Showing NP-Card for scyptolin B (NP0031645)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 22:39:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:00:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0031645 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | scyptolin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Scyptolin B belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. scyptolin B is found in Scytonema hofmanni PCC 7110, Scytonema hofmanni PCC7110 and Scytonema hofmanni. scyptolin B was first documented in 2001 (PMID: 11730873). Based on a literature review very few articles have been published on Scyptolin B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0031645 (scyptolin B)
Mrv1652306202100393D
158160 0 0 0 0 999 V2000
-3.1880 -5.1188 4.8421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9650 -5.9693 4.5295 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7247 -5.1334 4.2266 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8486 -4.4230 2.8958 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7683 -5.0182 1.8241 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0866 -3.0770 2.9966 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2844 -2.2192 1.8366 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6921 -2.3785 1.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1094 -0.7597 2.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2420 -0.4142 3.4608 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8644 0.1380 1.2767 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9426 1.5903 1.4824 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2459 2.0790 2.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1618 2.8981 3.2478 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4654 1.6701 1.8470 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7783 2.0091 2.4167 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1959 3.4831 2.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2773 3.8119 1.6785 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2875 4.4151 2.6185 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4264 5.8663 2.4680 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7062 6.4859 3.0517 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8992 6.4030 4.5820 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7327 7.0150 5.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1929 4.9917 5.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1937 6.2798 0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5424 7.3553 0.5116 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3911 5.3913 0.3059 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0703 5.4830 -1.1078 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1910 6.6797 -1.4345 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3372 6.5324 -2.8479 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2148 5.2939 -2.9208 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6246 5.0949 -4.2554 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5830 4.0841 -2.4207 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4269 4.1269 -1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8387 3.0881 -0.9402 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0277 2.7390 -2.8863 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5614 2.5680 -3.0726 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0104 2.0571 -4.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0553 1.6272 -2.0947 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1523 2.3816 -4.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1313 3.2646 -4.9418 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3019 1.0706 -4.2922 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1021 0.7906 -5.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0510 -0.0544 -3.3771 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0833 -1.4358 -4.0784 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5620 -2.5614 -3.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9296 -2.7930 -2.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3532 -3.8009 -2.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4163 -4.5607 -1.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8995 -5.4745 -0.5392 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0535 -4.3580 -1.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1327 -5.3045 -0.8199 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.3715 -3.3670 -2.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8905 -0.1199 -2.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4772 -0.4582 -1.0315 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2305 0.0390 -2.4001 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2587 -0.3971 -1.4501 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5677 -0.7772 -2.1809 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6493 -1.2484 -1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3286 -1.8793 -3.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5241 0.7076 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7755 1.8710 -0.6910 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4619 0.1829 0.8385 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8827 1.0214 1.9472 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2246 0.0469 3.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3338 2.0723 1.9411 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4873 3.5923 1.8787 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2877 1.5385 0.9751 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4823 1.1061 1.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8509 1.2133 2.6313 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3261 0.4976 0.3466 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2046 1.5825 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1289 -0.5908 0.8994 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5831 -1.7163 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2564 -2.5208 0.9162 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2162 -1.9145 -1.1821 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8400 -3.1778 -1.7703 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5186 -3.3228 -3.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4913 -4.5215 3.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0317 -5.7600 5.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9917 -4.4405 5.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7549 -6.6107 5.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1938 -6.6304 3.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5335 -4.4178 5.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1546 -5.7852 4.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1605 -2.6307 3.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5318 -2.4689 1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8218 -1.7732 0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9117 -3.4199 1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4474 -2.0538 1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5872 -0.2108 0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7857 1.9931 0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4528 1.0536 1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6720 1.9525 3.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4612 4.0660 3.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5607 6.2849 2.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7156 7.5532 2.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5924 6.0707 2.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7879 7.0079 4.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5074 8.0229 4.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8256 6.4079 5.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9796 7.0926 6.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5220 5.0246 6.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9928 4.5234 4.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3094 4.3484 5.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2849 4.4811 0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0144 5.5515 -1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6440 6.7531 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7599 7.6119 -1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9165 7.4169 -3.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4914 6.4621 -3.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1135 5.4556 -2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8318 4.7852 -4.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7408 2.0485 -2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1003 3.4959 -2.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6269 1.0518 -4.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7046 2.7273 -5.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1030 1.9722 -4.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9240 2.0293 -1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9608 0.1674 -5.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4810 1.7032 -5.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4731 0.2705 -6.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0514 0.1415 -2.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7400 -1.3871 -4.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9094 -1.7010 -4.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6760 -2.1915 -3.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4127 -3.9813 -1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2589 -5.5231 0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4369 -3.2110 -2.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5065 0.6368 -3.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8643 -1.2765 -0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9530 0.1049 -2.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3008 -2.0992 -0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5518 -1.5592 -1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9432 -0.4487 -0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2633 -2.1433 -3.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9328 -2.7861 -2.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6220 -1.5576 -3.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8175 1.5220 1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9826 -0.6711 2.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3451 -0.5377 3.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6077 0.5745 3.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5518 1.7173 2.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8581 4.1071 2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5270 3.8785 2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2435 3.9688 0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6551 0.0782 -0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5961 2.4013 -0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8217 1.1894 -1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8804 2.0089 0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3946 -0.5231 1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5535 -1.0415 -1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1251 -1.9759 -1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9285 -3.1549 -1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4741 -4.0597 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9663 -4.2391 -3.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9137 -2.4767 -3.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4382 -3.3731 -3.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
3 4 1 0 0 0 0
58 59 1 0 0 0 0
4 5 2 0 0 0 0
58 60 1 0 0 0 0
22 23 1 0 0 0 0
54 55 2 0 0 0 0
9 10 2 0 0 0 0
44 45 1 0 0 0 0
4 6 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
13 14 2 0 0 0 0
47 48 1 0 0 0 0
20 25 1 0 0 0 0
48 49 2 0 0 0 0
16 17 1 0 0 0 0
49 51 1 0 0 0 0
6 7 1 0 0 0 0
51 53 2 0 0 0 0
53 46 1 0 0 0 0
17 19 1 0 0 0 0
49 50 1 0 0 0 0
22 24 1 0 0 0 0
51 52 1 0 0 0 0
17 18 2 0 0 0 0
42 43 1 0 0 0 0
19 20 1 0 0 0 0
42 40 1 0 0 0 0
7 9 1 0 0 0 0
36 40 1 0 0 0 0
7 8 1 0 0 0 0
40 41 2 0 0 0 0
20 21 1 0 0 0 0
25 27 1 0 0 0 0
12 66 1 0 0 0 0
9 11 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
12 11 1 0 0 0 0
64 63 1 0 0 0 0
1 2 1 0 0 0 0
33 31 1 0 0 0 0
31 30 1 0 0 0 0
30 29 1 0 0 0 0
28 29 1 0 0 0 0
28 34 1 0 0 0 0
34 33 1 0 0 0 0
34 35 2 0 0 0 0
31 32 1 0 0 0 0
27 28 1 0 0 0 0
36 33 1 0 0 0 0
63 61 1 0 0 0 0
12 13 1 0 0 0 0
36 37 1 0 0 0 0
61 57 1 0 0 0 0
37 38 1 0 0 0 0
21 22 1 0 0 0 0
37 39 1 0 0 0 0
57 56 1 0 0 0 0
64 65 1 0 0 0 0
13 15 1 0 0 0 0
68 69 1 0 0 0 0
56 54 1 0 0 0 0
69 71 1 0 0 0 0
2 3 1 0 0 0 0
69 70 2 0 0 0 0
54 44 1 0 0 0 0
71 73 1 0 0 0 0
16 15 1 0 0 0 0
73 74 1 0 0 0 0
44 42 1 0 0 0 0
74 76 1 0 0 0 0
25 26 2 0 0 0 0
76 77 1 0 0 0 0
61 62 2 0 0 0 0
77 78 1 0 0 0 0
16 64 1 0 0 0 0
74 75 2 0 0 0 0
57 58 1 0 0 0 0
71 72 1 0 0 0 0
20 96 1 1 0 0 0
21 97 1 0 0 0 0
21 98 1 0 0 0 0
22 99 1 6 0 0 0
23100 1 0 0 0 0
23101 1 0 0 0 0
23102 1 0 0 0 0
24103 1 0 0 0 0
24104 1 0 0 0 0
24105 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
2 82 1 0 0 0 0
2 83 1 0 0 0 0
3 84 1 0 0 0 0
3 85 1 0 0 0 0
6 86 1 0 0 0 0
7 87 1 6 0 0 0
11 91 1 0 0 0 0
12 92 1 6 0 0 0
15 93 1 0 0 0 0
16 94 1 1 0 0 0
64139 1 6 0 0 0
19 95 1 0 0 0 0
8 88 1 0 0 0 0
8 89 1 0 0 0 0
8 90 1 0 0 0 0
66143 1 1 0 0 0
67144 1 0 0 0 0
67145 1 0 0 0 0
67146 1 0 0 0 0
57131 1 1 0 0 0
56130 1 0 0 0 0
44123 1 1 0 0 0
58132 1 6 0 0 0
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50128 1 0 0 0 0
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36114 1 1 0 0 0
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28107 1 6 0 0 0
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30110 1 0 0 0 0
30111 1 0 0 0 0
31112 1 1 0 0 0
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47126 1 0 0 0 0
37115 1 1 0 0 0
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78156 1 0 0 0 0
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72148 1 0 0 0 0
72149 1 0 0 0 0
72150 1 0 0 0 0
M END
3D MOL for NP0031645 (scyptolin B)
RDKit 3D
158160 0 0 0 0 0 0 0 0999 V2000
-3.1880 -5.1188 4.8421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9650 -5.9693 4.5295 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7247 -5.1334 4.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8486 -4.4230 2.8958 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7683 -5.0182 1.8241 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0866 -3.0770 2.9966 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2844 -2.2192 1.8366 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6921 -2.3785 1.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1094 -0.7597 2.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2420 -0.4142 3.4608 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8644 0.1380 1.2767 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9426 1.5903 1.4824 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2459 2.0790 2.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1618 2.8981 3.2478 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4654 1.6701 1.8470 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7783 2.0091 2.4167 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1959 3.4831 2.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2773 3.8119 1.6785 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2875 4.4151 2.6185 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4264 5.8663 2.4680 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7062 6.4859 3.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8992 6.4030 4.5820 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7327 7.0150 5.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1929 4.9917 5.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1937 6.2798 0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5424 7.3553 0.5116 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3911 5.3913 0.3059 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0703 5.4830 -1.1078 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1910 6.6797 -1.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3372 6.5324 -2.8479 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2148 5.2939 -2.9208 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6246 5.0949 -4.2554 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5830 4.0841 -2.4207 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4269 4.1269 -1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8387 3.0881 -0.9402 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0277 2.7390 -2.8863 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5614 2.5680 -3.0726 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0104 2.0571 -4.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0553 1.6272 -2.0947 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1523 2.3816 -4.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1313 3.2646 -4.9418 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3019 1.0706 -4.2922 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1021 0.7906 -5.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0510 -0.0544 -3.3771 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0833 -1.4358 -4.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5620 -2.5614 -3.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9296 -2.7930 -2.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3532 -3.8009 -2.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4163 -4.5607 -1.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8995 -5.4745 -0.5392 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0535 -4.3580 -1.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1327 -5.3045 -0.8199 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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72150 1 0
M END
3D SDF for NP0031645 (scyptolin B)
Mrv1652306202100393D
158160 0 0 0 0 999 V2000
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2.7783 2.0091 2.4167 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.8217 1.1894 -1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8804 2.0089 0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4382 -3.3731 -3.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
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58 59 1 0 0 0 0
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22 23 1 0 0 0 0
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4 6 1 0 0 0 0
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20 25 1 0 0 0 0
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49 51 1 0 0 0 0
6 7 1 0 0 0 0
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53 46 1 0 0 0 0
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49 50 1 0 0 0 0
22 24 1 0 0 0 0
51 52 1 0 0 0 0
17 18 2 0 0 0 0
42 43 1 0 0 0 0
19 20 1 0 0 0 0
42 40 1 0 0 0 0
7 9 1 0 0 0 0
36 40 1 0 0 0 0
7 8 1 0 0 0 0
40 41 2 0 0 0 0
20 21 1 0 0 0 0
25 27 1 0 0 0 0
12 66 1 0 0 0 0
9 11 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
12 11 1 0 0 0 0
64 63 1 0 0 0 0
1 2 1 0 0 0 0
33 31 1 0 0 0 0
31 30 1 0 0 0 0
30 29 1 0 0 0 0
28 29 1 0 0 0 0
28 34 1 0 0 0 0
34 33 1 0 0 0 0
34 35 2 0 0 0 0
31 32 1 0 0 0 0
27 28 1 0 0 0 0
36 33 1 0 0 0 0
63 61 1 0 0 0 0
12 13 1 0 0 0 0
36 37 1 0 0 0 0
61 57 1 0 0 0 0
37 38 1 0 0 0 0
21 22 1 0 0 0 0
37 39 1 0 0 0 0
57 56 1 0 0 0 0
64 65 1 0 0 0 0
13 15 1 0 0 0 0
68 69 1 0 0 0 0
56 54 1 0 0 0 0
69 71 1 0 0 0 0
2 3 1 0 0 0 0
69 70 2 0 0 0 0
54 44 1 0 0 0 0
71 73 1 0 0 0 0
16 15 1 0 0 0 0
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44 42 1 0 0 0 0
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25 26 2 0 0 0 0
76 77 1 0 0 0 0
61 62 2 0 0 0 0
77 78 1 0 0 0 0
16 64 1 0 0 0 0
74 75 2 0 0 0 0
57 58 1 0 0 0 0
71 72 1 0 0 0 0
20 96 1 1 0 0 0
21 97 1 0 0 0 0
21 98 1 0 0 0 0
22 99 1 6 0 0 0
23100 1 0 0 0 0
23101 1 0 0 0 0
23102 1 0 0 0 0
24103 1 0 0 0 0
24104 1 0 0 0 0
24105 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
2 82 1 0 0 0 0
2 83 1 0 0 0 0
3 84 1 0 0 0 0
3 85 1 0 0 0 0
6 86 1 0 0 0 0
7 87 1 6 0 0 0
11 91 1 0 0 0 0
12 92 1 6 0 0 0
15 93 1 0 0 0 0
16 94 1 1 0 0 0
64139 1 6 0 0 0
19 95 1 0 0 0 0
8 88 1 0 0 0 0
8 89 1 0 0 0 0
8 90 1 0 0 0 0
66143 1 1 0 0 0
67144 1 0 0 0 0
67145 1 0 0 0 0
67146 1 0 0 0 0
57131 1 1 0 0 0
56130 1 0 0 0 0
44123 1 1 0 0 0
58132 1 6 0 0 0
59133 1 0 0 0 0
59134 1 0 0 0 0
59135 1 0 0 0 0
60136 1 0 0 0 0
60137 1 0 0 0 0
60138 1 0 0 0 0
45124 1 0 0 0 0
45125 1 0 0 0 0
48127 1 0 0 0 0
53129 1 0 0 0 0
50128 1 0 0 0 0
43120 1 0 0 0 0
43121 1 0 0 0 0
43122 1 0 0 0 0
36114 1 1 0 0 0
27106 1 0 0 0 0
28107 1 6 0 0 0
29108 1 0 0 0 0
29109 1 0 0 0 0
30110 1 0 0 0 0
30111 1 0 0 0 0
31112 1 1 0 0 0
32113 1 0 0 0 0
47126 1 0 0 0 0
37115 1 1 0 0 0
38116 1 0 0 0 0
38117 1 0 0 0 0
38118 1 0 0 0 0
39119 1 0 0 0 0
65140 1 0 0 0 0
65141 1 0 0 0 0
65142 1 0 0 0 0
71147 1 6 0 0 0
73151 1 0 0 0 0
76152 1 0 0 0 0
76153 1 0 0 0 0
77154 1 0 0 0 0
77155 1 0 0 0 0
78156 1 0 0 0 0
78157 1 0 0 0 0
78158 1 0 0 0 0
72148 1 0 0 0 0
72149 1 0 0 0 0
72150 1 0 0 0 0
M END
> <DATABASE_ID>
NP0031645
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1Cl)C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N2C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C52H80ClN9O16/c1-13-15-37(65)54-26(7)44(68)59-42(29(10)77-51(75)27(8)55-38(66)16-14-2)48(72)60-41-30(11)78-52(76)40(25(5)6)58-46(70)35(23-31-17-19-36(64)32(53)22-31)61(12)50(74)43(28(9)63)62-39(67)20-18-33(49(62)73)56-45(69)34(21-24(3)4)57-47(41)71/h17,19,22,24-30,33-35,39-43,63-64,67H,13-16,18,20-21,23H2,1-12H3,(H,54,65)(H,55,66)(H,56,69)(H,57,71)(H,58,70)(H,59,68)(H,60,72)/t26-,27-,28+,29+,30+,33+,34-,35-,39+,40-,41-,42-,43-/m0/s1
> <INCHI_KEY>
KEOLGCFLKHISHR-GKAFCXIKSA-N
> <FORMULA>
C52H80ClN9O16
> <MOLECULAR_WEIGHT>
1122.71
> <EXACT_MASS>
1121.5411552
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
158
> <JCHEM_AVERAGE_POLARIZABILITY>
114.43117827301337
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2R)-1-[(2S)-2-butanamidopropanamido]-1-{[(2S,5S,8S,11R,12S,15S,18R,21R)-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}propan-2-yl (2S)-2-butanamidopropanoate
> <ALOGPS_LOGP>
2.18
> <JCHEM_LOGP>
0.45461137833333476
> <ALOGPS_LOGS>
-4.19
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.201456887780923
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.938851336037326
> <JCHEM_PKA_STRONGEST_BASIC>
-6.727683259423778
> <JCHEM_POLAR_SURFACE_AREA>
357.60999999999996
> <JCHEM_REFRACTIVITY>
278.1229000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.24e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R)-1-[(2S)-2-butanamidopropanamido]-1-{[(2S,5S,8S,11R,12S,15S,18R,21R)-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-8-isopropyl-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}propan-2-yl (2S)-2-butanamidopropanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0031645 (scyptolin B)
RDKit 3D
158160 0 0 0 0 0 0 0 0999 V2000
-3.1880 -5.1188 4.8421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9650 -5.9693 4.5295 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7247 -5.1334 4.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8486 -4.4230 2.8958 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7683 -5.0182 1.8241 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0866 -3.0770 2.9966 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2844 -2.2192 1.8366 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6921 -2.3785 1.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1094 -0.7597 2.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2420 -0.4142 3.4608 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8644 0.1380 1.2767 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9426 1.5903 1.4824 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2459 2.0790 2.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1618 2.8981 3.2478 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4654 1.6701 1.8470 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7783 2.0091 2.4167 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1959 3.4831 2.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2773 3.8119 1.6785 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2875 4.4151 2.6185 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4264 5.8663 2.4680 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7062 6.4859 3.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8992 6.4030 4.5820 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7327 7.0150 5.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1929 4.9917 5.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1937 6.2798 0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5424 7.3553 0.5116 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3911 5.3913 0.3059 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0703 5.4830 -1.1078 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1910 6.6797 -1.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3372 6.5324 -2.8479 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2148 5.2939 -2.9208 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6246 5.0949 -4.2554 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5830 4.0841 -2.4207 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4269 4.1269 -1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8387 3.0881 -0.9402 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0277 2.7390 -2.8863 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5614 2.5680 -3.0726 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.1523 2.3816 -4.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1313 3.2646 -4.9418 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3019 1.0706 -4.2922 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1021 0.7906 -5.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0510 -0.0544 -3.3771 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0833 -1.4358 -4.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5620 -2.5614 -3.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9296 -2.7930 -2.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3532 -3.8009 -2.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8995 -5.4745 -0.5392 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0535 -4.3580 -1.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1327 -5.3045 -0.8199 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.3715 -3.3670 -2.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8905 -0.1199 -2.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4772 -0.4582 -1.0315 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2305 0.0390 -2.4001 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2587 -0.3971 -1.4501 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5677 -0.7772 -2.1809 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6493 -1.2484 -1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3286 -1.8793 -3.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5241 0.7076 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7755 1.8710 -0.6910 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4619 0.1829 0.8385 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8827 1.0214 1.9472 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2246 0.0469 3.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3338 2.0723 1.9411 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4873 3.5923 1.8787 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2877 1.5385 0.9751 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4823 1.1061 1.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8509 1.2133 2.6313 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3261 0.4976 0.3466 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2046 1.5825 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1289 -0.5908 0.8994 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5831 -1.7163 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2564 -2.5208 0.9162 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2162 -1.9145 -1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8400 -3.1778 -1.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5186 -3.3228 -3.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4913 -4.5215 3.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0317 -5.7600 5.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7549 -6.6107 5.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1938 -6.6304 3.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5335 -4.4178 5.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1546 -5.7852 4.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1605 -2.6307 3.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5318 -2.4689 1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9117 -3.4199 1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4474 -2.0538 1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7857 1.9931 0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4528 1.0536 1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6720 1.9525 3.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4612 4.0660 3.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5607 6.2849 2.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7156 7.5532 2.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5924 6.0707 2.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7879 7.0079 4.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5074 8.0229 4.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8256 6.4079 5.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9796 7.0926 6.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5220 5.0246 6.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9928 4.5234 4.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3094 4.3484 5.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2849 4.4811 0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0144 5.5515 -1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6440 6.7531 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7599 7.6119 -1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9165 7.4169 -3.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4914 6.4621 -3.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1135 5.4556 -2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8318 4.7852 -4.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9608 0.1674 -5.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4810 1.7032 -5.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4731 0.2705 -6.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9094 -1.7010 -4.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2589 -5.5231 0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4369 -3.2110 -2.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5065 0.6368 -3.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8643 -1.2765 -0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9530 0.1049 -2.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3008 -2.0992 -0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5518 -1.5592 -1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.6220 -1.5576 -3.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8175 1.5220 1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9826 -0.6711 2.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3451 -0.5377 3.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6077 0.5745 3.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4382 -3.3731 -3.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
3 4 1 0
58 59 1 0
4 5 2 0
58 60 1 0
22 23 1 0
54 55 2 0
9 10 2 0
44 45 1 0
4 6 1 0
45 46 1 0
46 47 2 0
13 14 2 0
47 48 1 0
20 25 1 0
48 49 2 0
16 17 1 0
49 51 1 0
6 7 1 0
51 53 2 0
53 46 1 0
17 19 1 0
49 50 1 0
22 24 1 0
51 52 1 0
17 18 2 0
42 43 1 0
19 20 1 0
42 40 1 0
7 9 1 0
36 40 1 0
7 8 1 0
40 41 2 0
20 21 1 0
25 27 1 0
12 66 1 0
9 11 1 0
66 67 1 0
66 68 1 0
12 11 1 0
64 63 1 0
1 2 1 0
33 31 1 0
31 30 1 0
30 29 1 0
28 29 1 0
28 34 1 0
34 33 1 0
34 35 2 0
31 32 1 0
27 28 1 0
36 33 1 0
63 61 1 0
12 13 1 0
36 37 1 0
61 57 1 0
37 38 1 0
21 22 1 0
37 39 1 0
57 56 1 0
64 65 1 0
13 15 1 0
68 69 1 0
56 54 1 0
69 71 1 0
2 3 1 0
69 70 2 0
54 44 1 0
71 73 1 0
16 15 1 0
73 74 1 0
44 42 1 0
74 76 1 0
25 26 2 0
76 77 1 0
61 62 2 0
77 78 1 0
16 64 1 0
74 75 2 0
57 58 1 0
71 72 1 0
20 96 1 1
21 97 1 0
21 98 1 0
22 99 1 6
23100 1 0
23101 1 0
23102 1 0
24103 1 0
24104 1 0
24105 1 0
1 79 1 0
1 80 1 0
1 81 1 0
2 82 1 0
2 83 1 0
3 84 1 0
3 85 1 0
6 86 1 0
7 87 1 6
11 91 1 0
12 92 1 6
15 93 1 0
16 94 1 1
64139 1 6
19 95 1 0
8 88 1 0
8 89 1 0
8 90 1 0
66143 1 1
67144 1 0
67145 1 0
67146 1 0
57131 1 1
56130 1 0
44123 1 1
58132 1 6
59133 1 0
59134 1 0
59135 1 0
60136 1 0
60137 1 0
60138 1 0
45124 1 0
45125 1 0
48127 1 0
53129 1 0
50128 1 0
43120 1 0
43121 1 0
43122 1 0
36114 1 1
27106 1 0
28107 1 6
29108 1 0
29109 1 0
30110 1 0
30111 1 0
31112 1 1
32113 1 0
47126 1 0
37115 1 1
38116 1 0
38117 1 0
38118 1 0
39119 1 0
65140 1 0
65141 1 0
65142 1 0
71147 1 6
73151 1 0
76152 1 0
76153 1 0
77154 1 0
77155 1 0
78156 1 0
78157 1 0
78158 1 0
72148 1 0
72149 1 0
72150 1 0
M END
PDB for NP0031645 (scyptolin B)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -3.188 -5.119 4.842 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.965 -5.969 4.529 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.725 -5.133 4.227 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.849 -4.423 2.896 0.00 0.00 C+0 HETATM 5 O UNK 0 -0.768 -5.018 1.824 0.00 0.00 O+0 HETATM 6 N UNK 0 -1.087 -3.077 2.997 0.00 0.00 N+0 HETATM 7 C UNK 0 -1.284 -2.219 1.837 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.692 -2.378 1.269 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.109 -0.760 2.288 0.00 0.00 C+0 HETATM 10 O UNK 0 -1.242 -0.414 3.461 0.00 0.00 O+0 HETATM 11 N UNK 0 -0.864 0.138 1.277 0.00 0.00 N+0 HETATM 12 C UNK 0 -0.943 1.590 1.482 0.00 0.00 C+0 HETATM 13 C UNK 0 0.246 2.079 2.337 0.00 0.00 C+0 HETATM 14 O UNK 0 0.162 2.898 3.248 0.00 0.00 O+0 HETATM 15 N UNK 0 1.465 1.670 1.847 0.00 0.00 N+0 HETATM 16 C UNK 0 2.778 2.009 2.417 0.00 0.00 C+0 HETATM 17 C UNK 0 3.196 3.483 2.154 0.00 0.00 C+0 HETATM 18 O UNK 0 4.277 3.812 1.679 0.00 0.00 O+0 HETATM 19 N UNK 0 2.288 4.415 2.619 0.00 0.00 N+0 HETATM 20 C UNK 0 2.426 5.866 2.468 0.00 0.00 C+0 HETATM 21 C UNK 0 3.706 6.486 3.052 0.00 0.00 C+0 HETATM 22 C UNK 0 3.899 6.403 4.582 0.00 0.00 C+0 HETATM 23 C UNK 0 2.733 7.015 5.358 0.00 0.00 C+0 HETATM 24 C UNK 0 4.193 4.992 5.088 0.00 0.00 C+0 HETATM 25 C UNK 0 2.194 6.280 0.988 0.00 0.00 C+0 HETATM 26 O UNK 0 2.542 7.355 0.512 0.00 0.00 O+0 HETATM 27 N UNK 0 1.391 5.391 0.306 0.00 0.00 N+0 HETATM 28 C UNK 0 1.070 5.483 -1.108 0.00 0.00 C+0 HETATM 29 C UNK 0 0.191 6.680 -1.435 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.337 6.532 -2.848 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.215 5.294 -2.921 0.00 0.00 C+0 HETATM 32 O UNK 0 -1.625 5.095 -4.255 0.00 0.00 O+0 HETATM 33 N UNK 0 -0.583 4.084 -2.421 0.00 0.00 N+0 HETATM 34 C UNK 0 0.427 4.127 -1.471 0.00 0.00 C+0 HETATM 35 O UNK 0 0.839 3.088 -0.940 0.00 0.00 O+0 HETATM 36 C UNK 0 -1.028 2.739 -2.886 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.561 2.568 -3.073 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.010 2.057 -4.436 0.00 0.00 C+0 HETATM 39 O UNK 0 -3.055 1.627 -2.095 0.00 0.00 O+0 HETATM 40 C UNK 0 -0.152 2.382 -4.121 0.00 0.00 C+0 HETATM 41 O UNK 0 0.131 3.265 -4.942 0.00 0.00 O+0 HETATM 42 N UNK 0 0.302 1.071 -4.292 0.00 0.00 N+0 HETATM 43 C UNK 0 1.102 0.791 -5.485 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.051 -0.054 -3.377 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.083 -1.436 -4.078 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.562 -2.561 -3.192 0.00 0.00 C+0 HETATM 47 C UNK 0 -1.930 -2.793 -2.996 0.00 0.00 C+0 HETATM 48 C UNK 0 -2.353 -3.801 -2.127 0.00 0.00 C+0 HETATM 49 C UNK 0 -1.416 -4.561 -1.432 0.00 0.00 C+0 HETATM 50 O UNK 0 -1.900 -5.474 -0.539 0.00 0.00 O+0 HETATM 51 C UNK 0 -0.054 -4.358 -1.634 0.00 0.00 C+0 HETATM 52 Cl UNK 0 1.133 -5.305 -0.820 0.00 0.00 Cl+0 HETATM 53 C UNK 0 0.372 -3.367 -2.518 0.00 0.00 C+0 HETATM 54 C UNK 0 0.891 -0.120 -2.143 0.00 0.00 C+0 HETATM 55 O UNK 0 0.477 -0.458 -1.032 0.00 0.00 O+0 HETATM 56 N UNK 0 2.231 0.039 -2.400 0.00 0.00 N+0 HETATM 57 C UNK 0 3.259 -0.397 -1.450 0.00 0.00 C+0 HETATM 58 C UNK 0 4.568 -0.777 -2.181 0.00 0.00 C+0 HETATM 59 C UNK 0 5.649 -1.248 -1.201 0.00 0.00 C+0 HETATM 60 C UNK 0 4.329 -1.879 -3.221 0.00 0.00 C+0 HETATM 61 C UNK 0 3.524 0.708 -0.419 0.00 0.00 C+0 HETATM 62 O UNK 0 3.776 1.871 -0.691 0.00 0.00 O+0 HETATM 63 O UNK 0 3.462 0.183 0.839 0.00 0.00 O+0 HETATM 64 C UNK 0 3.883 1.021 1.947 0.00 0.00 C+0 HETATM 65 C UNK 0 4.225 0.047 3.076 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.334 2.072 1.941 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.487 3.592 1.879 0.00 0.00 C+0 HETATM 68 O UNK 0 -3.288 1.539 0.975 0.00 0.00 O+0 HETATM 69 C UNK 0 -4.482 1.106 1.470 0.00 0.00 C+0 HETATM 70 O UNK 0 -4.851 1.213 2.631 0.00 0.00 O+0 HETATM 71 C UNK 0 -5.326 0.498 0.347 0.00 0.00 C+0 HETATM 72 C UNK 0 -6.205 1.583 -0.260 0.00 0.00 C+0 HETATM 73 N UNK 0 -6.129 -0.591 0.899 0.00 0.00 N+0 HETATM 74 C UNK 0 -6.583 -1.716 0.277 0.00 0.00 C+0 HETATM 75 O UNK 0 -7.256 -2.521 0.916 0.00 0.00 O+0 HETATM 76 C UNK 0 -6.216 -1.915 -1.182 0.00 0.00 C+0 HETATM 77 C UNK 0 -6.840 -3.178 -1.770 0.00 0.00 C+0 HETATM 78 C UNK 0 -6.519 -3.323 -3.249 0.00 0.00 C+0 HETATM 79 H UNK 0 -3.491 -4.521 3.977 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.032 -5.760 5.117 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.992 -4.441 5.678 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.755 -6.611 5.393 0.00 0.00 H+0 HETATM 83 H UNK 0 -2.194 -6.630 3.685 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.534 -4.418 5.034 0.00 0.00 H+0 HETATM 85 H UNK 0 0.155 -5.785 4.165 0.00 0.00 H+0 HETATM 86 H UNK 0 -1.161 -2.631 3.907 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.532 -2.469 1.081 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.822 -1.773 0.366 0.00 0.00 H+0 HETATM 89 H UNK 0 -2.912 -3.420 1.020 0.00 0.00 H+0 HETATM 90 H UNK 0 -3.447 -2.054 1.995 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.587 -0.211 0.356 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.786 1.993 0.477 0.00 0.00 H+0 HETATM 93 H UNK 0 1.453 1.054 1.041 0.00 0.00 H+0 HETATM 94 H UNK 0 2.672 1.952 3.509 0.00 0.00 H+0 HETATM 95 H UNK 0 1.461 4.066 3.109 0.00 0.00 H+0 HETATM 96 H UNK 0 1.561 6.285 2.996 0.00 0.00 H+0 HETATM 97 H UNK 0 3.716 7.553 2.790 0.00 0.00 H+0 HETATM 98 H UNK 0 4.592 6.071 2.558 0.00 0.00 H+0 HETATM 99 H UNK 0 4.788 7.008 4.809 0.00 0.00 H+0 HETATM 100 H UNK 0 2.507 8.023 4.994 0.00 0.00 H+0 HETATM 101 H UNK 0 1.826 6.408 5.274 0.00 0.00 H+0 HETATM 102 H UNK 0 2.980 7.093 6.422 0.00 0.00 H+0 HETATM 103 H UNK 0 4.522 5.025 6.132 0.00 0.00 H+0 HETATM 104 H UNK 0 4.993 4.523 4.505 0.00 0.00 H+0 HETATM 105 H UNK 0 3.309 4.348 5.050 0.00 0.00 H+0 HETATM 106 H UNK 0 1.285 4.481 0.745 0.00 0.00 H+0 HETATM 107 H UNK 0 2.014 5.551 -1.662 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.644 6.753 -0.726 0.00 0.00 H+0 HETATM 109 H UNK 0 0.760 7.612 -1.349 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.917 7.417 -3.138 0.00 0.00 H+0 HETATM 111 H UNK 0 0.491 6.462 -3.564 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.114 5.456 -2.315 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.832 4.785 -4.744 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.741 2.049 -2.091 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.100 3.496 -2.864 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.627 1.052 -4.637 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.705 2.727 -5.244 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.103 1.972 -4.462 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.924 2.029 -1.215 0.00 0.00 H+0 HETATM 120 H UNK 0 1.961 0.167 -5.225 0.00 0.00 H+0 HETATM 121 H UNK 0 1.481 1.703 -5.952 0.00 0.00 H+0 HETATM 122 H UNK 0 0.473 0.271 -6.213 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.051 0.142 -2.982 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.740 -1.387 -4.957 0.00 0.00 H+0 HETATM 125 H UNK 0 0.909 -1.701 -4.463 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.676 -2.192 -3.511 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.413 -3.981 -1.967 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.259 -5.523 0.211 0.00 0.00 H+0 HETATM 129 H UNK 0 1.437 -3.211 -2.666 0.00 0.00 H+0 HETATM 130 H UNK 0 2.506 0.637 -3.171 0.00 0.00 H+0 HETATM 131 H UNK 0 2.864 -1.276 -0.924 0.00 0.00 H+0 HETATM 132 H UNK 0 4.953 0.105 -2.709 0.00 0.00 H+0 HETATM 133 H UNK 0 5.301 -2.099 -0.606 0.00 0.00 H+0 HETATM 134 H UNK 0 6.552 -1.559 -1.739 0.00 0.00 H+0 HETATM 135 H UNK 0 5.943 -0.449 -0.514 0.00 0.00 H+0 HETATM 136 H UNK 0 5.263 -2.143 -3.727 0.00 0.00 H+0 HETATM 137 H UNK 0 3.933 -2.786 -2.751 0.00 0.00 H+0 HETATM 138 H UNK 0 3.622 -1.558 -3.992 0.00 0.00 H+0 HETATM 139 H UNK 0 4.817 1.522 1.672 0.00 0.00 H+0 HETATM 140 H UNK 0 4.983 -0.671 2.744 0.00 0.00 H+0 HETATM 141 H UNK 0 3.345 -0.538 3.369 0.00 0.00 H+0 HETATM 142 H UNK 0 4.608 0.575 3.955 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.552 1.717 2.954 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.858 4.107 2.608 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.527 3.878 2.073 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.244 3.969 0.879 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.655 0.078 -0.409 0.00 0.00 H+0 HETATM 148 H UNK 0 -5.596 2.401 -0.658 0.00 0.00 H+0 HETATM 149 H UNK 0 -6.822 1.189 -1.073 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.880 2.009 0.491 0.00 0.00 H+0 HETATM 151 H UNK 0 -6.395 -0.523 1.879 0.00 0.00 H+0 HETATM 152 H UNK 0 -6.553 -1.042 -1.750 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.125 -1.976 -1.259 0.00 0.00 H+0 HETATM 154 H UNK 0 -7.928 -3.155 -1.640 0.00 0.00 H+0 HETATM 155 H UNK 0 -6.474 -4.060 -1.231 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.966 -4.239 -3.646 0.00 0.00 H+0 HETATM 157 H UNK 0 -6.914 -2.477 -3.820 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.438 -3.373 -3.415 0.00 0.00 H+0 CONECT 1 2 79 80 81 CONECT 2 1 3 82 83 CONECT 3 4 2 84 85 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 86 CONECT 7 6 9 8 87 CONECT 8 7 88 89 90 CONECT 9 10 7 11 CONECT 10 9 CONECT 11 9 12 91 CONECT 12 66 11 13 92 CONECT 13 14 12 15 CONECT 14 13 CONECT 15 13 16 93 CONECT 16 17 15 64 94 CONECT 17 16 19 18 CONECT 18 17 CONECT 19 17 20 95 CONECT 20 25 19 21 96 CONECT 21 20 22 97 98 CONECT 22 23 24 21 99 CONECT 23 22 100 101 102 CONECT 24 22 103 104 105 CONECT 25 20 27 26 CONECT 26 25 CONECT 27 25 28 106 CONECT 28 29 34 27 107 CONECT 29 30 28 108 109 CONECT 30 31 29 110 111 CONECT 31 33 30 32 112 CONECT 32 31 113 CONECT 33 31 34 36 CONECT 34 28 33 35 CONECT 35 34 CONECT 36 40 33 37 114 CONECT 37 36 38 39 115 CONECT 38 37 116 117 118 CONECT 39 37 119 CONECT 40 42 36 41 CONECT 41 40 CONECT 42 43 40 44 CONECT 43 42 120 121 122 CONECT 44 45 54 42 123 CONECT 45 44 46 124 125 CONECT 46 45 47 53 CONECT 47 46 48 126 CONECT 48 47 49 127 CONECT 49 48 51 50 CONECT 50 49 128 CONECT 51 49 53 52 CONECT 52 51 CONECT 53 51 46 129 CONECT 54 55 56 44 CONECT 55 54 CONECT 56 57 54 130 CONECT 57 61 56 58 131 CONECT 58 59 60 57 132 CONECT 59 58 133 134 135 CONECT 60 58 136 137 138 CONECT 61 63 57 62 CONECT 62 61 CONECT 63 64 61 CONECT 64 63 65 16 139 CONECT 65 64 140 141 142 CONECT 66 12 67 68 143 CONECT 67 66 144 145 146 CONECT 68 66 69 CONECT 69 68 71 70 CONECT 70 69 CONECT 71 69 73 72 147 CONECT 72 71 148 149 150 CONECT 73 71 74 151 CONECT 74 73 76 75 CONECT 75 74 CONECT 76 74 77 152 153 CONECT 77 76 78 154 155 CONECT 78 77 156 157 158 CONECT 79 1 CONECT 80 1 CONECT 81 1 CONECT 82 2 CONECT 83 2 CONECT 84 3 CONECT 85 3 CONECT 86 6 CONECT 87 7 CONECT 88 8 CONECT 89 8 CONECT 90 8 CONECT 91 11 CONECT 92 12 CONECT 93 15 CONECT 94 16 CONECT 95 19 CONECT 96 20 CONECT 97 21 CONECT 98 21 CONECT 99 22 CONECT 100 23 CONECT 101 23 CONECT 102 23 CONECT 103 24 CONECT 104 24 CONECT 105 24 CONECT 106 27 CONECT 107 28 CONECT 108 29 CONECT 109 29 CONECT 110 30 CONECT 111 30 CONECT 112 31 CONECT 113 32 CONECT 114 36 CONECT 115 37 CONECT 116 38 CONECT 117 38 CONECT 118 38 CONECT 119 39 CONECT 120 43 CONECT 121 43 CONECT 122 43 CONECT 123 44 CONECT 124 45 CONECT 125 45 CONECT 126 47 CONECT 127 48 CONECT 128 50 CONECT 129 53 CONECT 130 56 CONECT 131 57 CONECT 132 58 CONECT 133 59 CONECT 134 59 CONECT 135 59 CONECT 136 60 CONECT 137 60 CONECT 138 60 CONECT 139 64 CONECT 140 65 CONECT 141 65 CONECT 142 65 CONECT 143 66 CONECT 144 67 CONECT 145 67 CONECT 146 67 CONECT 147 71 CONECT 148 72 CONECT 149 72 CONECT 150 72 CONECT 151 73 CONECT 152 76 CONECT 153 76 CONECT 154 77 CONECT 155 77 CONECT 156 78 CONECT 157 78 CONECT 158 78 MASTER 0 0 0 0 0 0 0 0 158 0 320 0 END SMILES for NP0031645 (scyptolin B)[H]OC1=C([H])C([H])=C(C([H])=C1Cl)C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N2C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0031645 (scyptolin B)InChI=1S/C52H80ClN9O16/c1-13-15-37(65)54-26(7)44(68)59-42(29(10)77-51(75)27(8)55-38(66)16-14-2)48(72)60-41-30(11)78-52(76)40(25(5)6)58-46(70)35(23-31-17-19-36(64)32(53)22-31)61(12)50(74)43(28(9)63)62-39(67)20-18-33(49(62)73)56-45(69)34(21-24(3)4)57-47(41)71/h17,19,22,24-30,33-35,39-43,63-64,67H,13-16,18,20-21,23H2,1-12H3,(H,54,65)(H,55,66)(H,56,69)(H,57,71)(H,58,70)(H,59,68)(H,60,72)/t26-,27-,28+,29+,30+,33+,34-,35-,39+,40-,41-,42-,43-/m0/s1 3D Structure for NP0031645 (scyptolin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C52H80ClN9O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1122.7100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1121.54116 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2R)-1-[(2S)-2-butanamidopropanamido]-1-{[(2S,5S,8S,11R,12S,15S,18R,21R)-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}propan-2-yl (2S)-2-butanamidopropanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,2R)-1-[(2S)-2-butanamidopropanamido]-1-{[(2S,5S,8S,11R,12S,15S,18R,21R)-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-8-isopropyl-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}propan-2-yl (2S)-2-butanamidopropanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC1=C([H])C([H])=C(C([H])=C1Cl)C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N2C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H80ClN9O16/c1-13-15-37(65)54-26(7)44(68)59-42(29(10)77-51(75)27(8)55-38(66)16-14-2)48(72)60-41-30(11)78-52(76)40(25(5)6)58-46(70)35(23-31-17-19-36(64)32(53)22-31)61(12)50(74)43(28(9)63)62-39(67)20-18-33(49(62)73)56-45(69)34(21-24(3)4)57-47(41)71/h17,19,22,24-30,33-35,39-43,63-64,67H,13-16,18,20-21,23H2,1-12H3,(H,54,65)(H,55,66)(H,56,69)(H,57,71)(H,58,70)(H,59,68)(H,60,72)/t26-,27-,28+,29+,30+,33+,34-,35-,39+,40-,41-,42-,43-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KEOLGCFLKHISHR-GKAFCXIKSA-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 cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 12967815 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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