Showing NP-Card for Pelgipeptin B (NP0009355)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:45:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:03:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0009355 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Pelgipeptin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Pelgipeptin B is found in Paenibacillus elgii. Based on a literature review very few articles have been published on Pelgipeptin B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0009355 (Pelgipeptin B)
Mrv1652307012120323D
167168 0 0 0 0 999 V2000
-6.8906 3.8777 -2.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5821 3.0921 -2.3329 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4209 3.9441 -1.9057 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3226 5.1104 -2.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1479 3.2222 -1.7799 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0855 4.2175 -1.4376 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0135 4.9941 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8004 6.2590 -0.4977 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1347 4.6256 1.1085 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4524 4.8914 1.7634 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9064 6.3043 1.7880 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1007 6.8210 0.4737 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.0970 5.2828 1.9274 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0413 5.9123 1.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3851 7.0098 1.9771 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8964 5.4485 0.3003 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3047 5.1900 0.7369 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2734 6.1979 0.1015 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9454 7.6247 0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6736 5.9022 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7929 3.9227 0.6287 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4488 2.7230 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9109 1.7830 0.8696 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6463 2.3321 -1.2469 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6169 3.5427 -2.1979 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5892 2.9706 -3.4974 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8301 1.5623 -1.5453 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0803 1.5115 -0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0684 1.9545 -1.6860 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5625 1.0384 0.3429 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9581 2.2189 1.1930 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4687 1.7473 2.5509 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8601 2.9329 3.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6334 0.7965 2.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6947 0.0971 1.0013 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5558 -1.2476 0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1719 -2.0685 1.5467 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8095 -1.8624 -0.6754 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8797 -2.9329 -0.6310 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0574 -3.4997 -2.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2181 -2.2312 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6059 -2.2635 -1.3708 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5234 -3.0141 -0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3568 -2.5526 -0.9346 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6348 -4.3807 -0.2511 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7236 -5.3634 -1.3879 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8755 -6.7865 -0.9945 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1112 -6.9016 -0.2127 N 0 0 1 0 0 0 0 0 0 0 0 0
1.6180 -4.6248 0.7235 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3797 -5.2560 0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2406 -6.3567 1.3411 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8760 -4.8426 -0.0283 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7679 -6.0494 -0.2546 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1276 -7.0930 -1.1100 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0886 -8.2903 -1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7334 -6.6125 -2.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6106 -3.9734 0.8928 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4684 -2.9121 0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1373 -1.7736 1.1182 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7088 -2.8917 -0.1774 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8532 -3.2079 0.7521 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7577 -4.5320 1.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1210 -4.7213 2.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0615 -5.9617 3.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6278 -7.0551 2.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2663 -6.8991 1.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3218 -5.6358 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8992 -1.7086 -0.9814 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7646 -0.6151 -0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6961 -0.4993 -1.6983 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7435 0.4115 0.2367 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1368 0.8168 0.7108 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8766 -0.3666 1.3074 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2114 0.0956 1.7293 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.8247 1.4960 0.1176 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0319 2.1137 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7866 1.6401 -0.9034 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7189 3.1365 -2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1063 4.4084 -3.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9268 4.5515 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4868 2.8135 -3.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6410 2.1391 -1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6563 4.4656 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2826 5.4316 -3.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9913 5.9552 -2.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7058 4.8115 -3.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8999 2.7935 -2.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3038 4.3312 -2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9282 3.5354 1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2565 4.2159 1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3134 4.5466 2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1555 6.9721 2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8478 6.3642 2.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0424 6.6142 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8946 7.8479 0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2445 5.2621 2.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8922 6.2975 -0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4577 4.5298 -0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3471 5.4711 1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1714 6.1181 -0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0029 7.7246 1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7303 8.3280 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0110 7.9516 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1957 5.1916 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6248 5.5632 1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2877 6.8435 0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7593 1.7225 -1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7038 4.1242 -2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5675 4.0696 -2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9299 3.6530 -4.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6950 0.9132 -2.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5401 0.4607 0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8406 2.7032 0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1757 2.9440 1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6330 1.1940 3.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1889 3.7420 2.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6381 2.6525 4.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9138 3.2633 3.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3769 0.9411 3.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2710 -0.2603 2.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1342 0.8741 1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1362 0.4787 1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2964 -1.0285 -1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7743 -3.6681 0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0989 -4.6198 -1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1493 -3.3264 -2.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9841 -3.2115 -2.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3738 -1.4320 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2104 -1.9065 0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9925 -3.0241 -0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5260 -1.9395 -2.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6272 -4.4742 0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9417 -5.1625 -2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6811 -5.0853 -1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0319 -7.3852 -1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0952 -7.2399 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0102 -6.4301 0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3228 -7.9211 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9038 -4.2261 1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6945 -4.3763 -0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7522 -5.8313 -0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8994 -6.5092 0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2345 -7.4850 -0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1294 -7.9489 -1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7961 -8.8129 -2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9188 -8.9364 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0879 -7.2904 -2.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6203 -6.7059 -3.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3348 -5.5894 -2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4106 -4.2361 1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6916 -3.7891 -0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8206 -2.4721 1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7822 -3.0832 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6863 -3.8204 3.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5648 -6.0787 4.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5590 -8.0308 3.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7208 -7.7791 0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8449 -5.5630 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2626 -1.6998 -1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4027 -0.2210 1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0664 1.6556 1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7232 1.1087 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0695 -1.1165 0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3809 -0.8198 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1008 0.9546 2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7476 0.2579 0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7046 1.9564 1.1315 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 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
9 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
17 21 1 0 0 0 0
21 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
24 27 1 0 0 0 0
27 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
32 34 1 0 0 0 0
30 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
38 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 1 0 0 0 0
45 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
52 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
60 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
71 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
76 5 1 0 0 0 0
67 62 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
2 81 1 0 0 0 0
2 82 1 0 0 0 0
3 83 1 1 0 0 0
4 84 1 0 0 0 0
4 85 1 0 0 0 0
4 86 1 0 0 0 0
5 87 1 6 0 0 0
6 88 1 0 0 0 0
9 89 1 6 0 0 0
10 90 1 0 0 0 0
10 91 1 0 0 0 0
11 92 1 0 0 0 0
11 93 1 0 0 0 0
12 94 1 0 0 0 0
12 95 1 0 0 0 0
13 96 1 0 0 0 0
16 97 1 0 0 0 0
16 98 1 0 0 0 0
17 99 1 1 0 0 0
18100 1 6 0 0 0
19101 1 0 0 0 0
19102 1 0 0 0 0
19103 1 0 0 0 0
20104 1 0 0 0 0
20105 1 0 0 0 0
20106 1 0 0 0 0
24107 1 6 0 0 0
25108 1 0 0 0 0
25109 1 0 0 0 0
26110 1 0 0 0 0
27111 1 0 0 0 0
30112 1 6 0 0 0
31113 1 0 0 0 0
31114 1 0 0 0 0
32115 1 1 0 0 0
33116 1 0 0 0 0
33117 1 0 0 0 0
33118 1 0 0 0 0
34119 1 0 0 0 0
34120 1 0 0 0 0
34121 1 0 0 0 0
35122 1 0 0 0 0
38123 1 6 0 0 0
39124 1 1 0 0 0
40125 1 0 0 0 0
40126 1 0 0 0 0
40127 1 0 0 0 0
41128 1 0 0 0 0
41129 1 0 0 0 0
41130 1 0 0 0 0
42131 1 0 0 0 0
45132 1 1 0 0 0
46133 1 0 0 0 0
46134 1 0 0 0 0
47135 1 0 0 0 0
47136 1 0 0 0 0
48137 1 0 0 0 0
48138 1 0 0 0 0
49139 1 0 0 0 0
52140 1 6 0 0 0
53141 1 0 0 0 0
53142 1 0 0 0 0
54143 1 1 0 0 0
55144 1 0 0 0 0
55145 1 0 0 0 0
55146 1 0 0 0 0
56147 1 0 0 0 0
56148 1 0 0 0 0
56149 1 0 0 0 0
57150 1 0 0 0 0
60151 1 6 0 0 0
61152 1 0 0 0 0
61153 1 0 0 0 0
63154 1 0 0 0 0
64155 1 0 0 0 0
65156 1 0 0 0 0
66157 1 0 0 0 0
67158 1 0 0 0 0
68159 1 0 0 0 0
71160 1 1 0 0 0
72161 1 0 0 0 0
72162 1 0 0 0 0
73163 1 0 0 0 0
73164 1 0 0 0 0
74165 1 0 0 0 0
74166 1 0 0 0 0
75167 1 0 0 0 0
M END
3D MOL for NP0009355 (Pelgipeptin B)
RDKit 3D
167168 0 0 0 0 0 0 0 0999 V2000
-6.8906 3.8777 -2.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5821 3.0921 -2.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4209 3.9441 -1.9057 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3226 5.1104 -2.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1479 3.2222 -1.7799 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0855 4.2175 -1.4376 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0135 4.9941 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8004 6.2590 -0.4977 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1347 4.6256 1.1085 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4524 4.8914 1.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9064 6.3043 1.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1007 6.8210 0.4737 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0970 5.2828 1.9274 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0413 5.9123 1.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3851 7.0098 1.9771 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8964 5.4485 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3047 5.1900 0.7369 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2734 6.1979 0.1015 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9454 7.6247 0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6736 5.9022 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7929 3.9227 0.6287 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4488 2.7230 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9109 1.7830 0.8696 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6463 2.3321 -1.2469 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6169 3.5427 -2.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5892 2.9706 -3.4974 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8301 1.5623 -1.5453 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0803 1.5115 -0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0684 1.9545 -1.6860 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5625 1.0384 0.3429 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9581 2.2189 1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4687 1.7473 2.5509 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8601 2.9329 3.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6334 0.7965 2.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6947 0.0971 1.0013 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5558 -1.2476 0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1719 -2.0685 1.5467 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8095 -1.8624 -0.6754 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8797 -2.9329 -0.6310 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0574 -3.4997 -2.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2181 -2.2312 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6059 -2.2635 -1.3708 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5234 -3.0141 -0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3568 -2.5526 -0.9346 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6348 -4.3807 -0.2511 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7236 -5.3634 -1.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8755 -6.7865 -0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1112 -6.9016 -0.2127 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6180 -4.6248 0.7235 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3797 -5.2560 0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2406 -6.3567 1.3411 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8760 -4.8426 -0.0283 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7679 -6.0494 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1276 -7.0930 -1.1100 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0886 -8.2903 -1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7334 -6.6125 -2.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6106 -3.9734 0.8928 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4684 -2.9121 0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1373 -1.7736 1.1182 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7088 -2.8917 -0.1774 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8532 -3.2079 0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7577 -4.5320 1.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1210 -4.7213 2.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0615 -5.9617 3.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6278 -7.0551 2.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2663 -6.8991 1.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3218 -5.6358 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8992 -1.7086 -0.9814 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7646 -0.6151 -0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6961 -0.4993 -1.6983 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7435 0.4115 0.2367 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1368 0.8168 0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8766 -0.3666 1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2114 0.0956 1.7293 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8247 1.4960 0.1176 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0319 2.1137 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7866 1.6401 -0.9034 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7189 3.1365 -2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1063 4.4084 -3.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9268 4.5515 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4868 2.8135 -3.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6410 2.1391 -1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6563 4.4656 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2826 5.4316 -3.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9913 5.9552 -2.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7058 4.8115 -3.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8999 2.7935 -2.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3038 4.3312 -2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9282 3.5354 1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2565 4.2159 1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3134 4.5466 2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1555 6.9721 2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8478 6.3642 2.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0424 6.6142 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8946 7.8479 0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2445 5.2621 2.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8922 6.2975 -0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4577 4.5298 -0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3471 5.4711 1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1714 6.1181 -0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0029 7.7246 1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7303 8.3280 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0110 7.9516 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1957 5.1916 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6248 5.5632 1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2877 6.8435 0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7593 1.7225 -1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7038 4.1242 -2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5675 4.0696 -2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9299 3.6530 -4.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6950 0.9132 -2.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5401 0.4607 0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8406 2.7032 0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1757 2.9440 1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6330 1.1940 3.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1889 3.7420 2.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6381 2.6525 4.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9138 3.2633 3.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3769 0.9411 3.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2710 -0.2603 2.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1342 0.8741 1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1362 0.4787 1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2964 -1.0285 -1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7743 -3.6681 0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0989 -4.6198 -1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1493 -3.3264 -2.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9841 -3.2115 -2.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3738 -1.4320 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2104 -1.9065 0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9925 -3.0241 -0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5260 -1.9395 -2.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6272 -4.4742 0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9417 -5.1625 -2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6811 -5.0853 -1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0319 -7.3852 -1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0952 -7.2399 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0102 -6.4301 0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3228 -7.9211 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9038 -4.2261 1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6945 -4.3763 -0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7522 -5.8313 -0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8994 -6.5092 0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2345 -7.4850 -0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1294 -7.9489 -1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7961 -8.8129 -2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9188 -8.9364 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0879 -7.2904 -2.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6203 -6.7059 -3.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3348 -5.5894 -2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4106 -4.2361 1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6916 -3.7891 -0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8206 -2.4721 1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7822 -3.0832 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6863 -3.8204 3.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5648 -6.0787 4.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5590 -8.0308 3.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7208 -7.7791 0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8449 -5.5630 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2626 -1.6998 -1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4027 -0.2210 1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0664 1.6556 1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7232 1.1087 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0695 -1.1165 0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3809 -0.8198 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1008 0.9546 2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7476 0.2579 0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7046 1.9564 1.1315 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 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
9 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
17 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
24 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
32 34 1 0
30 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
39 41 1 0
38 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 1 0
45 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
54 56 1 0
52 57 1 0
57 58 1 0
58 59 2 0
58 60 1 0
60 61 1 0
61 62 1 0
62 63 2 0
63 64 1 0
64 65 2 0
65 66 1 0
66 67 2 0
60 68 1 0
68 69 1 0
69 70 2 0
69 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
71 75 1 0
75 76 1 0
76 77 2 0
76 5 1 0
67 62 1 0
1 78 1 0
1 79 1 0
1 80 1 0
2 81 1 0
2 82 1 0
3 83 1 1
4 84 1 0
4 85 1 0
4 86 1 0
5 87 1 6
6 88 1 0
9 89 1 6
10 90 1 0
10 91 1 0
11 92 1 0
11 93 1 0
12 94 1 0
12 95 1 0
13 96 1 0
16 97 1 0
16 98 1 0
17 99 1 1
18100 1 6
19101 1 0
19102 1 0
19103 1 0
20104 1 0
20105 1 0
20106 1 0
24107 1 6
25108 1 0
25109 1 0
26110 1 0
27111 1 0
30112 1 6
31113 1 0
31114 1 0
32115 1 1
33116 1 0
33117 1 0
33118 1 0
34119 1 0
34120 1 0
34121 1 0
35122 1 0
38123 1 6
39124 1 1
40125 1 0
40126 1 0
40127 1 0
41128 1 0
41129 1 0
41130 1 0
42131 1 0
45132 1 1
46133 1 0
46134 1 0
47135 1 0
47136 1 0
48137 1 0
48138 1 0
49139 1 0
52140 1 6
53141 1 0
53142 1 0
54143 1 1
55144 1 0
55145 1 0
55146 1 0
56147 1 0
56148 1 0
56149 1 0
57150 1 0
60151 1 6
61152 1 0
61153 1 0
63154 1 0
64155 1 0
65156 1 0
66157 1 0
67158 1 0
68159 1 0
71160 1 1
72161 1 0
72162 1 0
73163 1 0
73164 1 0
74165 1 0
74166 1 0
75167 1 0
M END
3D SDF for NP0009355 (Pelgipeptin B)
Mrv1652307012120323D
167168 0 0 0 0 999 V2000
-6.8906 3.8777 -2.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5821 3.0921 -2.3329 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4209 3.9441 -1.9057 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3226 5.1104 -2.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1479 3.2222 -1.7799 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0855 4.2175 -1.4376 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0135 4.9941 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8004 6.2590 -0.4977 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1347 4.6256 1.1085 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4524 4.8914 1.7634 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9064 6.3043 1.7880 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1007 6.8210 0.4737 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.0970 5.2828 1.9274 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0413 5.9123 1.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3851 7.0098 1.9771 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8964 5.4485 0.3003 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3047 5.1900 0.7369 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2734 6.1979 0.1015 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9454 7.6247 0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6736 5.9022 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7929 3.9227 0.6287 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4488 2.7230 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9109 1.7830 0.8696 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6463 2.3321 -1.2469 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6169 3.5427 -2.1979 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5892 2.9706 -3.4974 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8301 1.5623 -1.5453 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0803 1.5115 -0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0684 1.9545 -1.6860 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5625 1.0384 0.3429 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9581 2.2189 1.1930 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4687 1.7473 2.5509 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8601 2.9329 3.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6334 0.7965 2.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6947 0.0971 1.0013 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5558 -1.2476 0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1719 -2.0685 1.5467 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8095 -1.8624 -0.6754 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8797 -2.9329 -0.6310 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0574 -3.4997 -2.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2181 -2.2312 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6059 -2.2635 -1.3708 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5234 -3.0141 -0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3568 -2.5526 -0.9346 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6348 -4.3807 -0.2511 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7236 -5.3634 -1.3879 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8755 -6.7865 -0.9945 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1112 -6.9016 -0.2127 N 0 0 1 0 0 0 0 0 0 0 0 0
1.6180 -4.6248 0.7235 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3797 -5.2560 0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2406 -6.3567 1.3411 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8760 -4.8426 -0.0283 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7679 -6.0494 -0.2546 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1276 -7.0930 -1.1100 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0886 -8.2903 -1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7334 -6.6125 -2.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6106 -3.9734 0.8928 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4684 -2.9121 0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1373 -1.7736 1.1182 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7088 -2.8917 -0.1774 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8532 -3.2079 0.7521 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7577 -4.5320 1.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1210 -4.7213 2.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0615 -5.9617 3.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6278 -7.0551 2.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2663 -6.8991 1.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3218 -5.6358 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8992 -1.7086 -0.9814 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7646 -0.6151 -0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6961 -0.4993 -1.6983 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7435 0.4115 0.2367 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1368 0.8168 0.7108 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8766 -0.3666 1.3074 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2114 0.0956 1.7293 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.8247 1.4960 0.1176 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0319 2.1137 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7866 1.6401 -0.9034 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7189 3.1365 -2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1063 4.4084 -3.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9268 4.5515 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4868 2.8135 -3.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6410 2.1391 -1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6563 4.4656 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2826 5.4316 -3.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9913 5.9552 -2.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7058 4.8115 -3.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8999 2.7935 -2.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3038 4.3312 -2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9282 3.5354 1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2565 4.2159 1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3134 4.5466 2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1555 6.9721 2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8478 6.3642 2.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0424 6.6142 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8946 7.8479 0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2445 5.2621 2.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8922 6.2975 -0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4577 4.5298 -0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3471 5.4711 1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1714 6.1181 -0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0029 7.7246 1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7303 8.3280 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0110 7.9516 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1957 5.1916 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6248 5.5632 1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2877 6.8435 0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7593 1.7225 -1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7038 4.1242 -2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5675 4.0696 -2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9299 3.6530 -4.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6950 0.9132 -2.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5401 0.4607 0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8406 2.7032 0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1757 2.9440 1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6330 1.1940 3.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1889 3.7420 2.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6381 2.6525 4.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9138 3.2633 3.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3769 0.9411 3.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2710 -0.2603 2.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1342 0.8741 1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1362 0.4787 1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2964 -1.0285 -1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7743 -3.6681 0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0989 -4.6198 -1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1493 -3.3264 -2.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9841 -3.2115 -2.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3738 -1.4320 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2104 -1.9065 0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9925 -3.0241 -0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5260 -1.9395 -2.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6272 -4.4742 0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9417 -5.1625 -2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6811 -5.0853 -1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0319 -7.3852 -1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0952 -7.2399 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0102 -6.4301 0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3228 -7.9211 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9038 -4.2261 1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6945 -4.3763 -0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7522 -5.8313 -0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8994 -6.5092 0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2345 -7.4850 -0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1294 -7.9489 -1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7961 -8.8129 -2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9188 -8.9364 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0879 -7.2904 -2.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6203 -6.7059 -3.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3348 -5.5894 -2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4106 -4.2361 1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6916 -3.7891 -0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8206 -2.4721 1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7822 -3.0832 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6863 -3.8204 3.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5648 -6.0787 4.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5590 -8.0308 3.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7208 -7.7791 0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8449 -5.5630 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2626 -1.6998 -1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4027 -0.2210 1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0664 1.6556 1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7232 1.1087 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0695 -1.1165 0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3809 -0.8198 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1008 0.9546 2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7476 0.2579 0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7046 1.9564 1.1315 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 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
9 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
17 21 1 0 0 0 0
21 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
24 27 1 0 0 0 0
27 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
32 34 1 0 0 0 0
30 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
38 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 1 0 0 0 0
45 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
52 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
60 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
71 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
76 5 1 0 0 0 0
67 62 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
2 81 1 0 0 0 0
2 82 1 0 0 0 0
3 83 1 1 0 0 0
4 84 1 0 0 0 0
4 85 1 0 0 0 0
4 86 1 0 0 0 0
5 87 1 6 0 0 0
6 88 1 0 0 0 0
9 89 1 6 0 0 0
10 90 1 0 0 0 0
10 91 1 0 0 0 0
11 92 1 0 0 0 0
11 93 1 0 0 0 0
12 94 1 0 0 0 0
12 95 1 0 0 0 0
13 96 1 0 0 0 0
16 97 1 0 0 0 0
16 98 1 0 0 0 0
17 99 1 1 0 0 0
18100 1 6 0 0 0
19101 1 0 0 0 0
19102 1 0 0 0 0
19103 1 0 0 0 0
20104 1 0 0 0 0
20105 1 0 0 0 0
20106 1 0 0 0 0
24107 1 6 0 0 0
25108 1 0 0 0 0
25109 1 0 0 0 0
26110 1 0 0 0 0
27111 1 0 0 0 0
30112 1 6 0 0 0
31113 1 0 0 0 0
31114 1 0 0 0 0
32115 1 1 0 0 0
33116 1 0 0 0 0
33117 1 0 0 0 0
33118 1 0 0 0 0
34119 1 0 0 0 0
34120 1 0 0 0 0
34121 1 0 0 0 0
35122 1 0 0 0 0
38123 1 6 0 0 0
39124 1 1 0 0 0
40125 1 0 0 0 0
40126 1 0 0 0 0
40127 1 0 0 0 0
41128 1 0 0 0 0
41129 1 0 0 0 0
41130 1 0 0 0 0
42131 1 0 0 0 0
45132 1 1 0 0 0
46133 1 0 0 0 0
46134 1 0 0 0 0
47135 1 0 0 0 0
47136 1 0 0 0 0
48137 1 0 0 0 0
48138 1 0 0 0 0
49139 1 0 0 0 0
52140 1 6 0 0 0
53141 1 0 0 0 0
53142 1 0 0 0 0
54143 1 1 0 0 0
55144 1 0 0 0 0
55145 1 0 0 0 0
55146 1 0 0 0 0
56147 1 0 0 0 0
56148 1 0 0 0 0
56149 1 0 0 0 0
57150 1 0 0 0 0
60151 1 6 0 0 0
61152 1 0 0 0 0
61153 1 0 0 0 0
63154 1 0 0 0 0
64155 1 0 0 0 0
65156 1 0 0 0 0
66157 1 0 0 0 0
67158 1 0 0 0 0
68159 1 0 0 0 0
71160 1 1 0 0 0
72161 1 0 0 0 0
72162 1 0 0 0 0
73163 1 0 0 0 0
73164 1 0 0 0 0
74165 1 0 0 0 0
74166 1 0 0 0 0
75167 1 0 0 0 0
M END
> <DATABASE_ID>
NP0009355
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([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])(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])(OC1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H90N12O12/c1-11-32(10)44-52(75)59-35(18-21-55)45(68)61-39(25-33-15-13-12-14-16-33)50(73)60-37(23-28(2)3)48(71)58-36(19-22-56)47(70)64-43(31(8)9)51(74)62-38(24-29(4)5)49(72)63-40(27-66)53(76)77-41(30(6)7)26-42(67)57-34(17-20-54)46(69)65-44/h12-16,28-32,34-41,43-44,66H,11,17-27,54-56H2,1-10H3,(H,57,67)(H,58,71)(H,59,75)(H,60,73)(H,61,68)(H,62,74)(H,63,72)(H,64,70)(H,65,69)/t32-,34-,35-,36-,37+,38+,39+,40+,41+,43+,44+/m0/s1
> <INCHI_KEY>
MPFVYQZRZAOSRX-UHFFFAOYSA-N
> <FORMULA>
C53H90N12O12
> <MOLECULAR_WEIGHT>
1087.375
> <EXACT_MASS>
1086.680116386
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
167
> <JCHEM_AVERAGE_POLARIZABILITY>
117.04186969189045
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,6R,9R,12S,15R,18R,21S,24R,27S,31R)-12,21,27-tris(2-aminoethyl)-18-benzyl-24-[(2S)-butan-2-yl]-3-(hydroxymethyl)-6,15-bis(2-methylpropyl)-9,31-bis(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone
> <ALOGPS_LOGP>
0.20
> <JCHEM_LOGP>
-1.6080108809999996
> <ALOGPS_LOGS>
-4.25
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
3
> <JCHEM_PKA>
11.95635541772846
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.550870919960662
> <JCHEM_PKA_STRONGEST_BASIC>
10.012078064858978
> <JCHEM_POLAR_SURFACE_AREA>
386.48999999999984
> <JCHEM_REFRACTIVITY>
284.94600000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.13e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R,6R,9R,12S,15R,18R,21S,24R,27S,31R)-12,21,27-tris(2-aminoethyl)-18-benzyl-24-[(2S)-butan-2-yl]-3-(hydroxymethyl)-9,31-diisopropyl-6,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0009355 (Pelgipeptin B)
RDKit 3D
167168 0 0 0 0 0 0 0 0999 V2000
-6.8906 3.8777 -2.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5821 3.0921 -2.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4209 3.9441 -1.9057 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3226 5.1104 -2.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1479 3.2222 -1.7799 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0855 4.2175 -1.4376 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0135 4.9941 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8004 6.2590 -0.4977 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1347 4.6256 1.1085 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4524 4.8914 1.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9064 6.3043 1.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1007 6.8210 0.4737 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0970 5.2828 1.9274 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0413 5.9123 1.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3851 7.0098 1.9771 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8964 5.4485 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3047 5.1900 0.7369 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2734 6.1979 0.1015 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9454 7.6247 0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6736 5.9022 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7929 3.9227 0.6287 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4488 2.7230 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9109 1.7830 0.8696 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6463 2.3321 -1.2469 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6169 3.5427 -2.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5892 2.9706 -3.4974 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8301 1.5623 -1.5453 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0803 1.5115 -0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0684 1.9545 -1.6860 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5625 1.0384 0.3429 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9581 2.2189 1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4687 1.7473 2.5509 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8601 2.9329 3.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6334 0.7965 2.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6947 0.0971 1.0013 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5558 -1.2476 0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1719 -2.0685 1.5467 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8095 -1.8624 -0.6754 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8797 -2.9329 -0.6310 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0574 -3.4997 -2.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2181 -2.2312 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6059 -2.2635 -1.3708 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5234 -3.0141 -0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3568 -2.5526 -0.9346 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6348 -4.3807 -0.2511 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7236 -5.3634 -1.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8755 -6.7865 -0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1112 -6.9016 -0.2127 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6180 -4.6248 0.7235 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3797 -5.2560 0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2406 -6.3567 1.3411 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8760 -4.8426 -0.0283 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7679 -6.0494 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1276 -7.0930 -1.1100 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0886 -8.2903 -1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7334 -6.6125 -2.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6106 -3.9734 0.8928 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4684 -2.9121 0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1373 -1.7736 1.1182 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7088 -2.8917 -0.1774 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8532 -3.2079 0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7577 -4.5320 1.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1210 -4.7213 2.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0615 -5.9617 3.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6278 -7.0551 2.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2663 -6.8991 1.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3218 -5.6358 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8992 -1.7086 -0.9814 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7646 -0.6151 -0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6961 -0.4993 -1.6983 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7435 0.4115 0.2367 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1368 0.8168 0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8766 -0.3666 1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2114 0.0956 1.7293 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8247 1.4960 0.1176 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0319 2.1137 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7866 1.6401 -0.9034 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7189 3.1365 -2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1063 4.4084 -3.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9268 4.5515 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4868 2.8135 -3.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6410 2.1391 -1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6563 4.4656 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2826 5.4316 -3.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9913 5.9552 -2.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7058 4.8115 -3.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8999 2.7935 -2.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3038 4.3312 -2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9282 3.5354 1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2565 4.2159 1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3134 4.5466 2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1555 6.9721 2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8478 6.3642 2.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0424 6.6142 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8946 7.8479 0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2445 5.2621 2.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8922 6.2975 -0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4577 4.5298 -0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3471 5.4711 1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1714 6.1181 -0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0029 7.7246 1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7303 8.3280 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0110 7.9516 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1957 5.1916 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6248 5.5632 1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2877 6.8435 0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7593 1.7225 -1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7038 4.1242 -2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5675 4.0696 -2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9299 3.6530 -4.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6950 0.9132 -2.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5401 0.4607 0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8406 2.7032 0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1757 2.9440 1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6330 1.1940 3.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1889 3.7420 2.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6381 2.6525 4.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9138 3.2633 3.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3769 0.9411 3.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2710 -0.2603 2.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1342 0.8741 1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1362 0.4787 1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2964 -1.0285 -1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7743 -3.6681 0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0989 -4.6198 -1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1493 -3.3264 -2.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9841 -3.2115 -2.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3738 -1.4320 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2104 -1.9065 0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9925 -3.0241 -0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5260 -1.9395 -2.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6272 -4.4742 0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9417 -5.1625 -2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6811 -5.0853 -1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0319 -7.3852 -1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0952 -7.2399 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0102 -6.4301 0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3228 -7.9211 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9038 -4.2261 1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6945 -4.3763 -0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7522 -5.8313 -0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8994 -6.5092 0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2345 -7.4850 -0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1294 -7.9489 -1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7961 -8.8129 -2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9188 -8.9364 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0879 -7.2904 -2.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6203 -6.7059 -3.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3348 -5.5894 -2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4106 -4.2361 1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6916 -3.7891 -0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8206 -2.4721 1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7822 -3.0832 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6863 -3.8204 3.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5648 -6.0787 4.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5590 -8.0308 3.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7208 -7.7791 0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8449 -5.5630 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2626 -1.6998 -1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4027 -0.2210 1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0664 1.6556 1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7232 1.1087 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0695 -1.1165 0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3809 -0.8198 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1008 0.9546 2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7476 0.2579 0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7046 1.9564 1.1315 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 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
9 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
17 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
24 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
32 34 1 0
30 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
39 41 1 0
38 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 1 0
45 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
54 56 1 0
52 57 1 0
57 58 1 0
58 59 2 0
58 60 1 0
60 61 1 0
61 62 1 0
62 63 2 0
63 64 1 0
64 65 2 0
65 66 1 0
66 67 2 0
60 68 1 0
68 69 1 0
69 70 2 0
69 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
71 75 1 0
75 76 1 0
76 77 2 0
76 5 1 0
67 62 1 0
1 78 1 0
1 79 1 0
1 80 1 0
2 81 1 0
2 82 1 0
3 83 1 1
4 84 1 0
4 85 1 0
4 86 1 0
5 87 1 6
6 88 1 0
9 89 1 6
10 90 1 0
10 91 1 0
11 92 1 0
11 93 1 0
12 94 1 0
12 95 1 0
13 96 1 0
16 97 1 0
16 98 1 0
17 99 1 1
18100 1 6
19101 1 0
19102 1 0
19103 1 0
20104 1 0
20105 1 0
20106 1 0
24107 1 6
25108 1 0
25109 1 0
26110 1 0
27111 1 0
30112 1 6
31113 1 0
31114 1 0
32115 1 1
33116 1 0
33117 1 0
33118 1 0
34119 1 0
34120 1 0
34121 1 0
35122 1 0
38123 1 6
39124 1 1
40125 1 0
40126 1 0
40127 1 0
41128 1 0
41129 1 0
41130 1 0
42131 1 0
45132 1 1
46133 1 0
46134 1 0
47135 1 0
47136 1 0
48137 1 0
48138 1 0
49139 1 0
52140 1 6
53141 1 0
53142 1 0
54143 1 1
55144 1 0
55145 1 0
55146 1 0
56147 1 0
56148 1 0
56149 1 0
57150 1 0
60151 1 6
61152 1 0
61153 1 0
63154 1 0
64155 1 0
65156 1 0
66157 1 0
67158 1 0
68159 1 0
71160 1 1
72161 1 0
72162 1 0
73163 1 0
73164 1 0
74165 1 0
74166 1 0
75167 1 0
M END
PDB for NP0009355 (Pelgipeptin B)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -6.891 3.878 -2.295 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.582 3.092 -2.333 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.421 3.944 -1.906 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.323 5.110 -2.887 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.148 3.222 -1.780 0.00 0.00 C+0 HETATM 6 N UNK 0 -2.086 4.218 -1.438 0.00 0.00 N+0 HETATM 7 C UNK 0 -2.014 4.994 -0.299 0.00 0.00 C+0 HETATM 8 O UNK 0 -1.800 6.259 -0.498 0.00 0.00 O+0 HETATM 9 C UNK 0 -2.135 4.626 1.109 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.452 4.891 1.763 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.906 6.304 1.788 0.00 0.00 C+0 HETATM 12 N UNK 0 -4.101 6.821 0.474 0.00 0.00 N+0 HETATM 13 N UNK 0 -1.097 5.283 1.927 0.00 0.00 N+0 HETATM 14 C UNK 0 0.041 5.912 1.419 0.00 0.00 C+0 HETATM 15 O UNK 0 0.385 7.010 1.977 0.00 0.00 O+0 HETATM 16 C UNK 0 0.896 5.449 0.300 0.00 0.00 C+0 HETATM 17 C UNK 0 2.305 5.190 0.737 0.00 0.00 C+0 HETATM 18 C UNK 0 3.273 6.198 0.102 0.00 0.00 C+0 HETATM 19 C UNK 0 2.945 7.625 0.477 0.00 0.00 C+0 HETATM 20 C UNK 0 4.674 5.902 0.587 0.00 0.00 C+0 HETATM 21 O UNK 0 2.793 3.923 0.629 0.00 0.00 O+0 HETATM 22 C UNK 0 2.449 2.723 0.156 0.00 0.00 C+0 HETATM 23 O UNK 0 1.911 1.783 0.870 0.00 0.00 O+0 HETATM 24 C UNK 0 2.646 2.332 -1.247 0.00 0.00 C+0 HETATM 25 C UNK 0 2.617 3.543 -2.198 0.00 0.00 C+0 HETATM 26 O UNK 0 2.589 2.971 -3.497 0.00 0.00 O+0 HETATM 27 N UNK 0 3.830 1.562 -1.545 0.00 0.00 N+0 HETATM 28 C UNK 0 5.080 1.512 -0.971 0.00 0.00 C+0 HETATM 29 O UNK 0 6.068 1.954 -1.686 0.00 0.00 O+0 HETATM 30 C UNK 0 5.563 1.038 0.343 0.00 0.00 C+0 HETATM 31 C UNK 0 5.958 2.219 1.193 0.00 0.00 C+0 HETATM 32 C UNK 0 6.469 1.747 2.551 0.00 0.00 C+0 HETATM 33 C UNK 0 6.860 2.933 3.393 0.00 0.00 C+0 HETATM 34 C UNK 0 7.633 0.797 2.422 0.00 0.00 C+0 HETATM 35 N UNK 0 4.695 0.097 1.001 0.00 0.00 N+0 HETATM 36 C UNK 0 4.556 -1.248 0.656 0.00 0.00 C+0 HETATM 37 O UNK 0 4.172 -2.068 1.547 0.00 0.00 O+0 HETATM 38 C UNK 0 4.809 -1.862 -0.675 0.00 0.00 C+0 HETATM 39 C UNK 0 5.880 -2.933 -0.631 0.00 0.00 C+0 HETATM 40 C UNK 0 6.057 -3.500 -2.023 0.00 0.00 C+0 HETATM 41 C UNK 0 7.218 -2.231 -0.327 0.00 0.00 C+0 HETATM 42 N UNK 0 3.606 -2.264 -1.371 0.00 0.00 N+0 HETATM 43 C UNK 0 2.523 -3.014 -0.875 0.00 0.00 C+0 HETATM 44 O UNK 0 1.357 -2.553 -0.935 0.00 0.00 O+0 HETATM 45 C UNK 0 2.635 -4.381 -0.251 0.00 0.00 C+0 HETATM 46 C UNK 0 2.724 -5.363 -1.388 0.00 0.00 C+0 HETATM 47 C UNK 0 2.876 -6.787 -0.995 0.00 0.00 C+0 HETATM 48 N UNK 0 4.111 -6.902 -0.213 0.00 0.00 N+0 HETATM 49 N UNK 0 1.618 -4.625 0.724 0.00 0.00 N+0 HETATM 50 C UNK 0 0.380 -5.256 0.682 0.00 0.00 C+0 HETATM 51 O UNK 0 0.241 -6.357 1.341 0.00 0.00 O+0 HETATM 52 C UNK 0 -0.876 -4.843 -0.028 0.00 0.00 C+0 HETATM 53 C UNK 0 -1.768 -6.049 -0.255 0.00 0.00 C+0 HETATM 54 C UNK 0 -1.128 -7.093 -1.110 0.00 0.00 C+0 HETATM 55 C UNK 0 -2.089 -8.290 -1.272 0.00 0.00 C+0 HETATM 56 C UNK 0 -0.733 -6.612 -2.493 0.00 0.00 C+0 HETATM 57 N UNK 0 -1.611 -3.973 0.893 0.00 0.00 N+0 HETATM 58 C UNK 0 -2.468 -2.912 0.613 0.00 0.00 C+0 HETATM 59 O UNK 0 -2.137 -1.774 1.118 0.00 0.00 O+0 HETATM 60 C UNK 0 -3.709 -2.892 -0.177 0.00 0.00 C+0 HETATM 61 C UNK 0 -4.853 -3.208 0.752 0.00 0.00 C+0 HETATM 62 C UNK 0 -4.758 -4.532 1.401 0.00 0.00 C+0 HETATM 63 C UNK 0 -4.121 -4.721 2.619 0.00 0.00 C+0 HETATM 64 C UNK 0 -4.061 -5.962 3.200 0.00 0.00 C+0 HETATM 65 C UNK 0 -4.628 -7.055 2.600 0.00 0.00 C+0 HETATM 66 C UNK 0 -5.266 -6.899 1.392 0.00 0.00 C+0 HETATM 67 C UNK 0 -5.322 -5.636 0.809 0.00 0.00 C+0 HETATM 68 N UNK 0 -3.899 -1.709 -0.981 0.00 0.00 N+0 HETATM 69 C UNK 0 -4.765 -0.615 -0.813 0.00 0.00 C+0 HETATM 70 O UNK 0 -5.696 -0.499 -1.698 0.00 0.00 O+0 HETATM 71 C UNK 0 -4.744 0.412 0.237 0.00 0.00 C+0 HETATM 72 C UNK 0 -6.137 0.817 0.711 0.00 0.00 C+0 HETATM 73 C UNK 0 -6.877 -0.367 1.307 0.00 0.00 C+0 HETATM 74 N UNK 0 -8.211 0.096 1.729 0.00 0.00 N+0 HETATM 75 N UNK 0 -3.825 1.496 0.118 0.00 0.00 N+0 HETATM 76 C UNK 0 -3.032 2.114 -0.805 0.00 0.00 C+0 HETATM 77 O UNK 0 -1.787 1.640 -0.903 0.00 0.00 O+0 HETATM 78 H UNK 0 -7.719 3.136 -2.125 0.00 0.00 H+0 HETATM 79 H UNK 0 -7.106 4.408 -3.224 0.00 0.00 H+0 HETATM 80 H UNK 0 -6.927 4.551 -1.386 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.487 2.813 -3.430 0.00 0.00 H+0 HETATM 82 H UNK 0 -5.641 2.139 -1.818 0.00 0.00 H+0 HETATM 83 H UNK 0 -4.656 4.466 -0.929 0.00 0.00 H+0 HETATM 84 H UNK 0 -3.283 5.432 -3.019 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.991 5.955 -2.581 0.00 0.00 H+0 HETATM 86 H UNK 0 -4.706 4.811 -3.896 0.00 0.00 H+0 HETATM 87 H UNK 0 -2.900 2.793 -2.784 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.304 4.331 -2.157 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.928 3.535 1.284 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.256 4.216 1.396 0.00 0.00 H+0 HETATM 91 H UNK 0 -3.313 4.547 2.842 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.155 6.972 2.292 0.00 0.00 H+0 HETATM 93 H UNK 0 -4.848 6.364 2.391 0.00 0.00 H+0 HETATM 94 H UNK 0 -5.042 6.614 0.073 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.895 7.848 0.380 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.244 5.262 2.965 0.00 0.00 H+0 HETATM 97 H UNK 0 0.892 6.298 -0.454 0.00 0.00 H+0 HETATM 98 H UNK 0 0.458 4.530 -0.142 0.00 0.00 H+0 HETATM 99 H UNK 0 2.347 5.471 1.839 0.00 0.00 H+0 HETATM 100 H UNK 0 3.171 6.118 -0.999 0.00 0.00 H+0 HETATM 101 H UNK 0 3.003 7.725 1.578 0.00 0.00 H+0 HETATM 102 H UNK 0 3.730 8.328 0.082 0.00 0.00 H+0 HETATM 103 H UNK 0 2.011 7.952 0.019 0.00 0.00 H+0 HETATM 104 H UNK 0 5.196 5.192 -0.085 0.00 0.00 H+0 HETATM 105 H UNK 0 4.625 5.563 1.642 0.00 0.00 H+0 HETATM 106 H UNK 0 5.288 6.843 0.568 0.00 0.00 H+0 HETATM 107 H UNK 0 1.759 1.722 -1.585 0.00 0.00 H+0 HETATM 108 H UNK 0 1.704 4.124 -2.130 0.00 0.00 H+0 HETATM 109 H UNK 0 3.567 4.070 -2.149 0.00 0.00 H+0 HETATM 110 H UNK 0 2.930 3.653 -4.162 0.00 0.00 H+0 HETATM 111 H UNK 0 3.695 0.913 -2.403 0.00 0.00 H+0 HETATM 112 H UNK 0 6.540 0.461 0.216 0.00 0.00 H+0 HETATM 113 H UNK 0 6.841 2.703 0.702 0.00 0.00 H+0 HETATM 114 H UNK 0 5.176 2.944 1.374 0.00 0.00 H+0 HETATM 115 H UNK 0 5.633 1.194 3.024 0.00 0.00 H+0 HETATM 116 H UNK 0 7.189 3.742 2.690 0.00 0.00 H+0 HETATM 117 H UNK 0 7.638 2.652 4.104 0.00 0.00 H+0 HETATM 118 H UNK 0 5.914 3.263 3.911 0.00 0.00 H+0 HETATM 119 H UNK 0 8.377 0.941 3.242 0.00 0.00 H+0 HETATM 120 H UNK 0 7.271 -0.260 2.529 0.00 0.00 H+0 HETATM 121 H UNK 0 8.134 0.874 1.438 0.00 0.00 H+0 HETATM 122 H UNK 0 4.136 0.479 1.811 0.00 0.00 H+0 HETATM 123 H UNK 0 5.296 -1.028 -1.263 0.00 0.00 H+0 HETATM 124 H UNK 0 5.774 -3.668 0.160 0.00 0.00 H+0 HETATM 125 H UNK 0 6.099 -4.620 -1.875 0.00 0.00 H+0 HETATM 126 H UNK 0 5.149 -3.326 -2.636 0.00 0.00 H+0 HETATM 127 H UNK 0 6.984 -3.212 -2.516 0.00 0.00 H+0 HETATM 128 H UNK 0 7.374 -1.432 -1.054 0.00 0.00 H+0 HETATM 129 H UNK 0 7.210 -1.907 0.724 0.00 0.00 H+0 HETATM 130 H UNK 0 7.992 -3.024 -0.509 0.00 0.00 H+0 HETATM 131 H UNK 0 3.526 -1.940 -2.400 0.00 0.00 H+0 HETATM 132 H UNK 0 3.627 -4.474 0.271 0.00 0.00 H+0 HETATM 133 H UNK 0 1.942 -5.162 -2.153 0.00 0.00 H+0 HETATM 134 H UNK 0 3.681 -5.085 -1.932 0.00 0.00 H+0 HETATM 135 H UNK 0 3.032 -7.385 -1.941 0.00 0.00 H+0 HETATM 136 H UNK 0 2.095 -7.240 -0.407 0.00 0.00 H+0 HETATM 137 H UNK 0 4.010 -6.430 0.707 0.00 0.00 H+0 HETATM 138 H UNK 0 4.323 -7.921 -0.079 0.00 0.00 H+0 HETATM 139 H UNK 0 1.904 -4.226 1.708 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.695 -4.376 -0.993 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.752 -5.831 -0.659 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.899 -6.509 0.771 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.235 -7.485 -0.614 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.129 -7.949 -1.338 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.796 -8.813 -2.195 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.919 -8.936 -0.400 0.00 0.00 H+0 HETATM 147 H UNK 0 0.088 -7.290 -2.844 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.620 -6.706 -3.164 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.335 -5.589 -2.509 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.411 -4.236 1.922 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.692 -3.789 -0.888 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.821 -2.472 1.604 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.782 -3.083 0.176 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.686 -3.820 3.056 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.565 -6.079 4.140 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.559 -8.031 3.091 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.721 -7.779 0.916 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.845 -5.563 -0.154 0.00 0.00 H+0 HETATM 159 H UNK 0 -3.263 -1.700 -1.856 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.403 -0.221 1.172 0.00 0.00 H+0 HETATM 161 H UNK 0 -6.066 1.656 1.399 0.00 0.00 H+0 HETATM 162 H UNK 0 -6.723 1.109 -0.173 0.00 0.00 H+0 HETATM 163 H UNK 0 -7.069 -1.117 0.524 0.00 0.00 H+0 HETATM 164 H UNK 0 -6.381 -0.820 2.159 0.00 0.00 H+0 HETATM 165 H UNK 0 -8.101 0.955 2.286 0.00 0.00 H+0 HETATM 166 H UNK 0 -8.748 0.258 0.833 0.00 0.00 H+0 HETATM 167 H UNK 0 -3.705 1.956 1.131 0.00 0.00 H+0 CONECT 1 2 78 79 80 CONECT 2 1 3 81 82 CONECT 3 2 4 5 83 CONECT 4 3 84 85 86 CONECT 5 3 6 76 87 CONECT 6 5 7 88 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 13 89 CONECT 10 9 11 90 91 CONECT 11 10 12 92 93 CONECT 12 11 94 95 CONECT 13 9 14 96 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 97 98 CONECT 17 16 18 21 99 CONECT 18 17 19 20 100 CONECT 19 18 101 102 103 CONECT 20 18 104 105 106 CONECT 21 17 22 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 27 107 CONECT 25 24 26 108 109 CONECT 26 25 110 CONECT 27 24 28 111 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 35 112 CONECT 31 30 32 113 114 CONECT 32 31 33 34 115 CONECT 33 32 116 117 118 CONECT 34 32 119 120 121 CONECT 35 30 36 122 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 42 123 CONECT 39 38 40 41 124 CONECT 40 39 125 126 127 CONECT 41 39 128 129 130 CONECT 42 38 43 131 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 49 132 CONECT 46 45 47 133 134 CONECT 47 46 48 135 136 CONECT 48 47 137 138 CONECT 49 45 50 139 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 57 140 CONECT 53 52 54 141 142 CONECT 54 53 55 56 143 CONECT 55 54 144 145 146 CONECT 56 54 147 148 149 CONECT 57 52 58 150 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 68 151 CONECT 61 60 62 152 153 CONECT 62 61 63 67 CONECT 63 62 64 154 CONECT 64 63 65 155 CONECT 65 64 66 156 CONECT 66 65 67 157 CONECT 67 66 62 158 CONECT 68 60 69 159 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 75 160 CONECT 72 71 73 161 162 CONECT 73 72 74 163 164 CONECT 74 73 165 166 CONECT 75 71 76 167 CONECT 76 75 77 5 CONECT 77 76 CONECT 78 1 CONECT 79 1 CONECT 80 1 CONECT 81 2 CONECT 82 2 CONECT 83 3 CONECT 84 4 CONECT 85 4 CONECT 86 4 CONECT 87 5 CONECT 88 6 CONECT 89 9 CONECT 90 10 CONECT 91 10 CONECT 92 11 CONECT 93 11 CONECT 94 12 CONECT 95 12 CONECT 96 13 CONECT 97 16 CONECT 98 16 CONECT 99 17 CONECT 100 18 CONECT 101 19 CONECT 102 19 CONECT 103 19 CONECT 104 20 CONECT 105 20 CONECT 106 20 CONECT 107 24 CONECT 108 25 CONECT 109 25 CONECT 110 26 CONECT 111 27 CONECT 112 30 CONECT 113 31 CONECT 114 31 CONECT 115 32 CONECT 116 33 CONECT 117 33 CONECT 118 33 CONECT 119 34 CONECT 120 34 CONECT 121 34 CONECT 122 35 CONECT 123 38 CONECT 124 39 CONECT 125 40 CONECT 126 40 CONECT 127 40 CONECT 128 41 CONECT 129 41 CONECT 130 41 CONECT 131 42 CONECT 132 45 CONECT 133 46 CONECT 134 46 CONECT 135 47 CONECT 136 47 CONECT 137 48 CONECT 138 48 CONECT 139 49 CONECT 140 52 CONECT 141 53 CONECT 142 53 CONECT 143 54 CONECT 144 55 CONECT 145 55 CONECT 146 55 CONECT 147 56 CONECT 148 56 CONECT 149 56 CONECT 150 57 CONECT 151 60 CONECT 152 61 CONECT 153 61 CONECT 154 63 CONECT 155 64 CONECT 156 65 CONECT 157 66 CONECT 158 67 CONECT 159 68 CONECT 160 71 CONECT 161 72 CONECT 162 72 CONECT 163 73 CONECT 164 73 CONECT 165 74 CONECT 166 74 CONECT 167 75 MASTER 0 0 0 0 0 0 0 0 167 0 336 0 END SMILES for NP0009355 (Pelgipeptin B)[H]OC([H])([H])[C@@]1([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])(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])(OC1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0009355 (Pelgipeptin B)InChI=1S/C53H90N12O12/c1-11-32(10)44-52(75)59-35(18-21-55)45(68)61-39(25-33-15-13-12-14-16-33)50(73)60-37(23-28(2)3)48(71)58-36(19-22-56)47(70)64-43(31(8)9)51(74)62-38(24-29(4)5)49(72)63-40(27-66)53(76)77-41(30(6)7)26-42(67)57-34(17-20-54)46(69)65-44/h12-16,28-32,34-41,43-44,66H,11,17-27,54-56H2,1-10H3,(H,57,67)(H,58,71)(H,59,75)(H,60,73)(H,61,68)(H,62,74)(H,63,72)(H,64,70)(H,65,69)/t32-,34-,35-,36-,37+,38+,39+,40+,41+,43+,44+/m0/s1 3D Structure for NP0009355 (Pelgipeptin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C53H90N12O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1087.3750 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1086.68012 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R,6R,9R,12S,15R,18R,21S,24R,27S,31R)-12,21,27-tris(2-aminoethyl)-18-benzyl-24-[(2S)-butan-2-yl]-3-(hydroxymethyl)-6,15-bis(2-methylpropyl)-9,31-bis(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R,6R,9R,12S,15R,18R,21S,24R,27S,31R)-12,21,27-tris(2-aminoethyl)-18-benzyl-24-[(2S)-butan-2-yl]-3-(hydroxymethyl)-9,31-diisopropyl-6,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C1NC(=O)C(CCN)NC(=O)CC(OC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCN)NC1=O)C(C)C)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H90N12O12/c1-11-32(10)44-52(75)59-35(18-21-55)45(68)61-39(25-33-15-13-12-14-16-33)50(73)60-37(23-28(2)3)48(71)58-36(19-22-56)47(70)64-43(31(8)9)51(74)62-38(24-29(4)5)49(72)63-40(27-66)53(76)77-41(30(6)7)26-42(67)57-34(17-20-54)46(69)65-44/h12-16,28-32,34-41,43-44,66H,11,17-27,54-56H2,1-10H3,(H,57,67)(H,58,71)(H,59,75)(H,60,73)(H,61,68)(H,62,74)(H,63,72)(H,64,70)(H,65,69) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MPFVYQZRZAOSRX-UHFFFAOYSA-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 | NPA020372 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444901 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588811 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
