Showing NP-Card for Nodulapeptin 867 (NP0015086)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 00:12:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:19:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0015086 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Nodulapeptin 867 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Nodulapeptin 867 is found in Aphanizomenon flos-aquae and Nodularia spumigena. Based on a literature review very few articles have been published on Nodulapeptin 867. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0015086 (Nodulapeptin 867)
Mrv1652307042107093D
126128 0 0 0 0 999 V2000
11.4353 -0.6823 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2554 -1.1120 -1.0156 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0253 -0.2933 -0.9705 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3053 1.1295 -1.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1437 -0.3865 0.2146 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9557 0.4811 0.0301 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6301 -0.0733 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6405 -1.2502 0.7022 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5322 0.7720 0.1505 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1584 0.4296 0.3677 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8915 -1.0279 0.2826 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1235 -1.3882 -1.0078 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3900 -2.8042 -1.4044 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1132 -3.6072 -1.2950 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0017 -2.8963 -1.8699 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3631 -3.2422 -1.7680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0155 -3.3102 -2.8719 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1071 -3.5307 -0.5429 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1419 -5.0251 -0.2628 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8215 -5.7026 -1.4504 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9404 -7.5037 -1.2129 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.0650 -7.8974 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6575 -2.8326 0.6361 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2867 -1.6710 1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7703 -1.0968 2.1120 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5406 -1.0727 0.5394 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1302 -0.1640 1.5646 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4145 0.5094 1.2903 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5963 -0.3844 1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0826 -0.8096 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1908 -1.6665 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7833 -2.0745 1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8993 -2.9348 1.1404 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2824 -1.6364 2.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2005 -0.7999 2.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2088 -0.4428 -0.7270 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0803 -0.7309 -1.8533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1124 0.3938 -1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4638 0.1851 -2.1150 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5763 1.5154 -0.2047 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4967 2.7160 -0.2234 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6529 3.1984 -1.6496 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5471 4.3780 -1.7115 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0218 5.6479 -1.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8362 6.7683 -1.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1967 6.5496 -1.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7008 5.2835 -1.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9100 4.1745 -1.8974 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3225 2.0299 -0.8130 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6696 2.7101 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5331 3.3666 -0.6944 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7192 2.6703 1.3880 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3921 3.9610 1.8545 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6654 5.1999 1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6019 3.9830 3.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4330 1.5604 1.9560 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6615 1.0132 1.6589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5654 0.9608 2.5869 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7236 0.0108 1.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2671 0.9872 2.1679 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7797 -0.6581 2.0722 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7506 -1.4147 0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4434 0.3410 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3194 -0.7280 -0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5450 -1.1942 -2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9987 -2.1624 -0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3770 -0.7091 -1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6491 1.4492 -2.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2133 1.7969 -0.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3597 1.2186 -1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7185 -1.4324 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0122 1.4334 -0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7515 1.7876 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6170 0.8636 -0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7069 -1.7327 0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2232 -1.2863 1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0733 -1.1750 -0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5664 -0.7137 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6751 -2.8505 -2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1840 -3.2896 -0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3109 -4.5777 -1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9669 -3.9146 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2717 -2.0209 -2.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2018 -3.2532 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1662 -5.4608 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7962 -5.1962 0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2657 -5.5664 -2.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8431 -5.2930 -1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0619 -7.5337 -0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6909 -7.3803 1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1168 -9.0011 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8073 -3.2353 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2434 -1.9134 0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2078 -0.7168 2.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3662 0.6451 1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6336 1.1904 2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3850 1.2125 0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6976 -0.5249 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5918 -2.0169 -0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8422 -2.5544 1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7487 -1.9543 3.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8185 -0.4605 3.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7267 0.1272 -2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6988 -1.6120 -1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4060 -0.9703 -2.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3686 1.2551 0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4402 2.5776 0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9615 3.5413 0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6807 3.4561 -2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1129 2.3916 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9586 5.7200 -1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4014 7.7437 -1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8529 7.4062 -1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7731 5.1046 -2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2484 3.1522 -1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2529 1.8372 -1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3326 2.6769 1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4188 4.0203 1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3696 6.0528 1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3985 5.1083 0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2649 5.3774 2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4732 3.3527 3.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6895 3.7488 3.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8845 5.0324 3.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9062 1.0720 2.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8966 -0.7242 3.0725 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
18 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 2 0 0 0 0
26 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
52 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
5 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
57 10 1 0 0 0 0
35 29 1 0 0 0 0
48 43 1 0 0 0 0
1 62 1 0 0 0 0
1 63 1 0 0 0 0
1 64 1 0 0 0 0
2 65 1 0 0 0 0
2 66 1 0 0 0 0
3 67 1 6 0 0 0
4 68 1 0 0 0 0
4 69 1 0 0 0 0
4 70 1 0 0 0 0
5 71 1 1 0 0 0
6 72 1 0 0 0 0
9 73 1 0 0 0 0
10 74 1 6 0 0 0
11 75 1 0 0 0 0
11 76 1 0 0 0 0
12 77 1 0 0 0 0
12 78 1 0 0 0 0
13 79 1 0 0 0 0
13 80 1 0 0 0 0
14 81 1 0 0 0 0
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18 84 1 6 0 0 0
19 85 1 0 0 0 0
19 86 1 0 0 0 0
20 87 1 0 0 0 0
20 88 1 0 0 0 0
22 89 1 0 0 0 0
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26 93 1 6 0 0 0
27 94 1 0 0 0 0
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33100 1 0 0 0 0
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45112 1 0 0 0 0
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54119 1 0 0 0 0
54120 1 0 0 0 0
54121 1 0 0 0 0
55122 1 0 0 0 0
55123 1 0 0 0 0
55124 1 0 0 0 0
56125 1 0 0 0 0
61126 1 0 0 0 0
M END
3D MOL for NP0015086 (Nodulapeptin 867)
RDKit 3D
126128 0 0 0 0 0 0 0 0999 V2000
11.4353 -0.6823 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2554 -1.1120 -1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0253 -0.2933 -0.9705 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3053 1.1295 -1.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1437 -0.3865 0.2146 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9557 0.4811 0.0301 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6301 -0.0733 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6405 -1.2502 0.7022 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5322 0.7720 0.1505 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1584 0.4296 0.3677 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8915 -1.0279 0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1235 -1.3882 -1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3900 -2.8042 -1.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1132 -3.6072 -1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0017 -2.8963 -1.8699 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3631 -3.2422 -1.7680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0155 -3.3102 -2.8719 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1071 -3.5307 -0.5429 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1419 -5.0251 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8215 -5.7026 -1.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9404 -7.5037 -1.2129 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.0650 -7.8974 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6575 -2.8326 0.6361 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2867 -1.6710 1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7703 -1.0968 2.1120 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5406 -1.0727 0.5394 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1302 -0.1640 1.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4145 0.5094 1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5963 -0.3844 1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0826 -0.8096 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.7833 -2.0745 1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8993 -2.9348 1.1404 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2824 -1.6364 2.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2005 -0.7999 2.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2088 -0.4428 -0.7270 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0803 -0.7309 -1.8533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1124 0.3938 -1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4967 2.7160 -0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6529 3.1984 -1.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5471 4.3780 -1.7115 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0218 5.6479 -1.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8362 6.7683 -1.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1967 6.5496 -1.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7008 5.2835 -1.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9100 4.1745 -1.8974 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3225 2.0299 -0.8130 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6696 2.7101 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5331 3.3666 -0.6944 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7192 2.6703 1.3880 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3921 3.9610 1.8545 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6654 5.1999 1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6019 3.9830 3.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4330 1.5604 1.9560 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6615 1.0132 1.6589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5654 0.9608 2.5869 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7236 0.0108 1.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2671 0.9872 2.1679 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7797 -0.6581 2.0722 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7506 -1.4147 0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4434 0.3410 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3194 -0.7280 -0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5450 -1.1942 -2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.6491 1.4492 -2.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.3597 1.2186 -1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7185 -1.4324 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0122 1.4334 -0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7515 1.7876 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6170 0.8636 -0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7069 -1.7327 0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2232 -1.2863 1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0733 -1.1750 -0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.1840 -3.2896 -0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3109 -4.5777 -1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9669 -3.9146 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2717 -2.0209 -2.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2657 -5.5664 -2.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8431 -5.2930 -1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0619 -7.5337 -0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6909 -7.3803 1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1168 -9.0011 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8073 -3.2353 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2434 -1.9134 0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2078 -0.7168 2.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3662 0.6451 1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6336 1.1904 2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3850 1.2125 0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6976 -0.5249 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5918 -2.0169 -0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8422 -2.5544 1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7487 -1.9543 3.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8185 -0.4605 3.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7267 0.1272 -2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6988 -1.6120 -1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4060 -0.9703 -2.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3686 1.2551 0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4402 2.5776 0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9615 3.5413 0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6807 3.4561 -2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1129 2.3916 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9586 5.7200 -1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4014 7.7437 -1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8529 7.4062 -1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7731 5.1046 -2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2484 3.1522 -1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2529 1.8372 -1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3326 2.6769 1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4188 4.0203 1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3696 6.0528 1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3985 5.1083 0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2649 5.3774 2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4732 3.3527 3.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6895 3.7488 3.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8845 5.0324 3.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9062 1.0720 2.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8966 -0.7242 3.0725 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
18 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
32 33 1 0
32 34 1 0
34 35 2 0
26 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
52 56 1 0
56 57 1 0
57 58 2 0
5 59 1 0
59 60 2 0
59 61 1 0
57 10 1 0
35 29 1 0
48 43 1 0
1 62 1 0
1 63 1 0
1 64 1 0
2 65 1 0
2 66 1 0
3 67 1 6
4 68 1 0
4 69 1 0
4 70 1 0
5 71 1 1
6 72 1 0
9 73 1 0
10 74 1 6
11 75 1 0
11 76 1 0
12 77 1 0
12 78 1 0
13 79 1 0
13 80 1 0
14 81 1 0
14 82 1 0
15 83 1 0
18 84 1 6
19 85 1 0
19 86 1 0
20 87 1 0
20 88 1 0
22 89 1 0
22 90 1 0
22 91 1 0
23 92 1 0
26 93 1 6
27 94 1 0
27 95 1 0
28 96 1 0
28 97 1 0
30 98 1 0
31 99 1 0
33100 1 0
34101 1 0
35102 1 0
37103 1 0
37104 1 0
37105 1 0
40106 1 1
41107 1 0
41108 1 0
42109 1 0
42110 1 0
44111 1 0
45112 1 0
46113 1 0
47114 1 0
48115 1 0
49116 1 0
52117 1 1
53118 1 6
54119 1 0
54120 1 0
54121 1 0
55122 1 0
55123 1 0
55124 1 0
56125 1 0
61126 1 0
M END
3D SDF for NP0015086 (Nodulapeptin 867)
Mrv1652307042107093D
126128 0 0 0 0 999 V2000
11.4353 -0.6823 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2554 -1.1120 -1.0156 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0253 -0.2933 -0.9705 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3053 1.1295 -1.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1437 -0.3865 0.2146 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9557 0.4811 0.0301 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6301 -0.0733 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6405 -1.2502 0.7022 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5322 0.7720 0.1505 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1584 0.4296 0.3677 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8915 -1.0279 0.2826 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1235 -1.3882 -1.0078 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3900 -2.8042 -1.4044 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1132 -3.6072 -1.2950 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0017 -2.8963 -1.8699 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3631 -3.2422 -1.7680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0155 -3.3102 -2.8719 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1071 -3.5307 -0.5429 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1419 -5.0251 -0.2628 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8215 -5.7026 -1.4504 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9404 -7.5037 -1.2129 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.0650 -7.8974 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6575 -2.8326 0.6361 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2867 -1.6710 1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7703 -1.0968 2.1120 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5406 -1.0727 0.5394 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1302 -0.1640 1.5646 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4145 0.5094 1.2903 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5963 -0.3844 1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0826 -0.8096 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1908 -1.6665 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7833 -2.0745 1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8993 -2.9348 1.1404 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2824 -1.6364 2.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2005 -0.7999 2.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2088 -0.4428 -0.7270 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0803 -0.7309 -1.8533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1124 0.3938 -1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4638 0.1851 -2.1150 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5763 1.5154 -0.2047 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4967 2.7160 -0.2234 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6529 3.1984 -1.6496 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5471 4.3780 -1.7115 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0218 5.6479 -1.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8362 6.7683 -1.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1967 6.5496 -1.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7008 5.2835 -1.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9100 4.1745 -1.8974 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3225 2.0299 -0.8130 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6696 2.7101 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5331 3.3666 -0.6944 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7192 2.6703 1.3880 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3921 3.9610 1.8545 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6654 5.1999 1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6019 3.9830 3.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4330 1.5604 1.9560 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6615 1.0132 1.6589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5654 0.9608 2.5869 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7236 0.0108 1.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2671 0.9872 2.1679 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7797 -0.6581 2.0722 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7506 -1.4147 0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4434 0.3410 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3194 -0.7280 -0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5450 -1.1942 -2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9987 -2.1624 -0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3770 -0.7091 -1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6491 1.4492 -2.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2133 1.7969 -0.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3597 1.2186 -1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7185 -1.4324 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0122 1.4334 -0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7515 1.7876 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6170 0.8636 -0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7069 -1.7327 0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2232 -1.2863 1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0733 -1.1750 -0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5664 -0.7137 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6751 -2.8505 -2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1840 -3.2896 -0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3109 -4.5777 -1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9669 -3.9146 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2717 -2.0209 -2.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2018 -3.2532 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1662 -5.4608 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7962 -5.1962 0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2657 -5.5664 -2.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8431 -5.2930 -1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0619 -7.5337 -0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6909 -7.3803 1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1168 -9.0011 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8073 -3.2353 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2434 -1.9134 0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2078 -0.7168 2.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3662 0.6451 1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6336 1.1904 2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3850 1.2125 0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6976 -0.5249 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5918 -2.0169 -0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8422 -2.5544 1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7487 -1.9543 3.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8185 -0.4605 3.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7267 0.1272 -2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6988 -1.6120 -1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4060 -0.9703 -2.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3686 1.2551 0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4402 2.5776 0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9615 3.5413 0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6807 3.4561 -2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1129 2.3916 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9586 5.7200 -1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4014 7.7437 -1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8529 7.4062 -1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7731 5.1046 -2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2484 3.1522 -1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2529 1.8372 -1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3326 2.6769 1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4188 4.0203 1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3696 6.0528 1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3985 5.1083 0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2649 5.3774 2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4732 3.3527 3.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6895 3.7488 3.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8845 5.0324 3.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9062 1.0720 2.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8966 -0.7242 3.0725 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
18 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 2 0 0 0 0
26 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
52 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
5 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
57 10 1 0 0 0 0
35 29 1 0 0 0 0
48 43 1 0 0 0 0
1 62 1 0 0 0 0
1 63 1 0 0 0 0
1 64 1 0 0 0 0
2 65 1 0 0 0 0
2 66 1 0 0 0 0
3 67 1 6 0 0 0
4 68 1 0 0 0 0
4 69 1 0 0 0 0
4 70 1 0 0 0 0
5 71 1 1 0 0 0
6 72 1 0 0 0 0
9 73 1 0 0 0 0
10 74 1 6 0 0 0
11 75 1 0 0 0 0
11 76 1 0 0 0 0
12 77 1 0 0 0 0
12 78 1 0 0 0 0
13 79 1 0 0 0 0
13 80 1 0 0 0 0
14 81 1 0 0 0 0
14 82 1 0 0 0 0
15 83 1 0 0 0 0
18 84 1 6 0 0 0
19 85 1 0 0 0 0
19 86 1 0 0 0 0
20 87 1 0 0 0 0
20 88 1 0 0 0 0
22 89 1 0 0 0 0
22 90 1 0 0 0 0
22 91 1 0 0 0 0
23 92 1 0 0 0 0
26 93 1 6 0 0 0
27 94 1 0 0 0 0
27 95 1 0 0 0 0
28 96 1 0 0 0 0
28 97 1 0 0 0 0
30 98 1 0 0 0 0
31 99 1 0 0 0 0
33100 1 0 0 0 0
34101 1 0 0 0 0
35102 1 0 0 0 0
37103 1 0 0 0 0
37104 1 0 0 0 0
37105 1 0 0 0 0
40106 1 1 0 0 0
41107 1 0 0 0 0
41108 1 0 0 0 0
42109 1 0 0 0 0
42110 1 0 0 0 0
44111 1 0 0 0 0
45112 1 0 0 0 0
46113 1 0 0 0 0
47114 1 0 0 0 0
48115 1 0 0 0 0
49116 1 0 0 0 0
52117 1 1 0 0 0
53118 1 6 0 0 0
54119 1 0 0 0 0
54120 1 0 0 0 0
54121 1 0 0 0 0
55122 1 0 0 0 0
55123 1 0 0 0 0
55124 1 0 0 0 0
56125 1 0 0 0 0
61126 1 0 0 0 0
M END
> <DATABASE_ID>
NP0015086
> <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])C([H])([H])SC([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[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])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C44H65N7O9S/c1-7-28(4)37(43(58)59)50-44(60)48-32-15-11-12-25-45-38(53)33(24-26-61-6)46-40(55)35(23-19-30-16-20-31(52)21-17-30)51(5)42(57)34(22-18-29-13-9-8-10-14-29)47-41(56)36(27(2)3)49-39(32)54/h8-10,13-14,16-17,20-21,27-28,32-37,52H,7,11-12,15,18-19,22-26H2,1-6H3,(H,45,53)(H,46,55)(H,47,56)(H,49,54)(H,58,59)(H2,48,50,60)/t28-,32-,33+,34-,35+,36-,37-/m0/s1
> <INCHI_KEY>
WCRCHLPWAKAILY-UHFFFAOYSA-N
> <FORMULA>
C44H65N7O9S
> <MOLECULAR_WEIGHT>
868.1
> <EXACT_MASS>
867.456447875
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
126
> <JCHEM_AVERAGE_POLARIZABILITY>
95.03332247274739
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S)-2-({[(3R,6R,9S,12S,15S)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3-[2-(methylsulfanyl)ethyl]-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid
> <ALOGPS_LOGP>
2.31
> <JCHEM_LOGP>
3.934117306000001
> <ALOGPS_LOGS>
-5.10
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.504012149712509
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.877653893556467
> <JCHEM_PKA_STRONGEST_BASIC>
-5.958289004242045
> <JCHEM_POLAR_SURFACE_AREA>
235.36999999999998
> <JCHEM_REFRACTIVITY>
232.39340000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.85e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-({[(3R,6R,9S,12S,15S)-6-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-7-methyl-3-[2-(methylsulfanyl)ethyl]-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0015086 (Nodulapeptin 867)
RDKit 3D
126128 0 0 0 0 0 0 0 0999 V2000
11.4353 -0.6823 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2554 -1.1120 -1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0253 -0.2933 -0.9705 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3053 1.1295 -1.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1437 -0.3865 0.2146 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9557 0.4811 0.0301 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6301 -0.0733 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6405 -1.2502 0.7022 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5322 0.7720 0.1505 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.3921 3.9610 1.8545 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6654 5.1999 1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6019 3.9830 3.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4188 4.0203 1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3696 6.0528 1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3985 5.1083 0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2649 5.3774 2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4732 3.3527 3.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8845 5.0324 3.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9062 1.0720 2.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8966 -0.7242 3.0725 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
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7 8 2 0
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16 18 1 0
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21 22 1 0
18 23 1 0
23 24 1 0
24 25 2 0
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27 28 1 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
32 33 1 0
32 34 1 0
34 35 2 0
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40 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
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46 47 1 0
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49 50 1 0
50 51 2 0
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56125 1 0
61126 1 0
M END
PDB for NP0015086 (Nodulapeptin 867)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 11.435 -0.682 -0.228 0.00 0.00 C+0 HETATM 2 C UNK 0 10.255 -1.112 -1.016 0.00 0.00 C+0 HETATM 3 C UNK 0 9.025 -0.293 -0.971 0.00 0.00 C+0 HETATM 4 C UNK 0 9.305 1.129 -1.441 0.00 0.00 C+0 HETATM 5 C UNK 0 8.144 -0.387 0.215 0.00 0.00 C+0 HETATM 6 N UNK 0 6.956 0.481 0.030 0.00 0.00 N+0 HETATM 7 C UNK 0 5.630 -0.073 0.324 0.00 0.00 C+0 HETATM 8 O UNK 0 5.641 -1.250 0.702 0.00 0.00 O+0 HETATM 9 N UNK 0 4.532 0.772 0.151 0.00 0.00 N+0 HETATM 10 C UNK 0 3.158 0.430 0.368 0.00 0.00 C+0 HETATM 11 C UNK 0 2.892 -1.028 0.283 0.00 0.00 C+0 HETATM 12 C UNK 0 2.123 -1.388 -1.008 0.00 0.00 C+0 HETATM 13 C UNK 0 2.390 -2.804 -1.404 0.00 0.00 C+0 HETATM 14 C UNK 0 1.113 -3.607 -1.295 0.00 0.00 C+0 HETATM 15 N UNK 0 -0.002 -2.896 -1.870 0.00 0.00 N+0 HETATM 16 C UNK 0 -1.363 -3.242 -1.768 0.00 0.00 C+0 HETATM 17 O UNK 0 -2.015 -3.310 -2.872 0.00 0.00 O+0 HETATM 18 C UNK 0 -2.107 -3.531 -0.543 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.142 -5.025 -0.263 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.821 -5.703 -1.450 0.00 0.00 C+0 HETATM 21 S UNK 0 -2.940 -7.504 -1.213 0.00 0.00 S+0 HETATM 22 C UNK 0 -4.065 -7.897 0.154 0.00 0.00 C+0 HETATM 23 N UNK 0 -1.658 -2.833 0.636 0.00 0.00 N+0 HETATM 24 C UNK 0 -2.287 -1.671 1.124 0.00 0.00 C+0 HETATM 25 O UNK 0 -1.770 -1.097 2.112 0.00 0.00 O+0 HETATM 26 C UNK 0 -3.541 -1.073 0.539 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.130 -0.164 1.565 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.415 0.509 1.290 0.00 0.00 C+0 HETATM 29 C UNK 0 -6.596 -0.384 1.168 0.00 0.00 C+0 HETATM 30 C UNK 0 -7.083 -0.810 -0.029 0.00 0.00 C+0 HETATM 31 C UNK 0 -8.191 -1.667 -0.054 0.00 0.00 C+0 HETATM 32 C UNK 0 -8.783 -2.075 1.115 0.00 0.00 C+0 HETATM 33 O UNK 0 -9.899 -2.935 1.140 0.00 0.00 O+0 HETATM 34 C UNK 0 -8.282 -1.636 2.321 0.00 0.00 C+0 HETATM 35 C UNK 0 -7.200 -0.800 2.351 0.00 0.00 C+0 HETATM 36 N UNK 0 -3.209 -0.443 -0.727 0.00 0.00 N+0 HETATM 37 C UNK 0 -4.080 -0.731 -1.853 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.112 0.394 -1.012 0.00 0.00 C+0 HETATM 39 O UNK 0 -1.464 0.185 -2.115 0.00 0.00 O+0 HETATM 40 C UNK 0 -1.576 1.515 -0.205 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.497 2.716 -0.223 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.653 3.198 -1.650 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.547 4.378 -1.712 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.022 5.648 -1.582 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.836 6.768 -1.633 0.00 0.00 C+0 HETATM 46 C UNK 0 -5.197 6.550 -1.819 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.701 5.284 -1.946 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.910 4.175 -1.897 0.00 0.00 C+0 HETATM 49 N UNK 0 -0.323 2.030 -0.813 0.00 0.00 N+0 HETATM 50 C UNK 0 0.670 2.710 -0.080 0.00 0.00 C+0 HETATM 51 O UNK 0 1.533 3.367 -0.694 0.00 0.00 O+0 HETATM 52 C UNK 0 0.719 2.670 1.388 0.00 0.00 C+0 HETATM 53 C UNK 0 1.392 3.961 1.855 0.00 0.00 C+0 HETATM 54 C UNK 0 0.665 5.200 1.441 0.00 0.00 C+0 HETATM 55 C UNK 0 1.602 3.983 3.334 0.00 0.00 C+0 HETATM 56 N UNK 0 1.433 1.560 1.956 0.00 0.00 N+0 HETATM 57 C UNK 0 2.662 1.013 1.659 0.00 0.00 C+0 HETATM 58 O UNK 0 3.565 0.961 2.587 0.00 0.00 O+0 HETATM 59 C UNK 0 8.724 0.011 1.512 0.00 0.00 C+0 HETATM 60 O UNK 0 8.267 0.987 2.168 0.00 0.00 O+0 HETATM 61 O UNK 0 9.780 -0.658 2.072 0.00 0.00 O+0 HETATM 62 H UNK 0 11.751 -1.415 0.553 0.00 0.00 H+0 HETATM 63 H UNK 0 11.443 0.341 0.135 0.00 0.00 H+0 HETATM 64 H UNK 0 12.319 -0.728 -0.957 0.00 0.00 H+0 HETATM 65 H UNK 0 10.545 -1.194 -2.108 0.00 0.00 H+0 HETATM 66 H UNK 0 9.999 -2.162 -0.703 0.00 0.00 H+0 HETATM 67 H UNK 0 8.377 -0.709 -1.837 0.00 0.00 H+0 HETATM 68 H UNK 0 8.649 1.449 -2.267 0.00 0.00 H+0 HETATM 69 H UNK 0 9.213 1.797 -0.546 0.00 0.00 H+0 HETATM 70 H UNK 0 10.360 1.219 -1.815 0.00 0.00 H+0 HETATM 71 H UNK 0 7.718 -1.432 0.280 0.00 0.00 H+0 HETATM 72 H UNK 0 7.012 1.433 -0.293 0.00 0.00 H+0 HETATM 73 H UNK 0 4.752 1.788 -0.183 0.00 0.00 H+0 HETATM 74 H UNK 0 2.617 0.864 -0.529 0.00 0.00 H+0 HETATM 75 H UNK 0 3.707 -1.733 0.338 0.00 0.00 H+0 HETATM 76 H UNK 0 2.223 -1.286 1.165 0.00 0.00 H+0 HETATM 77 H UNK 0 1.073 -1.175 -0.775 0.00 0.00 H+0 HETATM 78 H UNK 0 2.566 -0.714 -1.789 0.00 0.00 H+0 HETATM 79 H UNK 0 2.675 -2.850 -2.494 0.00 0.00 H+0 HETATM 80 H UNK 0 3.184 -3.290 -0.801 0.00 0.00 H+0 HETATM 81 H UNK 0 1.311 -4.578 -1.847 0.00 0.00 H+0 HETATM 82 H UNK 0 0.967 -3.915 -0.241 0.00 0.00 H+0 HETATM 83 H UNK 0 0.272 -2.021 -2.430 0.00 0.00 H+0 HETATM 84 H UNK 0 -3.202 -3.253 -0.648 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.166 -5.461 -0.062 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.796 -5.196 0.614 0.00 0.00 H+0 HETATM 87 H UNK 0 -2.266 -5.566 -2.393 0.00 0.00 H+0 HETATM 88 H UNK 0 -3.843 -5.293 -1.605 0.00 0.00 H+0 HETATM 89 H UNK 0 -5.062 -7.534 -0.143 0.00 0.00 H+0 HETATM 90 H UNK 0 -3.691 -7.380 1.049 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.117 -9.001 0.246 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.807 -3.235 1.155 0.00 0.00 H+0 HETATM 93 H UNK 0 -4.243 -1.913 0.411 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.208 -0.717 2.553 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.366 0.645 1.786 0.00 0.00 H+0 HETATM 96 H UNK 0 -5.634 1.190 2.170 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.385 1.212 0.428 0.00 0.00 H+0 HETATM 98 H UNK 0 -6.698 -0.525 -0.986 0.00 0.00 H+0 HETATM 99 H UNK 0 -8.592 -2.017 -0.972 0.00 0.00 H+0 HETATM 100 H UNK 0 -10.842 -2.554 1.121 0.00 0.00 H+0 HETATM 101 H UNK 0 -8.749 -1.954 3.251 0.00 0.00 H+0 HETATM 102 H UNK 0 -6.819 -0.461 3.316 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.727 0.127 -2.122 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.699 -1.612 -1.721 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.406 -0.970 -2.732 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.369 1.255 0.844 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.440 2.578 0.291 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.962 3.541 0.309 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.681 3.456 -2.096 0.00 0.00 H+0 HETATM 110 H UNK 0 -3.113 2.392 -2.255 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.959 5.720 -1.442 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.401 7.744 -1.533 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.853 7.406 -1.861 0.00 0.00 H+0 HETATM 114 H UNK 0 -6.773 5.105 -2.092 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.248 3.152 -1.992 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.253 1.837 -1.837 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.333 2.677 1.782 0.00 0.00 H+0 HETATM 118 H UNK 0 2.419 4.020 1.393 0.00 0.00 H+0 HETATM 119 H UNK 0 1.370 6.053 1.516 0.00 0.00 H+0 HETATM 120 H UNK 0 0.399 5.108 0.366 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.265 5.377 2.030 0.00 0.00 H+0 HETATM 122 H UNK 0 2.473 3.353 3.656 0.00 0.00 H+0 HETATM 123 H UNK 0 0.690 3.749 3.903 0.00 0.00 H+0 HETATM 124 H UNK 0 1.885 5.032 3.606 0.00 0.00 H+0 HETATM 125 H UNK 0 0.906 1.072 2.773 0.00 0.00 H+0 HETATM 126 H UNK 0 9.897 -0.724 3.072 0.00 0.00 H+0 CONECT 1 2 62 63 64 CONECT 2 1 3 65 66 CONECT 3 2 4 5 67 CONECT 4 3 68 69 70 CONECT 5 3 6 59 71 CONECT 6 5 7 72 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 73 CONECT 10 9 11 57 74 CONECT 11 10 12 75 76 CONECT 12 11 13 77 78 CONECT 13 12 14 79 80 CONECT 14 13 15 81 82 CONECT 15 14 16 83 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 23 84 CONECT 19 18 20 85 86 CONECT 20 19 21 87 88 CONECT 21 20 22 CONECT 22 21 89 90 91 CONECT 23 18 24 92 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 36 93 CONECT 27 26 28 94 95 CONECT 28 27 29 96 97 CONECT 29 28 30 35 CONECT 30 29 31 98 CONECT 31 30 32 99 CONECT 32 31 33 34 CONECT 33 32 100 CONECT 34 32 35 101 CONECT 35 34 29 102 CONECT 36 26 37 38 CONECT 37 36 103 104 105 CONECT 38 36 39 40 CONECT 39 38 CONECT 40 38 41 49 106 CONECT 41 40 42 107 108 CONECT 42 41 43 109 110 CONECT 43 42 44 48 CONECT 44 43 45 111 CONECT 45 44 46 112 CONECT 46 45 47 113 CONECT 47 46 48 114 CONECT 48 47 43 115 CONECT 49 40 50 116 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 56 117 CONECT 53 52 54 55 118 CONECT 54 53 119 120 121 CONECT 55 53 122 123 124 CONECT 56 52 57 125 CONECT 57 56 58 10 CONECT 58 57 CONECT 59 5 60 61 CONECT 60 59 CONECT 61 59 126 CONECT 62 1 CONECT 63 1 CONECT 64 1 CONECT 65 2 CONECT 66 2 CONECT 67 3 CONECT 68 4 CONECT 69 4 CONECT 70 4 CONECT 71 5 CONECT 72 6 CONECT 73 9 CONECT 74 10 CONECT 75 11 CONECT 76 11 CONECT 77 12 CONECT 78 12 CONECT 79 13 CONECT 80 13 CONECT 81 14 CONECT 82 14 CONECT 83 15 CONECT 84 18 CONECT 85 19 CONECT 86 19 CONECT 87 20 CONECT 88 20 CONECT 89 22 CONECT 90 22 CONECT 91 22 CONECT 92 23 CONECT 93 26 CONECT 94 27 CONECT 95 27 CONECT 96 28 CONECT 97 28 CONECT 98 30 CONECT 99 31 CONECT 100 33 CONECT 101 34 CONECT 102 35 CONECT 103 37 CONECT 104 37 CONECT 105 37 CONECT 106 40 CONECT 107 41 CONECT 108 41 CONECT 109 42 CONECT 110 42 CONECT 111 44 CONECT 112 45 CONECT 113 46 CONECT 114 47 CONECT 115 48 CONECT 116 49 CONECT 117 52 CONECT 118 53 CONECT 119 54 CONECT 120 54 CONECT 121 54 CONECT 122 55 CONECT 123 55 CONECT 124 55 CONECT 125 56 CONECT 126 61 MASTER 0 0 0 0 0 0 0 0 126 0 256 0 END SMILES for NP0015086 (Nodulapeptin 867)[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])C([H])([H])SC([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[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])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0015086 (Nodulapeptin 867)InChI=1S/C44H65N7O9S/c1-7-28(4)37(43(58)59)50-44(60)48-32-15-11-12-25-45-38(53)33(24-26-61-6)46-40(55)35(23-19-30-16-20-31(52)21-17-30)51(5)42(57)34(22-18-29-13-9-8-10-14-29)47-41(56)36(27(2)3)49-39(32)54/h8-10,13-14,16-17,20-21,27-28,32-37,52H,7,11-12,15,18-19,22-26H2,1-6H3,(H,45,53)(H,46,55)(H,47,56)(H,49,54)(H,58,59)(H2,48,50,60)/t28-,32-,33+,34-,35+,36-,37-/m0/s1 3D Structure for NP0015086 (Nodulapeptin 867) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C44H65N7O9S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 868.1000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 867.45645 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S)-2-({[(3R,6R,9S,12S,15S)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3-[2-(methylsulfanyl)ethyl]-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S)-2-({[(3R,6R,9S,12S,15S)-6-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-7-methyl-3-[2-(methylsulfanyl)ethyl]-2,5,8,11,14-pentaoxo-9-(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(CCSC)NC(=O)C(CCC2=CC=C(O)C=C2)N(C)C(=O)C(CCC2=CC=CC=C2)NC(=O)C(NC1=O)C(C)C)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C44H65N7O9S/c1-7-28(4)37(43(58)59)50-44(60)48-32-15-11-12-25-45-38(53)33(24-26-61-6)46-40(55)35(23-19-30-16-20-31(52)21-17-30)51(5)42(57)34(22-18-29-13-9-8-10-14-29)47-41(56)36(27(2)3)49-39(32)54/h8-10,13-14,16-17,20-21,27-28,32-37,52H,7,11-12,15,18-19,22-26H2,1-6H3,(H,45,53)(H,46,55)(H,47,56)(H,49,54)(H,58,59)(H2,48,50,60) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WCRCHLPWAKAILY-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 | NPA028801 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146684827 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
