Showing NP-Card for Nodulapeptin 863 (NP0015884)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:01:29 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:21:12 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0015884 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Nodulapeptin 863 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Nodulapeptin 863 is found in Nodularia spumigena. Based on a literature review very few articles have been published on Nodulapeptin 863. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0015884 (Nodulapeptin 863)
Mrv1652307042107123D
127129 0 0 0 0 999 V2000
10.0020 -1.3398 1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9364 -1.6761 0.4335 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5230 -0.5890 -0.4932 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5929 -0.0518 -1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8432 0.5773 0.1924 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6429 0.1551 0.8956 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3454 0.3969 0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1823 0.9956 -0.6547 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2314 -0.0382 1.1796 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8806 0.2070 0.6844 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1401 -1.1277 0.6431 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0912 -1.6793 -0.7543 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8599 -3.1609 -0.8295 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3421 -3.6995 0.4570 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4555 -4.8446 0.2617 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9485 -4.7761 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6389 -5.6249 0.8177 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6882 -3.7755 -0.6886 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0295 -4.3437 -1.0143 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7555 -5.6418 -1.5815 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7678 -6.4868 -2.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4636 -7.8189 -2.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9428 -6.0571 -1.8701 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6784 -2.4757 -0.0839 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6387 -1.7948 0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4374 -1.5872 1.9041 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9508 -1.2330 0.1631 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8997 -1.1669 1.3031 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2618 -0.6469 1.0807 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0572 -1.4331 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1671 -1.0603 -1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9133 -1.8543 -2.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5372 -2.9939 -1.6156 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.6709 -2.5728 0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7677 -0.0341 -0.5972 N 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2603 2.2157 -0.5423 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3720 1.7604 0.7021 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6351 2.0007 2.1360 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6440 2.9710 2.5271 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5123 4.3731 2.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6428 5.2393 2.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5809 6.5734 2.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3842 7.1372 1.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2509 6.3036 0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3035 4.9400 1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8014 3.0055 0.1537 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4591 3.4203 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2222 4.5712 0.7905 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7394 2.5923 0.0211 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4766 3.2204 -1.1071 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5034 3.2775 -2.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0755 4.5558 -0.8784 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8077 5.0593 -2.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5488 2.3529 1.1858 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1609 1.1573 1.5711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1126 0.8225 2.8024 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7255 1.3662 1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4854 1.6515 2.2484 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9310 1.8432 0.4947 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5090 -2.2982 1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7771 -0.7202 0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5588 -0.8530 2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0276 -2.0769 0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2970 -2.5799 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7154 -1.0079 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3361 1.0221 -1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6482 -0.6120 -2.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5690 -0.0295 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4680 1.2146 -0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7784 -0.3537 1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3201 -0.5331 2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9697 0.5679 -0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1047 -0.9367 1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6152 -1.8591 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2275 -1.1643 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0063 -1.3791 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8569 -3.6170 -1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2594 -4.0551 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9061 -2.9419 1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9217 -5.7972 0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6442 -4.5336 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9841 -7.9957 -3.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7586 -8.5595 -1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3876 -7.9317 -2.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7489 -1.9471 -0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3591 -2.0524 -0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4105 -0.5680 2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9684 -2.1976 1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2924 0.4446 0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8183 -0.7076 2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6973 -0.1617 -1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9800 -1.5348 -3.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1181 -3.6149 -2.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8975 -4.2494 0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5888 -2.8789 1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9008 -0.4303 -2.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3146 0.7054 -2.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5375 -1.0589 -2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5408 0.9637 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7772 0.9887 2.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6019 2.2668 2.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7099 2.9400 3.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7019 2.6482 2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0048 4.8536 3.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8848 7.2225 3.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3262 8.2005 1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8771 6.7452 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0444 4.4030 0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4706 3.5754 -0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4179 1.5732 -0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2787 2.5077 -1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1447 2.2359 -2.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0958 3.5181 -3.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3139 3.9832 -2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 5.3547 -0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8882 4.4461 -0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1784 4.2074 -2.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6909 5.6577 -1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1684 5.6913 -2.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7071 3.1814 1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7228 2.0837 1.0755 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
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
18 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
27 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 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
44 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
40 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
53 55 1 0 0 0 0
55 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
5 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
58 10 1 0 0 0 0
35 30 1 0 0 0 0
48 43 1 0 0 0 0
1 63 1 0 0 0 0
1 64 1 0 0 0 0
1 65 1 0 0 0 0
2 66 1 0 0 0 0
2 67 1 0 0 0 0
3 68 1 6 0 0 0
4 69 1 0 0 0 0
4 70 1 0 0 0 0
4 71 1 0 0 0 0
5 72 1 6 0 0 0
6 73 1 0 0 0 0
9 74 1 0 0 0 0
10 75 1 6 0 0 0
11 76 1 0 0 0 0
11 77 1 0 0 0 0
12 78 1 0 0 0 0
12 79 1 0 0 0 0
13 80 1 0 0 0 0
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14 82 1 0 0 0 0
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18 85 1 6 0 0 0
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54119 1 0 0 0 0
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55122 1 0 0 0 0
56123 1 0 0 0 0
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56125 1 0 0 0 0
57126 1 0 0 0 0
62127 1 0 0 0 0
M END
3D MOL for NP0015884 (Nodulapeptin 863)
RDKit 3D
127129 0 0 0 0 0 0 0 0999 V2000
10.0020 -1.3398 1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9364 -1.6761 0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5230 -0.5890 -0.4932 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5929 -0.0518 -1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8432 0.5773 0.1924 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6429 0.1551 0.8956 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3454 0.3969 0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1823 0.9956 -0.6547 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2314 -0.0382 1.1796 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8806 0.2070 0.6844 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1401 -1.1277 0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0912 -1.6793 -0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8599 -3.1609 -0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3421 -3.6995 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4555 -4.8446 0.2617 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9485 -4.7761 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6389 -5.6249 0.8177 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6882 -3.7755 -0.6886 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0295 -4.3437 -1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7555 -5.6418 -1.5815 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7678 -6.4868 -2.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4636 -7.8189 -2.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9428 -6.0571 -1.8701 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6387 -1.7948 0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4374 -1.5872 1.9041 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9508 -1.2330 0.1631 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8997 -1.1669 1.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2618 -0.6469 1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6351 2.0007 2.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6440 2.9710 2.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5809 6.5734 2.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3842 7.1372 1.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2509 6.3036 0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3035 4.9400 1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8014 3.0055 0.1537 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4591 3.4203 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2222 4.5712 0.7905 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7394 2.5923 0.0211 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4766 3.2204 -1.1071 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5034 3.2775 -2.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0755 4.5558 -0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8077 5.0593 -2.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5488 2.3529 1.1858 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1609 1.1573 1.5711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1126 0.8225 2.8024 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7255 1.3662 1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4854 1.6515 2.2484 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9310 1.8432 0.4947 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5090 -2.2982 1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7771 -0.7202 0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5588 -0.8530 2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0276 -2.0769 0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2970 -2.5799 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7154 -1.0079 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3361 1.0221 -1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6482 -0.6120 -2.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5690 -0.0295 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4680 1.2146 -0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7784 -0.3537 1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3201 -0.5331 2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9697 0.5679 -0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1047 -0.9367 1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6152 -1.8591 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2275 -1.1643 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0063 -1.3791 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2109 -3.3893 -1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8569 -3.6170 -1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2594 -4.0551 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9061 -2.9419 1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9217 -5.7972 0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9684 -2.1976 1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2924 0.4446 0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8183 -0.7076 2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6973 -0.1617 -1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9800 -1.5348 -3.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1181 -3.6149 -2.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8975 -4.2494 0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5888 -2.8789 1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9008 -0.4303 -2.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3146 0.7054 -2.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5375 -1.0589 -2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5408 0.9637 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7772 0.9887 2.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6019 2.2668 2.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7099 2.9400 3.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7019 2.6482 2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0048 4.8536 3.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8848 7.2225 3.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3262 8.2005 1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8771 6.7452 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0444 4.4030 0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4706 3.5754 -0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4179 1.5732 -0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2787 2.5077 -1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1447 2.2359 -2.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0958 3.5181 -3.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3139 3.9832 -2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 5.3547 -0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8882 4.4461 -0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1784 4.2074 -2.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6909 5.6577 -1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1684 5.6913 -2.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7071 3.1814 1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7228 2.0837 1.0755 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
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
21 23 2 0
18 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 2 0
33 34 1 0
34 35 2 0
27 36 1 0
36 37 1 0
36 38 1 0
38 39 2 0
38 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
44 45 1 0
45 46 2 0
46 47 1 0
47 48 2 0
40 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
52 57 1 0
57 58 1 0
58 59 2 0
5 60 1 0
60 61 2 0
60 62 1 0
58 10 1 0
35 30 1 0
48 43 1 0
1 63 1 0
1 64 1 0
1 65 1 0
2 66 1 0
2 67 1 0
3 68 1 6
4 69 1 0
4 70 1 0
4 71 1 0
5 72 1 6
6 73 1 0
9 74 1 0
10 75 1 6
11 76 1 0
11 77 1 0
12 78 1 0
12 79 1 0
13 80 1 0
13 81 1 0
14 82 1 0
14 83 1 0
15 84 1 0
18 85 1 6
19 86 1 0
19 87 1 0
22 88 1 0
22 89 1 0
22 90 1 0
24 91 1 0
27 92 1 6
28 93 1 0
28 94 1 0
29 95 1 0
29 96 1 0
31 97 1 0
32 98 1 0
33 99 1 0
34100 1 0
35101 1 0
37102 1 0
37103 1 0
37104 1 0
40105 1 1
41106 1 0
41107 1 0
42108 1 0
42109 1 0
44110 1 0
45111 1 0
46112 1 0
47113 1 0
48114 1 0
49115 1 0
52116 1 6
53117 1 6
54118 1 0
54119 1 0
54120 1 0
55121 1 0
55122 1 0
56123 1 0
56124 1 0
56125 1 0
57126 1 0
62127 1 0
M END
3D SDF for NP0015884 (Nodulapeptin 863)
Mrv1652307042107123D
127129 0 0 0 0 999 V2000
10.0020 -1.3398 1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9364 -1.6761 0.4335 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5230 -0.5890 -0.4932 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5929 -0.0518 -1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8432 0.5773 0.1924 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6429 0.1551 0.8956 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3454 0.3969 0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1823 0.9956 -0.6547 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2314 -0.0382 1.1796 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8806 0.2070 0.6844 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1401 -1.1277 0.6431 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0912 -1.6793 -0.7543 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8599 -3.1609 -0.8295 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3421 -3.6995 0.4570 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4555 -4.8446 0.2617 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9485 -4.7761 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6389 -5.6249 0.8177 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6882 -3.7755 -0.6886 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0295 -4.3437 -1.0143 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7555 -5.6418 -1.5815 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7678 -6.4868 -2.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4636 -7.8189 -2.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9428 -6.0571 -1.8701 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6784 -2.4757 -0.0839 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6387 -1.7948 0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4374 -1.5872 1.9041 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9508 -1.2330 0.1631 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8997 -1.1669 1.3031 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2618 -0.6469 1.0807 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0572 -1.4331 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1671 -1.0603 -1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9133 -1.8543 -2.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5372 -2.9939 -1.6156 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4039 -3.3417 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6709 -2.5728 0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7677 -0.0341 -0.5972 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9230 -0.1805 -2.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4610 1.2680 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2603 2.2157 -0.5423 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3720 1.7604 0.7021 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6351 2.0007 2.1360 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6440 2.9710 2.5271 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5123 4.3731 2.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6428 5.2393 2.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5809 6.5734 2.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3842 7.1372 1.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2509 6.3036 0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3035 4.9400 1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8014 3.0055 0.1537 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4591 3.4203 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2222 4.5712 0.7905 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7394 2.5923 0.0211 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4766 3.2204 -1.1071 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5034 3.2775 -2.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0755 4.5558 -0.8784 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8077 5.0593 -2.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5488 2.3529 1.1858 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1609 1.1573 1.5711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1126 0.8225 2.8024 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7255 1.3662 1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4854 1.6515 2.2484 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9310 1.8432 0.4947 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5090 -2.2982 1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7771 -0.7202 0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5588 -0.8530 2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0276 -2.0769 0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2970 -2.5799 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7154 -1.0079 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3361 1.0221 -1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6482 -0.6120 -2.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5690 -0.0295 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4680 1.2146 -0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7784 -0.3537 1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3201 -0.5331 2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9697 0.5679 -0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1047 -0.9367 1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6152 -1.8591 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2275 -1.1643 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0063 -1.3791 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2109 -3.3893 -1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8569 -3.6170 -1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2594 -4.0551 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9061 -2.9419 1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9217 -5.7972 0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1690 -3.6651 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5396 -3.8152 -1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6442 -4.5336 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9841 -7.9957 -3.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7586 -8.5595 -1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3876 -7.9317 -2.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7489 -1.9471 -0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3591 -2.0524 -0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4105 -0.5680 2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9684 -2.1976 1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2924 0.4446 0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8183 -0.7076 2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6973 -0.1617 -1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9800 -1.5348 -3.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1181 -3.6149 -2.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8975 -4.2494 0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5888 -2.8789 1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9008 -0.4303 -2.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3146 0.7054 -2.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5375 -1.0589 -2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5408 0.9637 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7772 0.9887 2.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6019 2.2668 2.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7099 2.9400 3.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7019 2.6482 2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0048 4.8536 3.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8848 7.2225 3.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3262 8.2005 1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8771 6.7452 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0444 4.4030 0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4706 3.5754 -0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4179 1.5732 -0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2787 2.5077 -1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1447 2.2359 -2.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0958 3.5181 -3.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3139 3.9832 -2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 5.3547 -0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8882 4.4461 -0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1784 4.2074 -2.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6909 5.6577 -1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1684 5.6913 -2.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7071 3.1814 1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7228 2.0837 1.0755 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
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
18 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
27 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 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
44 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
40 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
53 55 1 0 0 0 0
55 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
5 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
58 10 1 0 0 0 0
35 30 1 0 0 0 0
48 43 1 0 0 0 0
1 63 1 0 0 0 0
1 64 1 0 0 0 0
1 65 1 0 0 0 0
2 66 1 0 0 0 0
2 67 1 0 0 0 0
3 68 1 6 0 0 0
4 69 1 0 0 0 0
4 70 1 0 0 0 0
4 71 1 0 0 0 0
5 72 1 6 0 0 0
6 73 1 0 0 0 0
9 74 1 0 0 0 0
10 75 1 6 0 0 0
11 76 1 0 0 0 0
11 77 1 0 0 0 0
12 78 1 0 0 0 0
12 79 1 0 0 0 0
13 80 1 0 0 0 0
13 81 1 0 0 0 0
14 82 1 0 0 0 0
14 83 1 0 0 0 0
15 84 1 0 0 0 0
18 85 1 6 0 0 0
19 86 1 0 0 0 0
19 87 1 0 0 0 0
22 88 1 0 0 0 0
22 89 1 0 0 0 0
22 90 1 0 0 0 0
24 91 1 0 0 0 0
27 92 1 6 0 0 0
28 93 1 0 0 0 0
28 94 1 0 0 0 0
29 95 1 0 0 0 0
29 96 1 0 0 0 0
31 97 1 0 0 0 0
32 98 1 0 0 0 0
33 99 1 0 0 0 0
34100 1 0 0 0 0
35101 1 0 0 0 0
37102 1 0 0 0 0
37103 1 0 0 0 0
37104 1 0 0 0 0
40105 1 1 0 0 0
41106 1 0 0 0 0
41107 1 0 0 0 0
42108 1 0 0 0 0
42109 1 0 0 0 0
44110 1 0 0 0 0
45111 1 0 0 0 0
46112 1 0 0 0 0
47113 1 0 0 0 0
48114 1 0 0 0 0
49115 1 0 0 0 0
52116 1 6 0 0 0
53117 1 6 0 0 0
54118 1 0 0 0 0
54119 1 0 0 0 0
54120 1 0 0 0 0
55121 1 0 0 0 0
55122 1 0 0 0 0
56123 1 0 0 0 0
56124 1 0 0 0 0
56125 1 0 0 0 0
57126 1 0 0 0 0
62127 1 0 0 0 0
M END
> <DATABASE_ID>
NP0015884
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]([H])(N([H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([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])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C45H65N7O10/c1-7-28(3)37-42(57)47-34(24-22-31-17-11-9-12-18-31)43(58)52(6)36(25-23-32-19-13-10-14-20-32)41(56)48-35(27-62-30(5)53)39(54)46-26-16-15-21-33(40(55)50-37)49-45(61)51-38(44(59)60)29(4)8-2/h9-14,17-20,28-29,33-38H,7-8,15-16,21-27H2,1-6H3,(H,46,54)(H,47,57)(H,48,56)(H,50,55)(H,59,60)(H2,49,51,61)/t28-,29-,33-,34-,35+,36+,37+,38+/m0/s1
> <INCHI_KEY>
JWTLSWXNBWLNPD-UHFFFAOYSA-N
> <FORMULA>
C45H65N7O10
> <MOLECULAR_WEIGHT>
864.054
> <EXACT_MASS>
863.479291321
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
127
> <JCHEM_AVERAGE_POLARIZABILITY>
93.27846845743724
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S)-2-({[(3R,6R,9S,12R,15S)-3-[(acetyloxy)methyl]-12-[(2S)-butan-2-yl]-7-methyl-2,5,8,11,14-pentaoxo-6,9-bis(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid
> <ALOGPS_LOGP>
3.05
> <JCHEM_LOGP>
3.425038357999999
> <ALOGPS_LOGS>
-4.91
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.802896892773989
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8776549150643596
> <JCHEM_POLAR_SURFACE_AREA>
241.43999999999997
> <JCHEM_REFRACTIVITY>
228.6200000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.07e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-2-({[(3R,6R,9S,12R,15S)-3-[(acetyloxy)methyl]-12-[(2S)-butan-2-yl]-7-methyl-2,5,8,11,14-pentaoxo-6,9-bis(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0015884 (Nodulapeptin 863)
RDKit 3D
127129 0 0 0 0 0 0 0 0999 V2000
10.0020 -1.3398 1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9364 -1.6761 0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5230 -0.5890 -0.4932 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5929 -0.0518 -1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8432 0.5773 0.1924 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6429 0.1551 0.8956 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3454 0.3969 0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1823 0.9956 -0.6547 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2314 -0.0382 1.1796 N 0 0 0 0 0 0 0 0 0 0 0 0
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10.7228 2.0837 1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
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62127 1 0
M END
PDB for NP0015884 (Nodulapeptin 863)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 10.002 -1.340 1.402 0.00 0.00 C+0 HETATM 2 C UNK 0 8.936 -1.676 0.434 0.00 0.00 C+0 HETATM 3 C UNK 0 8.523 -0.589 -0.493 0.00 0.00 C+0 HETATM 4 C UNK 0 9.593 -0.052 -1.389 0.00 0.00 C+0 HETATM 5 C UNK 0 7.843 0.577 0.192 0.00 0.00 C+0 HETATM 6 N UNK 0 6.643 0.155 0.896 0.00 0.00 N+0 HETATM 7 C UNK 0 5.345 0.397 0.426 0.00 0.00 C+0 HETATM 8 O UNK 0 5.182 0.996 -0.655 0.00 0.00 O+0 HETATM 9 N UNK 0 4.231 -0.038 1.180 0.00 0.00 N+0 HETATM 10 C UNK 0 2.881 0.207 0.684 0.00 0.00 C+0 HETATM 11 C UNK 0 2.140 -1.128 0.643 0.00 0.00 C+0 HETATM 12 C UNK 0 2.091 -1.679 -0.754 0.00 0.00 C+0 HETATM 13 C UNK 0 1.860 -3.161 -0.830 0.00 0.00 C+0 HETATM 14 C UNK 0 1.342 -3.700 0.457 0.00 0.00 C+0 HETATM 15 N UNK 0 0.456 -4.845 0.262 0.00 0.00 N+0 HETATM 16 C UNK 0 -0.949 -4.776 0.153 0.00 0.00 C+0 HETATM 17 O UNK 0 -1.639 -5.625 0.818 0.00 0.00 O+0 HETATM 18 C UNK 0 -1.688 -3.776 -0.689 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.030 -4.344 -1.014 0.00 0.00 C+0 HETATM 20 O UNK 0 -2.756 -5.642 -1.581 0.00 0.00 O+0 HETATM 21 C UNK 0 -3.768 -6.487 -2.007 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.464 -7.819 -2.587 0.00 0.00 C+0 HETATM 23 O UNK 0 -4.943 -6.057 -1.870 0.00 0.00 O+0 HETATM 24 N UNK 0 -1.678 -2.476 -0.084 0.00 0.00 N+0 HETATM 25 C UNK 0 -2.639 -1.795 0.649 0.00 0.00 C+0 HETATM 26 O UNK 0 -2.437 -1.587 1.904 0.00 0.00 O+0 HETATM 27 C UNK 0 -3.951 -1.233 0.163 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.900 -1.167 1.303 0.00 0.00 C+0 HETATM 29 C UNK 0 -6.262 -0.647 1.081 0.00 0.00 C+0 HETATM 30 C UNK 0 -7.057 -1.433 0.112 0.00 0.00 C+0 HETATM 31 C UNK 0 -7.167 -1.060 -1.201 0.00 0.00 C+0 HETATM 32 C UNK 0 -7.913 -1.854 -2.056 0.00 0.00 C+0 HETATM 33 C UNK 0 -8.537 -2.994 -1.616 0.00 0.00 C+0 HETATM 34 C UNK 0 -8.404 -3.342 -0.275 0.00 0.00 C+0 HETATM 35 C UNK 0 -7.671 -2.573 0.591 0.00 0.00 C+0 HETATM 36 N UNK 0 -3.768 -0.034 -0.597 0.00 0.00 N+0 HETATM 37 C UNK 0 -3.923 -0.181 -2.070 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.461 1.268 -0.149 0.00 0.00 C+0 HETATM 39 O UNK 0 -4.260 2.216 -0.542 0.00 0.00 O+0 HETATM 40 C UNK 0 -2.372 1.760 0.702 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.635 2.001 2.136 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.644 2.971 2.527 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.512 4.373 2.184 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.643 5.239 2.835 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.581 6.573 2.531 0.00 0.00 C+0 HETATM 46 C UNK 0 -3.384 7.137 1.554 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.251 6.304 0.898 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.303 4.940 1.221 0.00 0.00 C+0 HETATM 49 N UNK 0 -1.801 3.006 0.154 0.00 0.00 N+0 HETATM 50 C UNK 0 -0.459 3.420 0.334 0.00 0.00 C+0 HETATM 51 O UNK 0 -0.222 4.571 0.791 0.00 0.00 O+0 HETATM 52 C UNK 0 0.739 2.592 0.021 0.00 0.00 C+0 HETATM 53 C UNK 0 1.477 3.220 -1.107 0.00 0.00 C+0 HETATM 54 C UNK 0 0.503 3.277 -2.296 0.00 0.00 C+0 HETATM 55 C UNK 0 2.075 4.556 -0.878 0.00 0.00 C+0 HETATM 56 C UNK 0 2.808 5.059 -2.135 0.00 0.00 C+0 HETATM 57 N UNK 0 1.549 2.353 1.186 0.00 0.00 N+0 HETATM 58 C UNK 0 2.161 1.157 1.571 0.00 0.00 C+0 HETATM 59 O UNK 0 2.113 0.823 2.802 0.00 0.00 O+0 HETATM 60 C UNK 0 8.726 1.366 1.049 0.00 0.00 C+0 HETATM 61 O UNK 0 8.485 1.652 2.248 0.00 0.00 O+0 HETATM 62 O UNK 0 9.931 1.843 0.495 0.00 0.00 O+0 HETATM 63 H UNK 0 10.509 -2.298 1.714 0.00 0.00 H+0 HETATM 64 H UNK 0 10.777 -0.720 0.942 0.00 0.00 H+0 HETATM 65 H UNK 0 9.559 -0.853 2.302 0.00 0.00 H+0 HETATM 66 H UNK 0 8.028 -2.077 0.974 0.00 0.00 H+0 HETATM 67 H UNK 0 9.297 -2.580 -0.148 0.00 0.00 H+0 HETATM 68 H UNK 0 7.715 -1.008 -1.181 0.00 0.00 H+0 HETATM 69 H UNK 0 9.336 1.022 -1.622 0.00 0.00 H+0 HETATM 70 H UNK 0 9.648 -0.612 -2.356 0.00 0.00 H+0 HETATM 71 H UNK 0 10.569 -0.030 -0.884 0.00 0.00 H+0 HETATM 72 H UNK 0 7.468 1.215 -0.676 0.00 0.00 H+0 HETATM 73 H UNK 0 6.778 -0.354 1.795 0.00 0.00 H+0 HETATM 74 H UNK 0 4.320 -0.533 2.083 0.00 0.00 H+0 HETATM 75 H UNK 0 2.970 0.568 -0.339 0.00 0.00 H+0 HETATM 76 H UNK 0 1.105 -0.937 1.039 0.00 0.00 H+0 HETATM 77 H UNK 0 2.615 -1.859 1.320 0.00 0.00 H+0 HETATM 78 H UNK 0 1.228 -1.164 -1.269 0.00 0.00 H+0 HETATM 79 H UNK 0 3.006 -1.379 -1.345 0.00 0.00 H+0 HETATM 80 H UNK 0 1.211 -3.389 -1.701 0.00 0.00 H+0 HETATM 81 H UNK 0 2.857 -3.617 -1.114 0.00 0.00 H+0 HETATM 82 H UNK 0 2.259 -4.055 1.029 0.00 0.00 H+0 HETATM 83 H UNK 0 0.906 -2.942 1.132 0.00 0.00 H+0 HETATM 84 H UNK 0 0.922 -5.797 0.199 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.169 -3.665 -1.690 0.00 0.00 H+0 HETATM 86 H UNK 0 -3.540 -3.815 -1.855 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.644 -4.534 -0.137 0.00 0.00 H+0 HETATM 88 H UNK 0 -3.984 -7.996 -3.529 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.759 -8.559 -1.789 0.00 0.00 H+0 HETATM 90 H UNK 0 -2.388 -7.932 -2.706 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.749 -1.947 -0.214 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.359 -2.052 -0.503 0.00 0.00 H+0 HETATM 93 H UNK 0 -4.410 -0.568 2.131 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.968 -2.198 1.801 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.292 0.445 0.847 0.00 0.00 H+0 HETATM 96 H UNK 0 -6.818 -0.708 2.067 0.00 0.00 H+0 HETATM 97 H UNK 0 -6.697 -0.162 -1.565 0.00 0.00 H+0 HETATM 98 H UNK 0 -7.980 -1.535 -3.079 0.00 0.00 H+0 HETATM 99 H UNK 0 -9.118 -3.615 -2.276 0.00 0.00 H+0 HETATM 100 H UNK 0 -8.898 -4.249 0.086 0.00 0.00 H+0 HETATM 101 H UNK 0 -7.589 -2.879 1.641 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.901 -0.430 -2.462 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.315 0.705 -2.549 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.537 -1.059 -2.329 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.541 0.964 0.608 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.777 0.989 2.629 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.602 2.267 2.572 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.710 2.940 3.668 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.702 2.648 2.250 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.005 4.854 3.592 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.885 7.223 3.063 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.326 8.200 1.316 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.877 6.745 0.137 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.044 4.403 0.642 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.471 3.575 -0.400 0.00 0.00 H+0 HETATM 116 H UNK 0 0.418 1.573 -0.361 0.00 0.00 H+0 HETATM 117 H UNK 0 2.279 2.508 -1.476 0.00 0.00 H+0 HETATM 118 H UNK 0 0.145 2.236 -2.448 0.00 0.00 H+0 HETATM 119 H UNK 0 1.096 3.518 -3.216 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.314 3.983 -2.138 0.00 0.00 H+0 HETATM 121 H UNK 0 1.429 5.355 -0.536 0.00 0.00 H+0 HETATM 122 H UNK 0 2.888 4.446 -0.105 0.00 0.00 H+0 HETATM 123 H UNK 0 3.178 4.207 -2.742 0.00 0.00 H+0 HETATM 124 H UNK 0 3.691 5.658 -1.830 0.00 0.00 H+0 HETATM 125 H UNK 0 2.168 5.691 -2.752 0.00 0.00 H+0 HETATM 126 H UNK 0 1.707 3.181 1.842 0.00 0.00 H+0 HETATM 127 H UNK 0 10.723 2.084 1.075 0.00 0.00 H+0 CONECT 1 2 63 64 65 CONECT 2 1 3 66 67 CONECT 3 2 4 5 68 CONECT 4 3 69 70 71 CONECT 5 3 6 60 72 CONECT 6 5 7 73 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 74 CONECT 10 9 11 58 75 CONECT 11 10 12 76 77 CONECT 12 11 13 78 79 CONECT 13 12 14 80 81 CONECT 14 13 15 82 83 CONECT 15 14 16 84 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 24 85 CONECT 19 18 20 86 87 CONECT 20 19 21 CONECT 21 20 22 23 CONECT 22 21 88 89 90 CONECT 23 21 CONECT 24 18 25 91 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 36 92 CONECT 28 27 29 93 94 CONECT 29 28 30 95 96 CONECT 30 29 31 35 CONECT 31 30 32 97 CONECT 32 31 33 98 CONECT 33 32 34 99 CONECT 34 33 35 100 CONECT 35 34 30 101 CONECT 36 27 37 38 CONECT 37 36 102 103 104 CONECT 38 36 39 40 CONECT 39 38 CONECT 40 38 41 49 105 CONECT 41 40 42 106 107 CONECT 42 41 43 108 109 CONECT 43 42 44 48 CONECT 44 43 45 110 CONECT 45 44 46 111 CONECT 46 45 47 112 CONECT 47 46 48 113 CONECT 48 47 43 114 CONECT 49 40 50 115 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 57 116 CONECT 53 52 54 55 117 CONECT 54 53 118 119 120 CONECT 55 53 56 121 122 CONECT 56 55 123 124 125 CONECT 57 52 58 126 CONECT 58 57 59 10 CONECT 59 58 CONECT 60 5 61 62 CONECT 61 60 CONECT 62 60 127 CONECT 63 1 CONECT 64 1 CONECT 65 1 CONECT 66 2 CONECT 67 2 CONECT 68 3 CONECT 69 4 CONECT 70 4 CONECT 71 4 CONECT 72 5 CONECT 73 6 CONECT 74 9 CONECT 75 10 CONECT 76 11 CONECT 77 11 CONECT 78 12 CONECT 79 12 CONECT 80 13 CONECT 81 13 CONECT 82 14 CONECT 83 14 CONECT 84 15 CONECT 85 18 CONECT 86 19 CONECT 87 19 CONECT 88 22 CONECT 89 22 CONECT 90 22 CONECT 91 24 CONECT 92 27 CONECT 93 28 CONECT 94 28 CONECT 95 29 CONECT 96 29 CONECT 97 31 CONECT 98 32 CONECT 99 33 CONECT 100 34 CONECT 101 35 CONECT 102 37 CONECT 103 37 CONECT 104 37 CONECT 105 40 CONECT 106 41 CONECT 107 41 CONECT 108 42 CONECT 109 42 CONECT 110 44 CONECT 111 45 CONECT 112 46 CONECT 113 47 CONECT 114 48 CONECT 115 49 CONECT 116 52 CONECT 117 53 CONECT 118 54 CONECT 119 54 CONECT 120 54 CONECT 121 55 CONECT 122 55 CONECT 123 56 CONECT 124 56 CONECT 125 56 CONECT 126 57 CONECT 127 62 MASTER 0 0 0 0 0 0 0 0 127 0 258 0 END SMILES for NP0015884 (Nodulapeptin 863)[H]OC(=O)[C@]([H])(N([H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([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])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0015884 (Nodulapeptin 863)InChI=1S/C45H65N7O10/c1-7-28(3)37-42(57)47-34(24-22-31-17-11-9-12-18-31)43(58)52(6)36(25-23-32-19-13-10-14-20-32)41(56)48-35(27-62-30(5)53)39(54)46-26-16-15-21-33(40(55)50-37)49-45(61)51-38(44(59)60)29(4)8-2/h9-14,17-20,28-29,33-38H,7-8,15-16,21-27H2,1-6H3,(H,46,54)(H,47,57)(H,48,56)(H,50,55)(H,59,60)(H2,49,51,61)/t28-,29-,33-,34-,35+,36+,37+,38+/m0/s1 3D Structure for NP0015884 (Nodulapeptin 863) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C45H65N7O10 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 864.0540 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 863.47929 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3S)-2-({[(3R,6R,9S,12R,15S)-3-[(acetyloxy)methyl]-12-[(2S)-butan-2-yl]-7-methyl-2,5,8,11,14-pentaoxo-6,9-bis(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3S)-2-({[(3R,6R,9S,12R,15S)-3-[(acetyloxy)methyl]-12-[(2S)-butan-2-yl]-7-methyl-2,5,8,11,14-pentaoxo-6,9-bis(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C(NC(=O)NC1CCCCNC(=O)C(COC(C)=O)NC(=O)C(CCC2=CC=CC=C2)N(C)C(=O)C(CCC2=CC=CC=C2)NC(=O)C(NC1=O)C(C)CC)C(O)=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C45H65N7O10/c1-7-28(3)37-42(57)47-34(24-22-31-17-11-9-12-18-31)43(58)52(6)36(25-23-32-19-13-10-14-20-32)41(56)48-35(27-62-30(5)53)39(54)46-26-16-15-21-33(40(55)50-37)49-45(61)51-38(44(59)60)29(4)8-2/h9-14,17-20,28-29,33-38H,7-8,15-16,21-27H2,1-6H3,(H,46,54)(H,47,57)(H,48,56)(H,50,55)(H,59,60)(H2,49,51,61) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JWTLSWXNBWLNPD-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA027461 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146683777 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
