701 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2767 0.9018 -1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0926 -1.3757 -0.0433 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4164 -1.3248 0.6397 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5475 -0.6361 -0.0102 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8883 -1.0242 0.6655 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6674 -1.3941 2.0936 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1824 -0.2935 2.7835 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7641 -2.6049 2.2201 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4529 -3.7601 2.5170 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1263 -4.2683 3.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8416 -2.7557 1.0185 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4605 1.2244 -0.4448 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5614 2.3882 -1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3998 3.2731 -1.0049 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7078 2.6566 -2.4381 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2824 2.0088 -3.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5576 4.1491 -2.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6008 4.8543 -2.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9438 6.2564 -1.6713 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6773 4.1899 -1.7942 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6102 3.3319 -0.6637 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8408 5.1032 -1.4911 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2956 5.8409 -2.5542 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3581 7.1941 -2.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9233 4.1524 -1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2335 3.2775 -1.8139 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5805 4.2254 0.2895 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8381 5.0731 1.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8192 2.8030 0.7997 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0519 2.7492 1.6842 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0312 1.6588 2.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2670 2.8966 0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4786 2.6123 1.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8469 1.3088 1.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0559 0.2063 1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4973 0.0125 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2467 -0.2268 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6378 0.4635 -1.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0772 -3.5598 1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7427 -4.2268 -0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4788 -2.8164 0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9096 -1.3359 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7968 -0.0227 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5346 -0.9537 -0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0192 -2.5500 1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5755 -0.7183 1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0355 -0.6746 2.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5717 -2.7631 3.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0055 -1.9194 3.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2467 -2.9552 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2157 -5.0678 2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3364 -4.2149 3.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4258 -5.3461 3.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5817 -5.1988 1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4374 -3.8605 -3.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0788 -2.4160 -2.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8498 -2.2426 -4.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1306 -1.2779 -2.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1902 -2.4566 -3.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3554 -3.9450 -3.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4565 -4.7097 -1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3816 -3.3061 -1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4789 -3.7688 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1821 -0.2225 -1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3935 0.4309 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6397 1.2891 -1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6575 1.7716 -0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0310 0.3089 -1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1974 -1.8834 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3592 -2.0203 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2322 -0.8557 1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6577 -1.0558 -1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5482 0.4663 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5764 -0.1637 0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3668 -1.8338 0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6806 -1.6077 2.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5188 -0.3290 3.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0963 -2.3813 3.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3638 -3.5342 4.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0731 -4.6304 3.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7719 -5.1501 3.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3057 -3.2554 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9301 -3.2793 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8740 1.3885 0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3577 1.0010 -0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6685 2.2715 -2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8263 2.4830 -4.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0527 0.9139 -3.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3785 2.1045 -3.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2964 4.6003 -3.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7921 6.8656 -2.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2879 6.6824 -0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9909 6.4007 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9275 3.4967 -2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1075 3.7133 -0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5415 5.7637 -0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7574 7.6094 -3.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1405 7.5052 -1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4277 7.7256 -2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5803 4.7249 0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8822 6.1270 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8161 4.7071 1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3736 5.1635 2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9926 2.2031 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9194 2.4585 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9245 3.7058 2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9493 1.5366 3.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5440 2.0186 3.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3549 0.6738 2.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1701 3.2972 -0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2361 3.4573 1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0526 1.1540 2.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7345 -0.6025 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1688 0.0194 -1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0208 1.5022 -1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5464 0.4959 -1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9026 -0.1136 -2.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 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
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 1 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 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
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
35 38 1 0 0 0 0
26 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
49 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
64 3 1 0 0 0 0
12 5 1 0 0 0 0
22 17 1 0 0 0 0
38 30 1 0 0 0 0
1 66 1 0 0 0 0
1 67 1 0 0 0 0
1 68 1 0 0 0 0
3 69 1 1 0 0 0
4 70 1 0 0 0 0
4 71 1 0 0 0 0
5 72 1 1 0 0 0
6 73 1 0 0 0 0
6 74 1 0 0 0 0
7 75 1 0 0 0 0
7 76 1 0 0 0 0
8 77 1 6 0 0 0
9 78 1 0 0 0 0
9 79 1 0 0 0 0
9 80 1 0 0 0 0
11 81 1 0 0 0 0
18 82 1 0 0 0 0
18 83 1 0 0 0 0
19 84 1 0 0 0 0
19 85 1 0 0 0 0
20 86 1 0 0 0 0
20 87 1 0 0 0 0
21 88 1 0 0 0 0
21 89 1 0 0 0 0
22 90 1 1 0 0 0
26 91 1 6 0 0 0
27 92 1 1 0 0 0
28 93 1 0 0 0 0
28 94 1 0 0 0 0
28 95 1 0 0 0 0
29 96 1 0 0 0 0
29 97 1 0 0 0 0
30 98 1 1 0 0 0
31 99 1 0 0 0 0
31100 1 0 0 0 0
32101 1 0 0 0 0
32102 1 0 0 0 0
33103 1 1 0 0 0
34104 1 0 0 0 0
35105 1 1 0 0 0
37106 1 0 0 0 0
37107 1 0 0 0 0
37108 1 0 0 0 0
38109 1 0 0 0 0
38110 1 0 0 0 0
39111 1 0 0 0 0
39112 1 0 0 0 0
42113 1 1 0 0 0
43114 1 0 0 0 0
43115 1 0 0 0 0
43116 1 0 0 0 0
44117 1 0 0 0 0
46118 1 0 0 0 0
46119 1 0 0 0 0
46120 1 0 0 0 0
47121 1 6 0 0 0
48122 1 0 0 0 0
49123 1 1 0 0 0
51124 1 0 0 0 0
51125 1 0 0 0 0
51126 1 0 0 0 0
54127 1 6 0 0 0
55128 1 0 0 0 0
55129 1 0 0 0 0
55130 1 0 0 0 0
56131 1 0 0 0 0
56132 1 0 0 0 0
57133 1 1 0 0 0
58134 1 0 0 0 0
58135 1 0 0 0 0
58136 1 0 0 0 0
59137 1 0 0 0 0
60138 1 0 0 0 0
61139 1 0 0 0 0
62140 1 0 0 0 0
63141 1 0 0 0 0
65142 1 0 0 0 0
65143 1 0 0 0 0
65144 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003472
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]1([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])OC(=O)[C@@]3([H])N(C(=O)C(=O)[C@]4(O[H])O[C@@]([H])(C([H])([H])C([H])([H])[C@@]4([H])C([H])([H])[H])C([H])([H])[C@]([H])(OC([H])([H])[H])\C(=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C(=O)[C@]([H])(OC([H])([H])[H])[C@]([H])(O[H])\C(=C([H])/[C@]([H])(C(=O)C2([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[C@@]1([H])OC([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11-,16-12-,31-17-,35-25-/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1
> <INCHI_KEY>
QFJCIRLUMZQUOT-BLBZBZKNSA-N
> <FORMULA>
C51H79NO13
> <MOLECULAR_WEIGHT>
914.187
> <EXACT_MASS>
913.555141608
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
144
> <JCHEM_AVERAGE_POLARIZABILITY>
101.70645312806377
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,9S,12S,15R,16Z,18R,19R,21R,23S,24Z,26Z,28Z,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
> <ALOGPS_LOGP>
4.85
> <JCHEM_LOGP>
7.45083982266667
> <ALOGPS_LOGS>
-5.72
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.368197872426823
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.963727691413887
> <JCHEM_PKA_STRONGEST_BASIC>
-3.040520864948703
> <JCHEM_POLAR_SURFACE_AREA>
195.42999999999995
> <JCHEM_REFRACTIVITY>
250.66320000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.73e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,9S,12S,15R,16Z,18R,19R,21R,23S,24Z,26Z,28Z,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003472 (Rapamycin)
RDKit 3D
144147 0 0 0 0 0 0 0 0999 V2000
-6.4769 -3.2622 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6843 -2.4576 -0.4890 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4395 -1.2556 0.2197 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9980 -0.9912 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2680 -2.0204 1.0699 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3540 -1.3308 2.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8159 -2.3740 3.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1492 -3.4356 2.1673 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6512 -4.5917 2.9885 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0536 -3.9178 1.0767 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1425 -4.5570 1.7237 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5962 -2.9381 0.2967 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2977 -4.9368 0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1737 -6.0471 0.8718 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7434 -4.7552 -1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0331 -5.6497 -1.9133 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0929 -3.7206 -1.5151 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1625 -3.0376 -2.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0146 -2.3288 -3.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2880 -3.0755 -3.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4468 -3.5899 -1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2965 -3.2354 -0.8379 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1940 -1.7942 -0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0453 -1.4188 -0.5440 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2697 -1.0629 -0.2197 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0667 -0.1041 -0.8875 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4797 -0.0708 -0.2701 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2767 0.9018 -1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0926 -1.3757 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4164 -1.3248 0.6397 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5475 -0.6361 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8883 -1.0242 0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6674 -1.3941 2.0936 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1824 -0.2935 2.7835 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7641 -2.6049 2.2201 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4529 -3.7601 2.5170 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1263 -4.2683 3.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8416 -2.7557 1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4605 1.2244 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5614 2.3882 -1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3998 3.2731 -1.0049 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7078 2.6566 -2.4381 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2824 2.0088 -3.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5576 4.1491 -2.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6008 4.8543 -2.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9438 6.2564 -1.6713 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6773 4.1899 -1.7942 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6102 3.3319 -0.6637 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8408 5.1032 -1.4911 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2956 5.8409 -2.5542 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3581 7.1941 -2.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9233 4.1524 -1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2335 3.2775 -1.8139 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5805 4.2254 0.2895 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8381 5.0731 1.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8192 2.8030 0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0519 2.7492 1.6842 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0312 1.6588 2.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2670 2.8966 0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4786 2.6123 1.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8469 1.3088 1.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0559 0.2063 1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4973 0.0125 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2467 -0.2268 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6378 0.4635 -1.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0772 -3.5598 1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7427 -4.2268 -0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4788 -2.8164 0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9096 -1.3359 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7968 -0.0227 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5346 -0.9537 -0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0192 -2.5500 1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5755 -0.7183 1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0355 -0.6746 2.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5717 -2.7631 3.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0055 -1.9194 3.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2467 -2.9552 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2157 -5.0678 2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3364 -4.2149 3.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4258 -5.3461 3.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5817 -5.1988 1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4374 -3.8605 -3.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0788 -2.4160 -2.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8498 -2.2426 -4.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1306 -1.2779 -2.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1902 -2.4566 -3.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3554 -3.9450 -3.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4565 -4.7097 -1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3816 -3.3061 -1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4789 -3.7688 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1821 -0.2225 -1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3935 0.4309 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6397 1.2891 -1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6575 1.7716 -0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0310 0.3089 -1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1974 -1.8834 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3592 -2.0203 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2322 -0.8557 1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6577 -1.0558 -1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5482 0.4663 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5764 -0.1637 0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3668 -1.8338 0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6806 -1.6077 2.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5188 -0.3290 3.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0963 -2.3813 3.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3638 -3.5342 4.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0731 -4.6304 3.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7719 -5.1501 3.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3057 -3.2554 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9301 -3.2793 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8740 1.3885 0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3577 1.0010 -0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6685 2.2715 -2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8263 2.4830 -4.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0527 0.9139 -3.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3785 2.1045 -3.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2964 4.6003 -3.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7921 6.8656 -2.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2879 6.6824 -0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9909 6.4007 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9275 3.4967 -2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1075 3.7133 -0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5415 5.7637 -0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7574 7.6094 -3.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1405 7.5052 -1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4277 7.7256 -2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5803 4.7249 0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8822 6.1270 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8161 4.7071 1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3736 5.1635 2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9926 2.2031 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9194 2.4585 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9245 3.7058 2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9493 1.5366 3.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5440 2.0186 3.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3549 0.6738 2.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1701 3.2972 -0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2361 3.4573 1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0526 1.1540 2.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7345 -0.6025 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1688 0.0194 -1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0208 1.5022 -1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5464 0.4959 -1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9026 -0.1136 -2.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 1 1
10 12 1 0
10 13 1 0
13 14 2 0
13 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
36 37 1 0
35 38 1 0
26 39 1 0
39 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
42 44 1 0
44 45 2 0
45 46 1 0
45 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
50 51 1 0
49 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
57 58 1 0
57 59 1 0
59 60 2 0
60 61 1 0
61 62 2 0
62 63 1 0
63 64 2 0
64 65 1 0
64 3 1 0
12 5 1 0
22 17 1 0
38 30 1 0
1 66 1 0
1 67 1 0
1 68 1 0
3 69 1 1
4 70 1 0
4 71 1 0
5 72 1 1
6 73 1 0
6 74 1 0
7 75 1 0
7 76 1 0
8 77 1 6
9 78 1 0
9 79 1 0
9 80 1 0
11 81 1 0
18 82 1 0
18 83 1 0
19 84 1 0
19 85 1 0
20 86 1 0
20 87 1 0
21 88 1 0
21 89 1 0
22 90 1 1
26 91 1 6
27 92 1 1
28 93 1 0
28 94 1 0
28 95 1 0
29 96 1 0
29 97 1 0
30 98 1 1
31 99 1 0
31100 1 0
32101 1 0
32102 1 0
33103 1 1
34104 1 0
35105 1 1
37106 1 0
37107 1 0
37108 1 0
38109 1 0
38110 1 0
39111 1 0
39112 1 0
42113 1 1
43114 1 0
43115 1 0
43116 1 0
44117 1 0
46118 1 0
46119 1 0
46120 1 0
47121 1 6
48122 1 0
49123 1 1
51124 1 0
51125 1 0
51126 1 0
54127 1 6
55128 1 0
55129 1 0
55130 1 0
56131 1 0
56132 1 0
57133 1 1
58134 1 0
58135 1 0
58136 1 0
59137 1 0
60138 1 0
61139 1 0
62140 1 0
63141 1 0
65142 1 0
65143 1 0
65144 1 0
M END
PDB for NP0003472 (Rapamycin)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -6.477 -3.262 0.275 0.00 0.00 C+0 HETATM 2 O UNK 0 -5.684 -2.458 -0.489 0.00 0.00 O+0 HETATM 3 C UNK 0 -5.439 -1.256 0.220 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.998 -0.991 0.202 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.268 -2.020 1.070 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.354 -1.331 2.069 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.816 -2.374 3.008 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.149 -3.436 2.167 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.651 -4.592 2.989 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.054 -3.918 1.077 0.00 0.00 C+0 HETATM 11 O UNK 0 -3.143 -4.557 1.724 0.00 0.00 O+0 HETATM 12 O UNK 0 -2.596 -2.938 0.297 0.00 0.00 O+0 HETATM 13 C UNK 0 -1.298 -4.937 0.274 0.00 0.00 C+0 HETATM 14 O UNK 0 -1.174 -6.047 0.872 0.00 0.00 O+0 HETATM 15 C UNK 0 -0.743 -4.755 -1.033 0.00 0.00 C+0 HETATM 16 O UNK 0 -1.033 -5.650 -1.913 0.00 0.00 O+0 HETATM 17 N UNK 0 0.093 -3.721 -1.515 0.00 0.00 N+0 HETATM 18 C UNK 0 -0.163 -3.038 -2.774 0.00 0.00 C+0 HETATM 19 C UNK 0 1.015 -2.329 -3.320 0.00 0.00 C+0 HETATM 20 C UNK 0 2.288 -3.075 -3.133 0.00 0.00 C+0 HETATM 21 C UNK 0 2.447 -3.590 -1.751 0.00 0.00 C+0 HETATM 22 C UNK 0 1.297 -3.235 -0.838 0.00 0.00 C+0 HETATM 23 C UNK 0 1.194 -1.794 -0.506 0.00 0.00 C+0 HETATM 24 O UNK 0 -0.045 -1.419 -0.544 0.00 0.00 O+0 HETATM 25 O UNK 0 2.270 -1.063 -0.220 0.00 0.00 O+0 HETATM 26 C UNK 0 3.067 -0.104 -0.888 0.00 0.00 C+0 HETATM 27 C UNK 0 4.480 -0.071 -0.270 0.00 0.00 C+0 HETATM 28 C UNK 0 5.277 0.902 -1.100 0.00 0.00 C+0 HETATM 29 C UNK 0 5.093 -1.376 -0.043 0.00 0.00 C+0 HETATM 30 C UNK 0 6.416 -1.325 0.640 0.00 0.00 C+0 HETATM 31 C UNK 0 7.548 -0.636 -0.010 0.00 0.00 C+0 HETATM 32 C UNK 0 8.888 -1.024 0.666 0.00 0.00 C+0 HETATM 33 C UNK 0 8.667 -1.394 2.094 0.00 0.00 C+0 HETATM 34 O UNK 0 8.182 -0.294 2.784 0.00 0.00 O+0 HETATM 35 C UNK 0 7.764 -2.605 2.220 0.00 0.00 C+0 HETATM 36 O UNK 0 8.453 -3.760 2.517 0.00 0.00 O+0 HETATM 37 C UNK 0 8.126 -4.268 3.776 0.00 0.00 C+0 HETATM 38 C UNK 0 6.842 -2.756 1.018 0.00 0.00 C+0 HETATM 39 C UNK 0 2.461 1.224 -0.445 0.00 0.00 C+0 HETATM 40 C UNK 0 2.561 2.388 -1.259 0.00 0.00 C+0 HETATM 41 O UNK 0 3.400 3.273 -1.005 0.00 0.00 O+0 HETATM 42 C UNK 0 1.708 2.657 -2.438 0.00 0.00 C+0 HETATM 43 C UNK 0 2.282 2.009 -3.650 0.00 0.00 C+0 HETATM 44 C UNK 0 1.558 4.149 -2.639 0.00 0.00 C+0 HETATM 45 C UNK 0 0.601 4.854 -2.038 0.00 0.00 C+0 HETATM 46 C UNK 0 0.944 6.256 -1.671 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.677 4.190 -1.794 0.00 0.00 C+0 HETATM 48 O UNK 0 -0.610 3.332 -0.664 0.00 0.00 O+0 HETATM 49 C UNK 0 -1.841 5.103 -1.491 0.00 0.00 C+0 HETATM 50 O UNK 0 -2.296 5.841 -2.554 0.00 0.00 O+0 HETATM 51 C UNK 0 -2.358 7.194 -2.390 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.923 4.152 -1.013 0.00 0.00 C+0 HETATM 53 O UNK 0 -3.233 3.277 -1.814 0.00 0.00 O+0 HETATM 54 C UNK 0 -3.580 4.225 0.290 0.00 0.00 C+0 HETATM 55 C UNK 0 -2.838 5.073 1.265 0.00 0.00 C+0 HETATM 56 C UNK 0 -3.819 2.803 0.800 0.00 0.00 C+0 HETATM 57 C UNK 0 -5.052 2.749 1.684 0.00 0.00 C+0 HETATM 58 C UNK 0 -5.031 1.659 2.698 0.00 0.00 C+0 HETATM 59 C UNK 0 -6.267 2.897 0.912 0.00 0.00 C+0 HETATM 60 C UNK 0 -7.479 2.612 1.325 0.00 0.00 C+0 HETATM 61 C UNK 0 -7.847 1.309 1.781 0.00 0.00 C+0 HETATM 62 C UNK 0 -8.056 0.206 1.082 0.00 0.00 C+0 HETATM 63 C UNK 0 -7.497 0.013 -0.224 0.00 0.00 C+0 HETATM 64 C UNK 0 -6.247 -0.227 -0.563 0.00 0.00 C+0 HETATM 65 C UNK 0 -5.638 0.464 -1.703 0.00 0.00 C+0 HETATM 66 H UNK 0 -6.077 -3.560 1.258 0.00 0.00 H+0 HETATM 67 H UNK 0 -6.743 -4.227 -0.253 0.00 0.00 H+0 HETATM 68 H UNK 0 -7.479 -2.816 0.503 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.910 -1.336 1.198 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.797 -0.023 0.691 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.535 -0.954 -0.806 0.00 0.00 H+0 HETATM 72 H UNK 0 -4.019 -2.550 1.674 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.575 -0.718 1.619 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.035 -0.675 2.683 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.572 -2.763 3.694 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.006 -1.919 3.632 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.247 -2.955 1.721 0.00 0.00 H+0 HETATM 78 H UNK 0 0.216 -5.068 2.494 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.336 -4.215 3.976 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.426 -5.346 3.129 0.00 0.00 H+0 HETATM 81 H UNK 0 -3.582 -5.199 1.109 0.00 0.00 H+0 HETATM 82 H UNK 0 -0.437 -3.861 -3.496 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.079 -2.416 -2.702 0.00 0.00 H+0 HETATM 84 H UNK 0 0.850 -2.243 -4.435 0.00 0.00 H+0 HETATM 85 H UNK 0 1.131 -1.278 -2.978 0.00 0.00 H+0 HETATM 86 H UNK 0 3.190 -2.457 -3.430 0.00 0.00 H+0 HETATM 87 H UNK 0 2.355 -3.945 -3.853 0.00 0.00 H+0 HETATM 88 H UNK 0 2.457 -4.710 -1.766 0.00 0.00 H+0 HETATM 89 H UNK 0 3.382 -3.306 -1.252 0.00 0.00 H+0 HETATM 90 H UNK 0 1.479 -3.769 0.122 0.00 0.00 H+0 HETATM 91 H UNK 0 3.182 -0.223 -1.954 0.00 0.00 H+0 HETATM 92 H UNK 0 4.394 0.431 0.745 0.00 0.00 H+0 HETATM 93 H UNK 0 4.640 1.289 -1.971 0.00 0.00 H+0 HETATM 94 H UNK 0 5.657 1.772 -0.587 0.00 0.00 H+0 HETATM 95 H UNK 0 6.031 0.309 -1.684 0.00 0.00 H+0 HETATM 96 H UNK 0 5.197 -1.883 -1.058 0.00 0.00 H+0 HETATM 97 H UNK 0 4.359 -2.020 0.532 0.00 0.00 H+0 HETATM 98 H UNK 0 6.232 -0.856 1.680 0.00 0.00 H+0 HETATM 99 H UNK 0 7.658 -1.056 -1.041 0.00 0.00 H+0 HETATM 100 H UNK 0 7.548 0.466 0.039 0.00 0.00 H+0 HETATM 101 H UNK 0 9.576 -0.164 0.618 0.00 0.00 H+0 HETATM 102 H UNK 0 9.367 -1.834 0.075 0.00 0.00 H+0 HETATM 103 H UNK 0 9.681 -1.608 2.534 0.00 0.00 H+0 HETATM 104 H UNK 0 8.519 -0.329 3.707 0.00 0.00 H+0 HETATM 105 H UNK 0 7.096 -2.381 3.094 0.00 0.00 H+0 HETATM 106 H UNK 0 8.364 -3.534 4.581 0.00 0.00 H+0 HETATM 107 H UNK 0 7.073 -4.630 3.822 0.00 0.00 H+0 HETATM 108 H UNK 0 8.772 -5.150 3.950 0.00 0.00 H+0 HETATM 109 H UNK 0 7.306 -3.255 0.170 0.00 0.00 H+0 HETATM 110 H UNK 0 5.930 -3.279 1.371 0.00 0.00 H+0 HETATM 111 H UNK 0 2.874 1.389 0.610 0.00 0.00 H+0 HETATM 112 H UNK 0 1.358 1.001 -0.174 0.00 0.00 H+0 HETATM 113 H UNK 0 0.669 2.272 -2.300 0.00 0.00 H+0 HETATM 114 H UNK 0 1.826 2.483 -4.573 0.00 0.00 H+0 HETATM 115 H UNK 0 2.053 0.914 -3.683 0.00 0.00 H+0 HETATM 116 H UNK 0 3.378 2.104 -3.769 0.00 0.00 H+0 HETATM 117 H UNK 0 2.296 4.600 -3.307 0.00 0.00 H+0 HETATM 118 H UNK 0 0.792 6.866 -2.595 0.00 0.00 H+0 HETATM 119 H UNK 0 0.288 6.682 -0.901 0.00 0.00 H+0 HETATM 120 H UNK 0 1.991 6.401 -1.374 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.928 3.497 -2.636 0.00 0.00 H+0 HETATM 122 H UNK 0 0.108 3.713 -0.063 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.542 5.764 -0.653 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.757 7.609 -3.365 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.140 7.505 -1.639 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.428 7.726 -2.218 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.580 4.725 0.122 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.882 6.127 0.859 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.816 4.707 1.379 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.374 5.163 2.249 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.993 2.203 -0.104 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.919 2.458 1.313 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.925 3.706 2.297 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.949 1.537 3.008 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.544 2.019 3.615 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.355 0.674 2.370 0.00 0.00 H+0 HETATM 137 H UNK 0 -6.170 3.297 -0.115 0.00 0.00 H+0 HETATM 138 H UNK 0 -8.236 3.457 1.313 0.00 0.00 H+0 HETATM 139 H UNK 0 -8.053 1.154 2.871 0.00 0.00 H+0 HETATM 140 H UNK 0 -8.735 -0.603 1.519 0.00 0.00 H+0 HETATM 141 H UNK 0 -8.169 0.019 -1.127 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.021 1.502 -1.878 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.546 0.496 -1.655 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.903 -0.114 -2.636 0.00 0.00 H+0 CONECT 1 2 66 67 68 CONECT 2 1 3 CONECT 3 2 4 64 69 CONECT 4 3 5 70 71 CONECT 5 4 6 12 72 CONECT 6 5 7 73 74 CONECT 7 6 8 75 76 CONECT 8 7 9 10 77 CONECT 9 8 78 79 80 CONECT 10 8 11 12 13 CONECT 11 10 81 CONECT 12 10 5 CONECT 13 10 14 15 CONECT 14 13 CONECT 15 13 16 17 CONECT 16 15 CONECT 17 15 18 22 CONECT 18 17 19 82 83 CONECT 19 18 20 84 85 CONECT 20 19 21 86 87 CONECT 21 20 22 88 89 CONECT 22 21 23 17 90 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 CONECT 26 25 27 39 91 CONECT 27 26 28 29 92 CONECT 28 27 93 94 95 CONECT 29 27 30 96 97 CONECT 30 29 31 38 98 CONECT 31 30 32 99 100 CONECT 32 31 33 101 102 CONECT 33 32 34 35 103 CONECT 34 33 104 CONECT 35 33 36 38 105 CONECT 36 35 37 CONECT 37 36 106 107 108 CONECT 38 35 30 109 110 CONECT 39 26 40 111 112 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 44 113 CONECT 43 42 114 115 116 CONECT 44 42 45 117 CONECT 45 44 46 47 CONECT 46 45 118 119 120 CONECT 47 45 48 49 121 CONECT 48 47 122 CONECT 49 47 50 52 123 CONECT 50 49 51 CONECT 51 50 124 125 126 CONECT 52 49 53 54 CONECT 53 52 CONECT 54 52 55 56 127 CONECT 55 54 128 129 130 CONECT 56 54 57 131 132 CONECT 57 56 58 59 133 CONECT 58 57 134 135 136 CONECT 59 57 60 137 CONECT 60 59 61 138 CONECT 61 60 62 139 CONECT 62 61 63 140 CONECT 63 62 64 141 CONECT 64 63 65 3 CONECT 65 64 142 143 144 CONECT 66 1 CONECT 67 1 CONECT 68 1 CONECT 69 3 CONECT 70 4 CONECT 71 4 CONECT 72 5 CONECT 73 6 CONECT 74 6 CONECT 75 7 CONECT 76 7 CONECT 77 8 CONECT 78 9 CONECT 79 9 CONECT 80 9 CONECT 81 11 CONECT 82 18 CONECT 83 18 CONECT 84 19 CONECT 85 19 CONECT 86 20 CONECT 87 20 CONECT 88 21 CONECT 89 21 CONECT 90 22 CONECT 91 26 CONECT 92 27 CONECT 93 28 CONECT 94 28 CONECT 95 28 CONECT 96 29 CONECT 97 29 CONECT 98 30 CONECT 99 31 CONECT 100 31 CONECT 101 32 CONECT 102 32 CONECT 103 33 CONECT 104 34 CONECT 105 35 CONECT 106 37 CONECT 107 37 CONECT 108 37 CONECT 109 38 CONECT 110 38 CONECT 111 39 CONECT 112 39 CONECT 113 42 CONECT 114 43 CONECT 115 43 CONECT 116 43 CONECT 117 44 CONECT 118 46 CONECT 119 46 CONECT 120 46 CONECT 121 47 CONECT 122 48 CONECT 123 49 CONECT 124 51 CONECT 125 51 CONECT 126 51 CONECT 127 54 CONECT 128 55 CONECT 129 55 CONECT 130 55 CONECT 131 56 CONECT 132 56 CONECT 133 57 CONECT 134 58 CONECT 135 58 CONECT 136 58 CONECT 137 59 CONECT 138 60 CONECT 139 61 CONECT 140 62 CONECT 141 63 CONECT 142 65 CONECT 143 65 CONECT 144 65 MASTER 0 0 0 0 0 0 0 0 144 0 294 0 END SMILES for NP0003472 (Rapamycin)[H]O[C@]1([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])OC(=O)[C@@]3([H])N(C(=O)C(=O)[C@]4(O[H])O[C@@]([H])(C([H])([H])C([H])([H])[C@@]4([H])C([H])([H])[H])C([H])([H])[C@]([H])(OC([H])([H])[H])\C(=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C(=O)[C@]([H])(OC([H])([H])[H])[C@]([H])(O[H])\C(=C([H])/[C@]([H])(C(=O)C2([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[C@@]1([H])OC([H])([H])[H] INCHI for NP0003472 (Rapamycin)InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11-,16-12-,31-17-,35-25-/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1 3D Structure for NP0003472 (Rapamycin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C51H79NO13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 914.1870 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 913.55514 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,9S,12S,15R,16Z,18R,19R,21R,23S,24Z,26Z,28Z,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,9S,12S,15R,16Z,18R,19R,21R,23S,24Z,26Z,28Z,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)/[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C/C=C\C=C(C)/[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11-,16-12-,31-17-,35-25-/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QFJCIRLUMZQUOT-BLBZBZKNSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA000414 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 24747223 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 71308609 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
