Showing NP-Card for Symplocin A (NP0010657)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 20:06:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:06:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0010657 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Symplocin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Symplocin A is found in Symploca. Symplocin A was first documented in 2012 (PMID: 22360587). Based on a literature review very few articles have been published on SYMPLOCIN A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0010657 (Symplocin A)
Mrv1652307012121333D
164166 0 0 0 0 999 V2000
14.9035 -0.9063 0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1862 0.4240 1.1021 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7152 0.3024 0.8910 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5133 -0.2209 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0146 -0.5007 1.8972 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5314 -0.6256 1.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7646 -0.8514 2.5093 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1305 -0.5033 0.2892 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7291 -0.6609 -0.0767 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2078 0.6484 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9765 1.6626 -0.6628 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8790 0.8422 -0.9005 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3099 2.0711 -1.3639 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2771 2.1865 -2.8862 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6811 2.1393 -3.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3128 0.9940 -3.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6248 1.0058 -4.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3438 2.1759 -4.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6758 2.2437 -4.6692 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7496 3.3487 -3.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4288 3.3253 -3.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9683 2.1944 -0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8374 1.9757 0.4312 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8427 2.5243 -1.5841 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5650 2.5884 -0.8047 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4082 2.9613 -1.6475 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6040 4.1919 -2.2836 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3825 1.2238 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1712 0.3137 -0.5827 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3073 0.9397 0.6909 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2696 -0.3715 1.2112 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1520 -0.3792 2.5333 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6125 0.5626 3.5521 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5377 0.4203 4.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7182 2.0366 3.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1264 -1.2041 1.4950 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6313 -2.4857 1.9080 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0402 -1.4092 0.6768 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9956 -0.3430 0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8357 0.8282 0.7911 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1939 -0.6350 -0.3188 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2668 0.3006 -0.5807 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5685 -0.4023 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5113 -1.6733 -0.1768 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8102 0.2370 -0.2461 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9619 -0.6559 -0.0067 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2167 0.0933 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1766 1.3285 0.0860 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4517 -0.6308 0.3520 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3720 -2.0608 0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6082 0.1570 0.6878 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.0222 -0.2442 2.0899 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.2262 0.4955 2.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0180 1.7043 3.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0979 2.4141 3.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3989 1.9275 3.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.5732 0.7143 2.8804 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4894 0.0109 2.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6690 0.1300 -0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9447 1.3237 -0.7827 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.4878 -0.8721 -0.8005 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.5454 -0.6047 -1.8459 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.7337 -1.1920 -1.0682 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.1647 -2.4653 -0.4932 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.6353 -2.2795 -0.5671 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.1361 -3.1066 -1.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5304 -2.5979 -2.6363 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3378 -4.4912 -1.7006 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9025 -5.3462 -2.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1823 0.6247 -2.0850 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3586 -0.6137 -2.9288 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7904 1.1519 -2.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6552 -1.7772 -1.0608 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2544 -3.0164 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2625 -2.1740 -1.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1136 -0.1053 3.2282 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2603 -0.1317 4.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2125 1.0065 3.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3890 -1.7349 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1320 -1.1836 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8961 -0.8009 1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5832 1.0351 0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4352 0.9107 2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3105 1.3548 0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8039 0.4694 -1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1838 -1.2805 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4590 -0.1840 -1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3414 -1.6027 1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1988 -0.9123 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2248 0.0138 -0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0198 2.9087 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7258 1.3361 -3.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8373 3.1737 -3.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8090 0.0346 -3.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1527 0.1009 -4.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1877 1.4311 -4.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2939 4.2701 -3.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9686 4.2488 -3.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8440 2.7177 -2.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7391 3.2948 0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4844 3.0419 -0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1691 2.2086 -2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9815 4.8475 -1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6795 1.7183 0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9864 -1.0203 0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0882 -1.4098 2.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1818 -0.1517 2.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5969 0.3301 3.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5639 0.3574 4.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3290 -0.5229 5.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4778 1.3091 5.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6918 2.4620 3.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4227 2.2561 2.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1134 2.6304 4.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2823 -0.8765 2.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4460 -2.6656 1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6563 -2.2694 1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6947 -1.8235 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3084 -1.5941 -0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2404 1.2340 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9614 1.2574 -0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6989 -1.2082 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0372 -1.3102 -0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9920 -2.5131 1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5599 -2.4339 -0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3113 -2.3485 0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2027 1.2219 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1561 0.0527 2.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1427 -1.3169 2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9999 2.1134 3.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9914 3.3571 4.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2336 2.5014 3.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5906 0.3532 2.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6378 -0.9292 1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3284 -1.2284 -2.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6410 0.4638 -2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0362 -0.4908 -0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5573 -1.4522 -1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4330 -2.6692 0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4431 -3.3410 -1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2078 -2.6002 0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0402 -4.9017 -3.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8901 -5.7506 -2.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5998 -6.2344 -2.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9402 1.4076 -2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3820 -1.1196 -3.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6961 -0.2727 -3.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0435 -1.3455 -2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6595 2.1182 -1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0366 0.4479 -1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5813 1.2326 -3.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2317 -1.5728 -1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7979 -3.0455 0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3431 -2.9345 -0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9001 -3.9084 -0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2666 -3.2604 -1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5537 -2.2188 -0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8659 -1.6195 -2.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6545 0.9157 4.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0345 -0.4397 5.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0833 -0.7393 3.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8177 1.6816 4.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9190 1.5749 2.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4034 0.6304 4.2020 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
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
13 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
25 28 1 0 0 0 0
28 29 2 0 0 0 0
28 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
31 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
51 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
42 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
9 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
5 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
21 15 1 0 0 0 0
58 53 1 0 0 0 0
65 61 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 6 0 0 0
4 85 1 0 0 0 0
4 86 1 0 0 0 0
4 87 1 0 0 0 0
5 88 1 1 0 0 0
9 89 1 1 0 0 0
12 90 1 0 0 0 0
13 91 1 1 0 0 0
14 92 1 0 0 0 0
14 93 1 0 0 0 0
16 94 1 0 0 0 0
17 95 1 0 0 0 0
19 96 1 0 0 0 0
20 97 1 0 0 0 0
21 98 1 0 0 0 0
24 99 1 0 0 0 0
25100 1 1 0 0 0
26101 1 0 0 0 0
26102 1 0 0 0 0
27103 1 0 0 0 0
30104 1 0 0 0 0
31105 1 6 0 0 0
32106 1 0 0 0 0
32107 1 0 0 0 0
33108 1 1 0 0 0
34109 1 0 0 0 0
34110 1 0 0 0 0
34111 1 0 0 0 0
35112 1 0 0 0 0
35113 1 0 0 0 0
35114 1 0 0 0 0
36115 1 1 0 0 0
37116 1 0 0 0 0
38117 1 0 0 0 0
38118 1 0 0 0 0
41119 1 0 0 0 0
42120 1 1 0 0 0
45121 1 0 0 0 0
46122 1 0 0 0 0
46123 1 0 0 0 0
50124 1 0 0 0 0
50125 1 0 0 0 0
50126 1 0 0 0 0
51127 1 1 0 0 0
52128 1 0 0 0 0
52129 1 0 0 0 0
54130 1 0 0 0 0
55131 1 0 0 0 0
56132 1 0 0 0 0
57133 1 0 0 0 0
58134 1 0 0 0 0
62135 1 0 0 0 0
62136 1 0 0 0 0
63137 1 0 0 0 0
63138 1 0 0 0 0
64139 1 0 0 0 0
64140 1 0 0 0 0
65141 1 1 0 0 0
69142 1 0 0 0 0
69143 1 0 0 0 0
69144 1 0 0 0 0
70145 1 6 0 0 0
71146 1 0 0 0 0
71147 1 0 0 0 0
71148 1 0 0 0 0
72149 1 0 0 0 0
72150 1 0 0 0 0
72151 1 0 0 0 0
73152 1 6 0 0 0
74153 1 0 0 0 0
74154 1 0 0 0 0
74155 1 0 0 0 0
75156 1 0 0 0 0
75157 1 0 0 0 0
75158 1 0 0 0 0
77159 1 0 0 0 0
77160 1 0 0 0 0
77161 1 0 0 0 0
78162 1 0 0 0 0
78163 1 0 0 0 0
78164 1 0 0 0 0
M END
3D MOL for NP0010657 (Symplocin A)
RDKit 3D
164166 0 0 0 0 0 0 0 0999 V2000
14.9035 -0.9063 0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1862 0.4240 1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7152 0.3024 0.8910 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5133 -0.2209 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0146 -0.5007 1.8972 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5314 -0.6256 1.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7646 -0.8514 2.5093 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1305 -0.5033 0.2892 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7291 -0.6609 -0.0767 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2078 0.6484 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9765 1.6626 -0.6628 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8790 0.8422 -0.9005 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3099 2.0711 -1.3639 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2771 2.1865 -2.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6811 2.1393 -3.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3128 0.9940 -3.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6248 1.0058 -4.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3438 2.1759 -4.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6758 2.2437 -4.6692 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7496 3.3487 -3.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4288 3.3253 -3.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9683 2.1944 -0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8374 1.9757 0.4312 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8427 2.5243 -1.5841 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5650 2.5884 -0.8047 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4082 2.9613 -1.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6040 4.1919 -2.2836 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3825 1.2238 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1712 0.3137 -0.5827 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3073 0.9397 0.6909 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2696 -0.3715 1.2112 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1520 -0.3792 2.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6125 0.5626 3.5521 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5377 0.4203 4.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7182 2.0366 3.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1264 -1.2041 1.4950 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6313 -2.4857 1.9080 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0402 -1.4092 0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9956 -0.3430 0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8357 0.8282 0.7911 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1939 -0.6350 -0.3188 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2668 0.3006 -0.5807 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5685 -0.4023 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5113 -1.6733 -0.1768 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8102 0.2370 -0.2461 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9619 -0.6559 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2167 0.0933 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1766 1.3285 0.0860 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4517 -0.6308 0.3520 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3720 -2.0608 0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6082 0.1570 0.6878 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.0222 -0.2442 2.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2262 0.4955 2.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0180 1.7043 3.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0979 2.4141 3.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3989 1.9275 3.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.5732 0.7143 2.8804 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4894 0.0109 2.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6690 0.1300 -0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9447 1.3237 -0.7827 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.4878 -0.8721 -0.8005 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.5454 -0.6047 -1.8459 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7337 -1.1920 -1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1647 -2.4653 -0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6353 -2.2795 -0.5671 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.1361 -3.1066 -1.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5304 -2.5979 -2.6363 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3378 -4.4912 -1.7006 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9025 -5.3462 -2.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1823 0.6247 -2.0850 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3586 -0.6137 -2.9288 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7904 1.1519 -2.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6552 -1.7772 -1.0608 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2544 -3.0164 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2625 -2.1740 -1.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1136 -0.1053 3.2282 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2603 -0.1317 4.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2125 1.0065 3.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3890 -1.7349 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1320 -1.1836 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8961 -0.8009 1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5832 1.0351 0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4352 0.9107 2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3105 1.3548 0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8039 0.4694 -1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1838 -1.2805 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4590 -0.1840 -1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3414 -1.6027 1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1988 -0.9123 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2248 0.0138 -0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0198 2.9087 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7258 1.3361 -3.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8373 3.1737 -3.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8090 0.0346 -3.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1527 0.1009 -4.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1877 1.4311 -4.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2939 4.2701 -3.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9686 4.2488 -3.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8440 2.7177 -2.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7391 3.2948 0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4844 3.0419 -0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1691 2.2086 -2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9815 4.8475 -1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6795 1.7183 0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9864 -1.0203 0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0882 -1.4098 2.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1818 -0.1517 2.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5969 0.3301 3.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5639 0.3574 4.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3290 -0.5229 5.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4778 1.3091 5.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6918 2.4620 3.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4227 2.2561 2.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1134 2.6304 4.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2823 -0.8765 2.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4460 -2.6656 1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6563 -2.2694 1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6947 -1.8235 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3084 -1.5941 -0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2404 1.2340 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9614 1.2574 -0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6989 -1.2082 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0372 -1.3102 -0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9920 -2.5131 1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5599 -2.4339 -0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3113 -2.3485 0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2027 1.2219 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1561 0.0527 2.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1427 -1.3169 2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9999 2.1134 3.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9914 3.3571 4.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2336 2.5014 3.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5906 0.3532 2.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6378 -0.9292 1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3284 -1.2284 -2.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6410 0.4638 -2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0362 -0.4908 -0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5573 -1.4522 -1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4330 -2.6692 0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4431 -3.3410 -1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2078 -2.6002 0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0402 -4.9017 -3.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8901 -5.7506 -2.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5998 -6.2344 -2.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9402 1.4076 -2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3820 -1.1196 -3.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6961 -0.2727 -3.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0435 -1.3455 -2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6595 2.1182 -1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0366 0.4479 -1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5813 1.2326 -3.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2317 -1.5728 -1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7979 -3.0455 0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3431 -2.9345 -0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9001 -3.9084 -0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2666 -3.2604 -1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5537 -2.2188 -0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8659 -1.6195 -2.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6545 0.9157 4.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0345 -0.4397 5.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0833 -0.7393 3.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8177 1.6816 4.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9190 1.5749 2.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4034 0.6304 4.2020 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
3 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
18 20 1 0
20 21 2 0
13 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
25 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
33 35 1 0
31 36 1 0
36 37 1 0
36 38 1 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
52 53 1 0
53 54 2 0
54 55 1 0
55 56 2 0
56 57 1 0
57 58 2 0
51 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 2 0
66 68 1 0
68 69 1 0
42 70 1 0
70 71 1 0
70 72 1 0
9 73 1 0
73 74 1 0
73 75 1 0
5 76 1 0
76 77 1 0
76 78 1 0
21 15 1 0
58 53 1 0
65 61 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 6
4 85 1 0
4 86 1 0
4 87 1 0
5 88 1 1
9 89 1 1
12 90 1 0
13 91 1 1
14 92 1 0
14 93 1 0
16 94 1 0
17 95 1 0
19 96 1 0
20 97 1 0
21 98 1 0
24 99 1 0
25100 1 1
26101 1 0
26102 1 0
27103 1 0
30104 1 0
31105 1 6
32106 1 0
32107 1 0
33108 1 1
34109 1 0
34110 1 0
34111 1 0
35112 1 0
35113 1 0
35114 1 0
36115 1 1
37116 1 0
38117 1 0
38118 1 0
41119 1 0
42120 1 1
45121 1 0
46122 1 0
46123 1 0
50124 1 0
50125 1 0
50126 1 0
51127 1 1
52128 1 0
52129 1 0
54130 1 0
55131 1 0
56132 1 0
57133 1 0
58134 1 0
62135 1 0
62136 1 0
63137 1 0
63138 1 0
64139 1 0
64140 1 0
65141 1 1
69142 1 0
69143 1 0
69144 1 0
70145 1 6
71146 1 0
71147 1 0
71148 1 0
72149 1 0
72150 1 0
72151 1 0
73152 1 6
74153 1 0
74154 1 0
74155 1 0
75156 1 0
75157 1 0
75158 1 0
77159 1 0
77160 1 0
77161 1 0
78162 1 0
78163 1 0
78164 1 0
M END
3D SDF for NP0010657 (Symplocin A)
Mrv1652307012121333D
164166 0 0 0 0 999 V2000
14.9035 -0.9063 0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1862 0.4240 1.1021 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7152 0.3024 0.8910 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5133 -0.2209 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0146 -0.5007 1.8972 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5314 -0.6256 1.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7646 -0.8514 2.5093 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1305 -0.5033 0.2892 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7291 -0.6609 -0.0767 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2078 0.6484 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9765 1.6626 -0.6628 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8790 0.8422 -0.9005 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3099 2.0711 -1.3639 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2771 2.1865 -2.8862 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6811 2.1393 -3.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3128 0.9940 -3.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6248 1.0058 -4.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3438 2.1759 -4.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6758 2.2437 -4.6692 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7496 3.3487 -3.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4288 3.3253 -3.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9683 2.1944 -0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8374 1.9757 0.4312 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8427 2.5243 -1.5841 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5650 2.5884 -0.8047 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4082 2.9613 -1.6475 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6040 4.1919 -2.2836 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3825 1.2238 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1712 0.3137 -0.5827 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3073 0.9397 0.6909 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2696 -0.3715 1.2112 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1520 -0.3792 2.5333 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6125 0.5626 3.5521 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5377 0.4203 4.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7182 2.0366 3.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1264 -1.2041 1.4950 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6313 -2.4857 1.9080 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0402 -1.4092 0.6768 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9956 -0.3430 0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8357 0.8282 0.7911 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1939 -0.6350 -0.3188 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2668 0.3006 -0.5807 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5685 -0.4023 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5113 -1.6733 -0.1768 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8102 0.2370 -0.2461 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9619 -0.6559 -0.0067 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2167 0.0933 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1766 1.3285 0.0860 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4517 -0.6308 0.3520 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3720 -2.0608 0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6082 0.1570 0.6878 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.0222 -0.2442 2.0899 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.2262 0.4955 2.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0180 1.7043 3.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0979 2.4141 3.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3989 1.9275 3.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.5732 0.7143 2.8804 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4894 0.0109 2.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6690 0.1300 -0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9447 1.3237 -0.7827 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.4878 -0.8721 -0.8005 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.5454 -0.6047 -1.8459 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.7337 -1.1920 -1.0682 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.1647 -2.4653 -0.4932 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.6353 -2.2795 -0.5671 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.1361 -3.1066 -1.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5304 -2.5979 -2.6363 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3378 -4.4912 -1.7006 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9025 -5.3462 -2.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1823 0.6247 -2.0850 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3586 -0.6137 -2.9288 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7904 1.1519 -2.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6552 -1.7772 -1.0608 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2544 -3.0164 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2625 -2.1740 -1.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1136 -0.1053 3.2282 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2603 -0.1317 4.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2125 1.0065 3.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3890 -1.7349 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1320 -1.1836 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8961 -0.8009 1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5832 1.0351 0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4352 0.9107 2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3105 1.3548 0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8039 0.4694 -1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1838 -1.2805 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4590 -0.1840 -1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3414 -1.6027 1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1988 -0.9123 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2248 0.0138 -0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0198 2.9087 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7258 1.3361 -3.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8373 3.1737 -3.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8090 0.0346 -3.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1527 0.1009 -4.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1877 1.4311 -4.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2939 4.2701 -3.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9686 4.2488 -3.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8440 2.7177 -2.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7391 3.2948 0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4844 3.0419 -0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1691 2.2086 -2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9815 4.8475 -1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6795 1.7183 0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9864 -1.0203 0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0882 -1.4098 2.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1818 -0.1517 2.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5969 0.3301 3.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5639 0.3574 4.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3290 -0.5229 5.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4778 1.3091 5.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6918 2.4620 3.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4227 2.2561 2.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1134 2.6304 4.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2823 -0.8765 2.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4460 -2.6656 1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6563 -2.2694 1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6947 -1.8235 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3084 -1.5941 -0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2404 1.2340 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9614 1.2574 -0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6989 -1.2082 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0372 -1.3102 -0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9920 -2.5131 1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5599 -2.4339 -0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3113 -2.3485 0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2027 1.2219 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1561 0.0527 2.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1427 -1.3169 2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9999 2.1134 3.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9914 3.3571 4.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2336 2.5014 3.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5906 0.3532 2.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6378 -0.9292 1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3284 -1.2284 -2.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6410 0.4638 -2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0362 -0.4908 -0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5573 -1.4522 -1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4330 -2.6692 0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4431 -3.3410 -1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2078 -2.6002 0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0402 -4.9017 -3.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8901 -5.7506 -2.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5998 -6.2344 -2.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9402 1.4076 -2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3820 -1.1196 -3.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6961 -0.2727 -3.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0435 -1.3455 -2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6595 2.1182 -1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0366 0.4479 -1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5813 1.2326 -3.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2317 -1.5728 -1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7979 -3.0455 0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3431 -2.9345 -0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9001 -3.9084 -0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2666 -3.2604 -1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5537 -2.2188 -0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8659 -1.6195 -2.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6545 0.9157 4.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0345 -0.4397 5.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0833 -0.7393 3.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8177 1.6816 4.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9190 1.5749 2.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4034 0.6304 4.2020 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
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
13 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
25 28 1 0 0 0 0
28 29 2 0 0 0 0
28 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
31 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
51 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
42 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
9 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
5 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
21 15 1 0 0 0 0
58 53 1 0 0 0 0
65 61 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 6 0 0 0
4 85 1 0 0 0 0
4 86 1 0 0 0 0
4 87 1 0 0 0 0
5 88 1 1 0 0 0
9 89 1 1 0 0 0
12 90 1 0 0 0 0
13 91 1 1 0 0 0
14 92 1 0 0 0 0
14 93 1 0 0 0 0
16 94 1 0 0 0 0
17 95 1 0 0 0 0
19 96 1 0 0 0 0
20 97 1 0 0 0 0
21 98 1 0 0 0 0
24 99 1 0 0 0 0
25100 1 1 0 0 0
26101 1 0 0 0 0
26102 1 0 0 0 0
27103 1 0 0 0 0
30104 1 0 0 0 0
31105 1 6 0 0 0
32106 1 0 0 0 0
32107 1 0 0 0 0
33108 1 1 0 0 0
34109 1 0 0 0 0
34110 1 0 0 0 0
34111 1 0 0 0 0
35112 1 0 0 0 0
35113 1 0 0 0 0
35114 1 0 0 0 0
36115 1 1 0 0 0
37116 1 0 0 0 0
38117 1 0 0 0 0
38118 1 0 0 0 0
41119 1 0 0 0 0
42120 1 1 0 0 0
45121 1 0 0 0 0
46122 1 0 0 0 0
46123 1 0 0 0 0
50124 1 0 0 0 0
50125 1 0 0 0 0
50126 1 0 0 0 0
51127 1 1 0 0 0
52128 1 0 0 0 0
52129 1 0 0 0 0
54130 1 0 0 0 0
55131 1 0 0 0 0
56132 1 0 0 0 0
57133 1 0 0 0 0
58134 1 0 0 0 0
62135 1 0 0 0 0
62136 1 0 0 0 0
63137 1 0 0 0 0
63138 1 0 0 0 0
64139 1 0 0 0 0
64140 1 0 0 0 0
65141 1 1 0 0 0
69142 1 0 0 0 0
69143 1 0 0 0 0
69144 1 0 0 0 0
70145 1 6 0 0 0
71146 1 0 0 0 0
71147 1 0 0 0 0
71148 1 0 0 0 0
72149 1 0 0 0 0
72150 1 0 0 0 0
72151 1 0 0 0 0
73152 1 6 0 0 0
74153 1 0 0 0 0
74154 1 0 0 0 0
74155 1 0 0 0 0
75156 1 0 0 0 0
75157 1 0 0 0 0
75158 1 0 0 0 0
77159 1 0 0 0 0
77160 1 0 0 0 0
77161 1 0 0 0 0
78162 1 0 0 0 0
78163 1 0 0 0 0
78164 1 0 0 0 0
M END
> <DATABASE_ID>
NP0010657
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(OC(=O)[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C56H86N8O14/c1-13-35(8)48(62(9)10)56(76)78-49(34(6)7)53(73)59-40(27-37-21-23-38(66)24-22-37)50(70)60-41(31-65)51(71)58-39(26-32(2)3)44(67)29-45(68)61-47(33(4)5)52(72)57-30-46(69)63(11)43(28-36-18-15-14-16-19-36)54(74)64-25-17-20-42(64)55(75)77-12/h14-16,18-19,21-24,32-35,39-44,47-49,65-67H,13,17,20,25-31H2,1-12H3,(H,57,72)(H,58,71)(H,59,73)(H,60,70)(H,61,68)/t35-,39+,40+,41+,42+,43-,44-,47+,48-,49-/m1/s1
> <INCHI_KEY>
NDLHEZRABDBDPY-YQLRASQXSA-N
> <FORMULA>
C56H86N8O14
> <MOLECULAR_WEIGHT>
1095.346
> <EXACT_MASS>
1094.626349481
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
164
> <JCHEM_AVERAGE_POLARIZABILITY>
120.34949280159597
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl (2S)-1-[(2R)-2-{2-[(2S)-2-[(3R,4S)-4-[(2S)-2-[(2S)-2-[(2R)-2-{[(2R,3R)-2-(dimethylamino)-3-methylpentanoyl]oxy}-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]-3-hydroxy-6-methylheptanamido]-3-methylbutanamido]-N-methylacetamido}-3-phenylpropanoyl]pyrrolidine-2-carboxylate
> <ALOGPS_LOGP>
3.69
> <JCHEM_LOGP>
2.5252276076666664
> <ALOGPS_LOGS>
-4.76
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.66895393450408
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.502180384115999
> <JCHEM_PKA_STRONGEST_BASIC>
7.154099601374606
> <JCHEM_POLAR_SURFACE_AREA>
302.65000000000003
> <JCHEM_REFRACTIVITY>
288.46780000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
32
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.91e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S)-1-[(2R)-2-{2-[(2S)-2-[(3R,4S)-4-[(2S)-2-[(2S)-2-[(2R)-2-{[(2R,3R)-2-(dimethylamino)-3-methylpentanoyl]oxy}-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]-3-hydroxy-6-methylheptanamido]-3-methylbutanamido]-N-methylacetamido}-3-phenylpropanoyl]pyrrolidine-2-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0010657 (Symplocin A)
RDKit 3D
164166 0 0 0 0 0 0 0 0999 V2000
14.9035 -0.9063 0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1862 0.4240 1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7152 0.3024 0.8910 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5133 -0.2209 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0146 -0.5007 1.8972 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5314 -0.6256 1.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7646 -0.8514 2.5093 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1305 -0.5033 0.2892 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7291 -0.6609 -0.0767 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2078 0.6484 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9765 1.6626 -0.6628 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8790 0.8422 -0.9005 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3099 2.0711 -1.3639 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2771 2.1865 -2.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6811 2.1393 -3.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3128 0.9940 -3.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6248 1.0058 -4.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3438 2.1759 -4.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6758 2.2437 -4.6692 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7496 3.3487 -3.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4288 3.3253 -3.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9683 2.1944 -0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8374 1.9757 0.4312 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8427 2.5243 -1.5841 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5650 2.5884 -0.8047 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4082 2.9613 -1.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6040 4.1919 -2.2836 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3825 1.2238 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1712 0.3137 -0.5827 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3073 0.9397 0.6909 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2696 -0.3715 1.2112 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1520 -0.3792 2.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6125 0.5626 3.5521 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5377 0.4203 4.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7182 2.0366 3.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1264 -1.2041 1.4950 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6313 -2.4857 1.9080 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0402 -1.4092 0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9956 -0.3430 0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8357 0.8282 0.7911 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1939 -0.6350 -0.3188 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2668 0.3006 -0.5807 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5685 -0.4023 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5113 -1.6733 -0.1768 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8102 0.2370 -0.2461 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9619 -0.6559 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2167 0.0933 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1766 1.3285 0.0860 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4517 -0.6308 0.3520 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3720 -2.0608 0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6082 0.1570 0.6878 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.0222 -0.2442 2.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2262 0.4955 2.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0180 1.7043 3.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0979 2.4141 3.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3989 1.9275 3.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.5732 0.7143 2.8804 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4894 0.0109 2.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6690 0.1300 -0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9447 1.3237 -0.7827 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.4878 -0.8721 -0.8005 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.5454 -0.6047 -1.8459 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7337 -1.1920 -1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1647 -2.4653 -0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6353 -2.2795 -0.5671 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.1361 -3.1066 -1.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5304 -2.5979 -2.6363 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3378 -4.4912 -1.7006 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9025 -5.3462 -2.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1823 0.6247 -2.0850 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3586 -0.6137 -2.9288 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7904 1.1519 -2.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6552 -1.7772 -1.0608 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2544 -3.0164 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2625 -2.1740 -1.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1136 -0.1053 3.2282 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2603 -0.1317 4.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2125 1.0065 3.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3890 -1.7349 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1320 -1.1836 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8961 -0.8009 1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5832 1.0351 0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4352 0.9107 2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3105 1.3548 0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8039 0.4694 -1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1838 -1.2805 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4590 -0.1840 -1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3414 -1.6027 1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1988 -0.9123 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2248 0.0138 -0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0198 2.9087 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7258 1.3361 -3.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8373 3.1737 -3.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8090 0.0346 -3.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1527 0.1009 -4.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1877 1.4311 -4.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2939 4.2701 -3.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9686 4.2488 -3.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8440 2.7177 -2.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7391 3.2948 0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4844 3.0419 -0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1691 2.2086 -2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9815 4.8475 -1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6795 1.7183 0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9864 -1.0203 0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0882 -1.4098 2.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1818 -0.1517 2.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5969 0.3301 3.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5639 0.3574 4.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3290 -0.5229 5.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4778 1.3091 5.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6918 2.4620 3.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4227 2.2561 2.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1134 2.6304 4.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2823 -0.8765 2.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4460 -2.6656 1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6563 -2.2694 1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6947 -1.8235 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3084 -1.5941 -0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2404 1.2340 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9614 1.2574 -0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6989 -1.2082 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0372 -1.3102 -0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9920 -2.5131 1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5599 -2.4339 -0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3113 -2.3485 0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2027 1.2219 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1561 0.0527 2.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1427 -1.3169 2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9999 2.1134 3.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9914 3.3571 4.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2336 2.5014 3.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5906 0.3532 2.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6378 -0.9292 1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3284 -1.2284 -2.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6410 0.4638 -2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0362 -0.4908 -0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5573 -1.4522 -1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4330 -2.6692 0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4431 -3.3410 -1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2078 -2.6002 0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0402 -4.9017 -3.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8901 -5.7506 -2.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5998 -6.2344 -2.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9402 1.4076 -2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3820 -1.1196 -3.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6961 -0.2727 -3.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0435 -1.3455 -2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6595 2.1182 -1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0366 0.4479 -1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5813 1.2326 -3.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2317 -1.5728 -1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7979 -3.0455 0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3431 -2.9345 -0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9001 -3.9084 -0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2666 -3.2604 -1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5537 -2.2188 -0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8659 -1.6195 -2.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6545 0.9157 4.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0345 -0.4397 5.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0833 -0.7393 3.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8177 1.6816 4.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9190 1.5749 2.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4034 0.6304 4.2020 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
3 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
18 20 1 0
20 21 2 0
13 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
25 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
33 35 1 0
31 36 1 0
36 37 1 0
36 38 1 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
52 53 1 0
53 54 2 0
54 55 1 0
55 56 2 0
56 57 1 0
57 58 2 0
51 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 2 0
66 68 1 0
68 69 1 0
42 70 1 0
70 71 1 0
70 72 1 0
9 73 1 0
73 74 1 0
73 75 1 0
5 76 1 0
76 77 1 0
76 78 1 0
21 15 1 0
58 53 1 0
65 61 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 6
4 85 1 0
4 86 1 0
4 87 1 0
5 88 1 1
9 89 1 1
12 90 1 0
13 91 1 1
14 92 1 0
14 93 1 0
16 94 1 0
17 95 1 0
19 96 1 0
20 97 1 0
21 98 1 0
24 99 1 0
25100 1 1
26101 1 0
26102 1 0
27103 1 0
30104 1 0
31105 1 6
32106 1 0
32107 1 0
33108 1 1
34109 1 0
34110 1 0
34111 1 0
35112 1 0
35113 1 0
35114 1 0
36115 1 1
37116 1 0
38117 1 0
38118 1 0
41119 1 0
42120 1 1
45121 1 0
46122 1 0
46123 1 0
50124 1 0
50125 1 0
50126 1 0
51127 1 1
52128 1 0
52129 1 0
54130 1 0
55131 1 0
56132 1 0
57133 1 0
58134 1 0
62135 1 0
62136 1 0
63137 1 0
63138 1 0
64139 1 0
64140 1 0
65141 1 1
69142 1 0
69143 1 0
69144 1 0
70145 1 6
71146 1 0
71147 1 0
71148 1 0
72149 1 0
72150 1 0
72151 1 0
73152 1 6
74153 1 0
74154 1 0
74155 1 0
75156 1 0
75157 1 0
75158 1 0
77159 1 0
77160 1 0
77161 1 0
78162 1 0
78163 1 0
78164 1 0
M END
PDB for NP0010657 (Symplocin A)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 14.903 -0.906 0.953 0.00 0.00 C+0 HETATM 2 C UNK 0 14.186 0.424 1.102 0.00 0.00 C+0 HETATM 3 C UNK 0 12.715 0.302 0.891 0.00 0.00 C+0 HETATM 4 C UNK 0 12.513 -0.221 -0.527 0.00 0.00 C+0 HETATM 5 C UNK 0 12.015 -0.501 1.897 0.00 0.00 C+0 HETATM 6 C UNK 0 10.531 -0.626 1.555 0.00 0.00 C+0 HETATM 7 O UNK 0 9.765 -0.851 2.509 0.00 0.00 O+0 HETATM 8 O UNK 0 10.130 -0.503 0.289 0.00 0.00 O+0 HETATM 9 C UNK 0 8.729 -0.661 -0.077 0.00 0.00 C+0 HETATM 10 C UNK 0 8.208 0.648 -0.554 0.00 0.00 C+0 HETATM 11 O UNK 0 8.976 1.663 -0.663 0.00 0.00 O+0 HETATM 12 N UNK 0 6.879 0.842 -0.901 0.00 0.00 N+0 HETATM 13 C UNK 0 6.310 2.071 -1.364 0.00 0.00 C+0 HETATM 14 C UNK 0 6.277 2.187 -2.886 0.00 0.00 C+0 HETATM 15 C UNK 0 7.681 2.139 -3.380 0.00 0.00 C+0 HETATM 16 C UNK 0 8.313 0.994 -3.782 0.00 0.00 C+0 HETATM 17 C UNK 0 9.625 1.006 -4.211 0.00 0.00 C+0 HETATM 18 C UNK 0 10.344 2.176 -4.248 0.00 0.00 C+0 HETATM 19 O UNK 0 11.676 2.244 -4.669 0.00 0.00 O+0 HETATM 20 C UNK 0 9.750 3.349 -3.854 0.00 0.00 C+0 HETATM 21 C UNK 0 8.429 3.325 -3.425 0.00 0.00 C+0 HETATM 22 C UNK 0 4.968 2.194 -0.815 0.00 0.00 C+0 HETATM 23 O UNK 0 4.837 1.976 0.431 0.00 0.00 O+0 HETATM 24 N UNK 0 3.843 2.524 -1.584 0.00 0.00 N+0 HETATM 25 C UNK 0 2.565 2.588 -0.805 0.00 0.00 C+0 HETATM 26 C UNK 0 1.408 2.961 -1.648 0.00 0.00 C+0 HETATM 27 O UNK 0 1.604 4.192 -2.284 0.00 0.00 O+0 HETATM 28 C UNK 0 2.382 1.224 -0.250 0.00 0.00 C+0 HETATM 29 O UNK 0 3.171 0.314 -0.583 0.00 0.00 O+0 HETATM 30 N UNK 0 1.307 0.940 0.691 0.00 0.00 N+0 HETATM 31 C UNK 0 1.270 -0.372 1.211 0.00 0.00 C+0 HETATM 32 C UNK 0 2.152 -0.379 2.533 0.00 0.00 C+0 HETATM 33 C UNK 0 1.613 0.563 3.552 0.00 0.00 C+0 HETATM 34 C UNK 0 2.538 0.420 4.784 0.00 0.00 C+0 HETATM 35 C UNK 0 1.718 2.037 3.190 0.00 0.00 C+0 HETATM 36 C UNK 0 0.126 -1.204 1.495 0.00 0.00 C+0 HETATM 37 O UNK 0 0.631 -2.486 1.908 0.00 0.00 O+0 HETATM 38 C UNK 0 -1.040 -1.409 0.677 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.996 -0.343 0.406 0.00 0.00 C+0 HETATM 40 O UNK 0 -1.836 0.828 0.791 0.00 0.00 O+0 HETATM 41 N UNK 0 -3.194 -0.635 -0.319 0.00 0.00 N+0 HETATM 42 C UNK 0 -4.267 0.301 -0.581 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.569 -0.402 -0.328 0.00 0.00 C+0 HETATM 44 O UNK 0 -5.511 -1.673 -0.177 0.00 0.00 O+0 HETATM 45 N UNK 0 -6.810 0.237 -0.246 0.00 0.00 N+0 HETATM 46 C UNK 0 -7.962 -0.656 -0.007 0.00 0.00 C+0 HETATM 47 C UNK 0 -9.217 0.093 0.143 0.00 0.00 C+0 HETATM 48 O UNK 0 -9.177 1.329 0.086 0.00 0.00 O+0 HETATM 49 N UNK 0 -10.452 -0.631 0.352 0.00 0.00 N+0 HETATM 50 C UNK 0 -10.372 -2.061 0.295 0.00 0.00 C+0 HETATM 51 C UNK 0 -11.608 0.157 0.688 0.00 0.00 C+0 HETATM 52 C UNK 0 -12.022 -0.244 2.090 0.00 0.00 C+0 HETATM 53 C UNK 0 -13.226 0.496 2.567 0.00 0.00 C+0 HETATM 54 C UNK 0 -13.018 1.704 3.186 0.00 0.00 C+0 HETATM 55 C UNK 0 -14.098 2.414 3.651 0.00 0.00 C+0 HETATM 56 C UNK 0 -15.399 1.928 3.504 0.00 0.00 C+0 HETATM 57 C UNK 0 -15.573 0.714 2.880 0.00 0.00 C+0 HETATM 58 C UNK 0 -14.489 0.011 2.419 0.00 0.00 C+0 HETATM 59 C UNK 0 -12.669 0.130 -0.274 0.00 0.00 C+0 HETATM 60 O UNK 0 -12.945 1.324 -0.783 0.00 0.00 O+0 HETATM 61 N UNK 0 -13.488 -0.872 -0.801 0.00 0.00 N+0 HETATM 62 C UNK 0 -14.545 -0.605 -1.846 0.00 0.00 C+0 HETATM 63 C UNK 0 -15.734 -1.192 -1.068 0.00 0.00 C+0 HETATM 64 C UNK 0 -15.165 -2.465 -0.493 0.00 0.00 C+0 HETATM 65 C UNK 0 -13.635 -2.280 -0.567 0.00 0.00 C+0 HETATM 66 C UNK 0 -13.136 -3.107 -1.685 0.00 0.00 C+0 HETATM 67 O UNK 0 -12.530 -2.598 -2.636 0.00 0.00 O+0 HETATM 68 O UNK 0 -13.338 -4.491 -1.701 0.00 0.00 O+0 HETATM 69 C UNK 0 -12.902 -5.346 -2.723 0.00 0.00 C+0 HETATM 70 C UNK 0 -4.182 0.625 -2.085 0.00 0.00 C+0 HETATM 71 C UNK 0 -4.359 -0.614 -2.929 0.00 0.00 C+0 HETATM 72 C UNK 0 -2.790 1.152 -2.345 0.00 0.00 C+0 HETATM 73 C UNK 0 8.655 -1.777 -1.061 0.00 0.00 C+0 HETATM 74 C UNK 0 9.254 -3.016 -0.362 0.00 0.00 C+0 HETATM 75 C UNK 0 7.263 -2.174 -1.402 0.00 0.00 C+0 HETATM 76 N UNK 0 12.114 -0.105 3.228 0.00 0.00 N+0 HETATM 77 C UNK 0 13.260 -0.132 4.012 0.00 0.00 C+0 HETATM 78 C UNK 0 11.213 1.006 3.563 0.00 0.00 C+0 HETATM 79 H UNK 0 14.389 -1.735 1.446 0.00 0.00 H+0 HETATM 80 H UNK 0 15.132 -1.184 -0.078 0.00 0.00 H+0 HETATM 81 H UNK 0 15.896 -0.801 1.469 0.00 0.00 H+0 HETATM 82 H UNK 0 14.583 1.035 0.229 0.00 0.00 H+0 HETATM 83 H UNK 0 14.435 0.911 2.048 0.00 0.00 H+0 HETATM 84 H UNK 0 12.310 1.355 0.966 0.00 0.00 H+0 HETATM 85 H UNK 0 11.804 0.469 -1.026 0.00 0.00 H+0 HETATM 86 H UNK 0 12.184 -1.281 -0.546 0.00 0.00 H+0 HETATM 87 H UNK 0 13.459 -0.184 -1.113 0.00 0.00 H+0 HETATM 88 H UNK 0 12.341 -1.603 1.858 0.00 0.00 H+0 HETATM 89 H UNK 0 8.199 -0.912 0.845 0.00 0.00 H+0 HETATM 90 H UNK 0 6.225 0.014 -0.796 0.00 0.00 H+0 HETATM 91 H UNK 0 7.020 2.909 -1.055 0.00 0.00 H+0 HETATM 92 H UNK 0 5.726 1.336 -3.315 0.00 0.00 H+0 HETATM 93 H UNK 0 5.837 3.174 -3.137 0.00 0.00 H+0 HETATM 94 H UNK 0 7.809 0.035 -3.781 0.00 0.00 H+0 HETATM 95 H UNK 0 10.153 0.101 -4.527 0.00 0.00 H+0 HETATM 96 H UNK 0 12.188 1.431 -4.970 0.00 0.00 H+0 HETATM 97 H UNK 0 10.294 4.270 -3.871 0.00 0.00 H+0 HETATM 98 H UNK 0 7.969 4.249 -3.106 0.00 0.00 H+0 HETATM 99 H UNK 0 3.844 2.718 -2.582 0.00 0.00 H+0 HETATM 100 H UNK 0 2.739 3.295 0.055 0.00 0.00 H+0 HETATM 101 H UNK 0 0.484 3.042 -0.984 0.00 0.00 H+0 HETATM 102 H UNK 0 1.169 2.209 -2.394 0.00 0.00 H+0 HETATM 103 H UNK 0 1.982 4.848 -1.676 0.00 0.00 H+0 HETATM 104 H UNK 0 0.680 1.718 0.877 0.00 0.00 H+0 HETATM 105 H UNK 0 1.986 -1.020 0.558 0.00 0.00 H+0 HETATM 106 H UNK 0 2.088 -1.410 2.907 0.00 0.00 H+0 HETATM 107 H UNK 0 3.182 -0.152 2.282 0.00 0.00 H+0 HETATM 108 H UNK 0 0.597 0.330 3.915 0.00 0.00 H+0 HETATM 109 H UNK 0 3.564 0.357 4.385 0.00 0.00 H+0 HETATM 110 H UNK 0 2.329 -0.523 5.321 0.00 0.00 H+0 HETATM 111 H UNK 0 2.478 1.309 5.439 0.00 0.00 H+0 HETATM 112 H UNK 0 0.692 2.462 3.060 0.00 0.00 H+0 HETATM 113 H UNK 0 2.423 2.256 2.393 0.00 0.00 H+0 HETATM 114 H UNK 0 2.113 2.630 4.081 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.282 -0.877 2.593 0.00 0.00 H+0 HETATM 116 H UNK 0 1.446 -2.666 1.340 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.656 -2.269 1.085 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.695 -1.823 -0.328 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.308 -1.594 -0.693 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.240 1.234 -0.068 0.00 0.00 H+0 HETATM 121 H UNK 0 -6.961 1.257 -0.345 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.699 -1.208 0.926 0.00 0.00 H+0 HETATM 123 H UNK 0 -8.037 -1.310 -0.881 0.00 0.00 H+0 HETATM 124 H UNK 0 -10.992 -2.513 1.069 0.00 0.00 H+0 HETATM 125 H UNK 0 -10.560 -2.434 -0.719 0.00 0.00 H+0 HETATM 126 H UNK 0 -9.311 -2.349 0.613 0.00 0.00 H+0 HETATM 127 H UNK 0 -11.203 1.222 0.774 0.00 0.00 H+0 HETATM 128 H UNK 0 -11.156 0.053 2.740 0.00 0.00 H+0 HETATM 129 H UNK 0 -12.143 -1.317 2.180 0.00 0.00 H+0 HETATM 130 H UNK 0 -12.000 2.113 3.313 0.00 0.00 H+0 HETATM 131 H UNK 0 -13.991 3.357 4.145 0.00 0.00 H+0 HETATM 132 H UNK 0 -16.234 2.501 3.872 0.00 0.00 H+0 HETATM 133 H UNK 0 -16.591 0.353 2.779 0.00 0.00 H+0 HETATM 134 H UNK 0 -14.638 -0.929 1.940 0.00 0.00 H+0 HETATM 135 H UNK 0 -14.328 -1.228 -2.702 0.00 0.00 H+0 HETATM 136 H UNK 0 -14.641 0.464 -2.013 0.00 0.00 H+0 HETATM 137 H UNK 0 -16.036 -0.491 -0.282 0.00 0.00 H+0 HETATM 138 H UNK 0 -16.557 -1.452 -1.760 0.00 0.00 H+0 HETATM 139 H UNK 0 -15.433 -2.669 0.551 0.00 0.00 H+0 HETATM 140 H UNK 0 -15.443 -3.341 -1.130 0.00 0.00 H+0 HETATM 141 H UNK 0 -13.208 -2.600 0.412 0.00 0.00 H+0 HETATM 142 H UNK 0 -13.040 -4.902 -3.729 0.00 0.00 H+0 HETATM 143 H UNK 0 -11.890 -5.751 -2.569 0.00 0.00 H+0 HETATM 144 H UNK 0 -13.600 -6.234 -2.683 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.940 1.408 -2.326 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.382 -1.120 -3.120 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.696 -0.273 -3.949 0.00 0.00 H+0 HETATM 148 H UNK 0 -5.043 -1.345 -2.503 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.660 2.118 -1.831 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.037 0.448 -1.915 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.581 1.233 -3.432 0.00 0.00 H+0 HETATM 152 H UNK 0 9.232 -1.573 -1.982 0.00 0.00 H+0 HETATM 153 H UNK 0 8.798 -3.046 0.654 0.00 0.00 H+0 HETATM 154 H UNK 0 10.343 -2.934 -0.364 0.00 0.00 H+0 HETATM 155 H UNK 0 8.900 -3.908 -0.905 0.00 0.00 H+0 HETATM 156 H UNK 0 7.267 -3.260 -1.800 0.00 0.00 H+0 HETATM 157 H UNK 0 6.554 -2.219 -0.573 0.00 0.00 H+0 HETATM 158 H UNK 0 6.866 -1.619 -2.272 0.00 0.00 H+0 HETATM 159 H UNK 0 13.655 0.916 4.171 0.00 0.00 H+0 HETATM 160 H UNK 0 13.034 -0.440 5.097 0.00 0.00 H+0 HETATM 161 H UNK 0 14.083 -0.739 3.630 0.00 0.00 H+0 HETATM 162 H UNK 0 11.818 1.682 4.198 0.00 0.00 H+0 HETATM 163 H UNK 0 10.919 1.575 2.681 0.00 0.00 H+0 HETATM 164 H UNK 0 10.403 0.630 4.202 0.00 0.00 H+0 CONECT 1 2 79 80 81 CONECT 2 1 3 82 83 CONECT 3 2 4 5 84 CONECT 4 3 85 86 87 CONECT 5 3 6 76 88 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 10 73 89 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 90 CONECT 13 12 14 22 91 CONECT 14 13 15 92 93 CONECT 15 14 16 21 CONECT 16 15 17 94 CONECT 17 16 18 95 CONECT 18 17 19 20 CONECT 19 18 96 CONECT 20 18 21 97 CONECT 21 20 15 98 CONECT 22 13 23 24 CONECT 23 22 CONECT 24 22 25 99 CONECT 25 24 26 28 100 CONECT 26 25 27 101 102 CONECT 27 26 103 CONECT 28 25 29 30 CONECT 29 28 CONECT 30 28 31 104 CONECT 31 30 32 36 105 CONECT 32 31 33 106 107 CONECT 33 32 34 35 108 CONECT 34 33 109 110 111 CONECT 35 33 112 113 114 CONECT 36 31 37 38 115 CONECT 37 36 116 CONECT 38 36 39 117 118 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 119 CONECT 42 41 43 70 120 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 121 CONECT 46 45 47 122 123 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 51 CONECT 50 49 124 125 126 CONECT 51 49 52 59 127 CONECT 52 51 53 128 129 CONECT 53 52 54 58 CONECT 54 53 55 130 CONECT 55 54 56 131 CONECT 56 55 57 132 CONECT 57 56 58 133 CONECT 58 57 53 134 CONECT 59 51 60 61 CONECT 60 59 CONECT 61 59 62 65 CONECT 62 61 63 135 136 CONECT 63 62 64 137 138 CONECT 64 63 65 139 140 CONECT 65 64 66 61 141 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 CONECT 69 68 142 143 144 CONECT 70 42 71 72 145 CONECT 71 70 146 147 148 CONECT 72 70 149 150 151 CONECT 73 9 74 75 152 CONECT 74 73 153 154 155 CONECT 75 73 156 157 158 CONECT 76 5 77 78 CONECT 77 76 159 160 161 CONECT 78 76 162 163 164 CONECT 79 1 CONECT 80 1 CONECT 81 1 CONECT 82 2 CONECT 83 2 CONECT 84 3 CONECT 85 4 CONECT 86 4 CONECT 87 4 CONECT 88 5 CONECT 89 9 CONECT 90 12 CONECT 91 13 CONECT 92 14 CONECT 93 14 CONECT 94 16 CONECT 95 17 CONECT 96 19 CONECT 97 20 CONECT 98 21 CONECT 99 24 CONECT 100 25 CONECT 101 26 CONECT 102 26 CONECT 103 27 CONECT 104 30 CONECT 105 31 CONECT 106 32 CONECT 107 32 CONECT 108 33 CONECT 109 34 CONECT 110 34 CONECT 111 34 CONECT 112 35 CONECT 113 35 CONECT 114 35 CONECT 115 36 CONECT 116 37 CONECT 117 38 CONECT 118 38 CONECT 119 41 CONECT 120 42 CONECT 121 45 CONECT 122 46 CONECT 123 46 CONECT 124 50 CONECT 125 50 CONECT 126 50 CONECT 127 51 CONECT 128 52 CONECT 129 52 CONECT 130 54 CONECT 131 55 CONECT 132 56 CONECT 133 57 CONECT 134 58 CONECT 135 62 CONECT 136 62 CONECT 137 63 CONECT 138 63 CONECT 139 64 CONECT 140 64 CONECT 141 65 CONECT 142 69 CONECT 143 69 CONECT 144 69 CONECT 145 70 CONECT 146 71 CONECT 147 71 CONECT 148 71 CONECT 149 72 CONECT 150 72 CONECT 151 72 CONECT 152 73 CONECT 153 74 CONECT 154 74 CONECT 155 74 CONECT 156 75 CONECT 157 75 CONECT 158 75 CONECT 159 77 CONECT 160 77 CONECT 161 77 CONECT 162 78 CONECT 163 78 CONECT 164 78 MASTER 0 0 0 0 0 0 0 0 164 0 332 0 END SMILES for NP0010657 (Symplocin A)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(OC(=O)[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H] INCHI for NP0010657 (Symplocin A)InChI=1S/C56H86N8O14/c1-13-35(8)48(62(9)10)56(76)78-49(34(6)7)53(73)59-40(27-37-21-23-38(66)24-22-37)50(70)60-41(31-65)51(71)58-39(26-32(2)3)44(67)29-45(68)61-47(33(4)5)52(72)57-30-46(69)63(11)43(28-36-18-15-14-16-19-36)54(74)64-25-17-20-42(64)55(75)77-12/h14-16,18-19,21-24,32-35,39-44,47-49,65-67H,13,17,20,25-31H2,1-12H3,(H,57,72)(H,58,71)(H,59,73)(H,60,70)(H,61,68)/t35-,39+,40+,41+,42+,43-,44-,47+,48-,49-/m1/s1 3D Structure for NP0010657 (Symplocin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C56H86N8O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1095.3460 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1094.62635 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | methyl (2S)-1-[(2R)-2-{2-[(2S)-2-[(3R,4S)-4-[(2S)-2-[(2S)-2-[(2R)-2-{[(2R,3R)-2-(dimethylamino)-3-methylpentanoyl]oxy}-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]-3-hydroxy-6-methylheptanamido]-3-methylbutanamido]-N-methylacetamido}-3-phenylpropanoyl]pyrrolidine-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | methyl (2S)-1-[(2R)-2-{2-[(2S)-2-[(3R,4S)-4-[(2S)-2-[(2S)-2-[(2R)-2-{[(2R,3R)-2-(dimethylamino)-3-methylpentanoyl]oxy}-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]-3-hydroxy-6-methylheptanamido]-3-methylbutanamido]-N-methylacetamido}-3-phenylpropanoyl]pyrrolidine-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@@H](C)[C@@H](N(C)C)C(=O)O[C@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)[C@H](O)CC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N(C)[C@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)OC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H86N8O14/c1-13-35(8)48(62(9)10)56(76)78-49(34(6)7)53(73)59-40(27-37-21-23-38(66)24-22-37)50(70)60-41(31-65)51(71)58-39(26-32(2)3)44(67)29-45(68)61-47(33(4)5)52(72)57-30-46(69)63(11)43(28-36-18-15-14-16-19-36)54(74)64-25-17-20-42(64)55(75)77-12/h14-16,18-19,21-24,32-35,39-44,47-49,65-67H,13,17,20,25-31H2,1-12H3,(H,57,72)(H,58,71)(H,59,73)(H,60,70)(H,61,68)/t35-,39+,40+,41+,42+,43-,44-,47+,48-,49-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NDLHEZRABDBDPY-YQLRASQXSA-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 | NPA015876 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 28289777 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 57379439 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
