Showing NP-Card for Gymnopeptide B (NP0015406)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 00:35:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:19:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0015406 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Gymnopeptide B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Gymnopeptide B is found in Gymnopus fusipes. Based on a literature review very few articles have been published on Gymnopeptide B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0015406 (Gymnopeptide B)
Mrv1652307042107103D
274274 0 0 0 0 999 V2000
8.1844 7.9284 -2.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9781 7.1262 -0.8287 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2289 8.1231 0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5288 6.6933 -0.6538 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.0006 4.4626 -1.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.0798 3.5240 -1.3979 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4726 2.8202 -2.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.1672 2.4844 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5068 1.5843 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0473 0.3909 0.2389 O 0 0 0 0 0 0 0 0 0 0 0 0
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120274 1 0 0 0 0
M END
3D MOL for NP0015406 (Gymnopeptide B) RDKit 3D
274274 0 0 0 0 0 0 0 0999 V2000
8.1844 7.9284 -2.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9781 7.1262 -0.8287 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2289 8.1231 0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5288 6.6933 -0.6538 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0804 5.8723 -1.7554 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0006 4.4626 -1.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9165 3.9522 -2.1712 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0798 3.5240 -1.3979 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4726 2.8202 -2.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6158 2.5035 -0.4715 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1672 2.4844 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5068 1.5843 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0473 0.3909 0.2389 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8836 1.7928 0.5831 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9415 1.8785 -0.4595 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1144 0.7205 -1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2721 2.0997 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2066 0.9540 1.7260 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6972 1.4652 3.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9146 -0.2352 1.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9070 -0.2680 2.6127 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7218 -1.5008 1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3513 -2.6216 1.9079 N 0 0 0 0 0 0 0 0 0 0 0 0
9.8674 -2.5206 3.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5810 -3.7259 1.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7010 -4.1230 2.3842 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6490 -4.5091 0.2828 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9760 -4.3702 -0.4289 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0777 -4.8445 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9363 -5.3686 -1.6001 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5509 -4.2322 -0.6178 N 0 0 0 0 0 0 0 0 0 0 0 0
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5.3317 -3.6831 -0.5020 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6753 -6.0014 -0.4090 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4243 -7.0181 -1.2051 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4456 -6.7543 -2.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8721 -8.4193 -1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2993 -6.0191 -0.8311 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9766 -5.1903 -2.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2382 -6.7457 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3905 -7.1815 -1.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0419 -7.0189 1.1938 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7965 -8.2536 1.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6708 -6.9884 1.6564 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4656 -7.3135 1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3499 -6.3308 0.8451 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1341 -8.5998 0.6598 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6986 -9.8121 0.9390 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9044 -9.8866 2.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1093 -11.0317 0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0016 -9.1414 -1.7666 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7824 0.1963 1.0038 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.2167 5.5006 1.3431 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5577 6.1705 1.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1884 4.3212 2.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4937 6.4583 -0.6968 N 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3379 7.2244 -0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4688 8.4818 -0.8451 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9632 6.7570 -0.3036 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5695 6.9882 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0097 7.2571 -1.2524 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5559 8.5826 -1.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3480 11.5316 -0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2697 11.3528 1.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5002 9.7052 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3871 10.6208 0.1226 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8167 8.4192 0.7100 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2225 8.7723 2.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8402 7.7630 -0.0648 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9668 7.0579 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0843 5.8283 0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0693 7.5629 1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9686 8.4222 0.4507 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0353 9.8197 0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7547 7.9884 -0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8630 8.7014 -1.6743 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5019 7.5899 -2.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2222 7.7165 -2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1608 9.0236 -1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7027 6.3252 -0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3076 8.2671 0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7035 7.7039 1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7974 9.1137 0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4837 6.1877 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7857 6.4357 -2.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8939 4.1197 -0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4594 3.2409 -2.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7528 2.9736 -3.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6469 1.7333 -2.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5860 2.0015 -0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0047 1.8738 0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8051 3.5052 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8572 2.8822 0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8381 2.7886 -1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1611 0.1814 -1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9130 0.0362 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4709 1.0692 -2.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0970 2.6716 1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7611 1.1272 0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9679 2.7028 -0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3978 1.2478 3.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5966 2.5682 2.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6790 1.0718 3.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7590 -1.7654 0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.4183 -1.6216 3.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9692 -2.5055 3.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5777 -5.5720 0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1192 -3.3995 -0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0071 -4.2573 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.2572 -4.3739 -1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8750 -4.7708 -2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6280 -6.1787 1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8794 -8.0365 1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7646 -9.0938 0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4029 -8.5789 2.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6150 -6.6148 2.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0486 -8.7569 1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6256 -9.8672 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9226 -8.9037 2.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0825 -10.4623 2.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0871 11.9903 1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4183 10.7019 -2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2764 9.1929 2.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4803 7.9236 2.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9141 9.6225 2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7026 7.8248 -1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6590 6.6975 1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7564 8.1195 2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0148 10.2883 0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6756 10.4329 0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3346 9.9354 1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
10 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
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34 35 1 0
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42 44 1 0
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53 55 1 0
55 56 1 0
56 57 1 0
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103105 1 0
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109110 1 0
109111 1 0
111112 2 0
111113 1 0
113114 1 0
113115 1 0
115116 1 0
116117 2 0
116118 1 0
118119 1 0
119120 1 0
119121 1 0
121122 2 0
121 4 1 0
1123 1 0
1124 1 0
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4130 1 1
5131 1 0
8132 1 1
9133 1 0
9134 1 0
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11136 1 0
11137 1 0
11138 1 0
14139 1 1
15140 1 6
16141 1 0
16142 1 0
16143 1 0
17144 1 0
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22150 1 0
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24152 1 0
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27155 1 1
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29157 1 0
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29159 1 0
30160 1 0
30161 1 0
30162 1 0
31163 1 0
34164 1 1
35165 1 1
36166 1 0
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39172 1 0
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42175 1 1
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47180 1 1
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49182 1 0
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50185 1 0
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62200 1 1
63201 1 1
64202 1 0
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79222 1 0
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82228 1 0
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114266 1 0
114267 1 0
114268 1 0
115269 1 0
118270 1 0
118271 1 0
120272 1 0
120273 1 0
120274 1 0
M END
3D SDF for NP0015406 (Gymnopeptide B)
Mrv1652307042107103D
274274 0 0 0 0 999 V2000
8.1844 7.9284 -2.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9781 7.1262 -0.8287 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2289 8.1231 0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5288 6.6933 -0.6538 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0804 5.8723 -1.7554 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0006 4.4626 -1.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9165 3.9522 -2.1712 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0798 3.5240 -1.3979 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4726 2.8202 -2.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6158 2.5035 -0.4715 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1672 2.4844 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5068 1.5843 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0473 0.3909 0.2389 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8836 1.7928 0.5831 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9415 1.8785 -0.4595 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1144 0.7205 -1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2721 2.0997 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2066 0.9540 1.7260 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6972 1.4652 3.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9146 -0.2352 1.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9070 -0.2680 2.6127 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7218 -1.5008 1.0491 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3513 -2.6216 1.9079 N 0 0 0 0 0 0 0 0 0 0 0 0
9.8674 -2.5206 3.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5810 -3.7259 1.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7010 -4.1230 2.3842 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6490 -4.5091 0.2828 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9760 -4.3702 -0.4289 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0777 -4.8445 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9363 -5.3686 -1.6001 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5509 -4.2322 -0.6178 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2192 -4.6194 -0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3317 -3.6831 -0.5020 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6753 -6.0014 -0.4090 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4243 -7.0181 -1.2051 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4456 -6.7543 -2.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8721 -8.4193 -1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2993 -6.0191 -0.8311 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9766 -5.1903 -2.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2382 -6.7457 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3905 -7.1815 -1.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0419 -7.0189 1.1938 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7965 -8.2536 1.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6708 -6.9884 1.6564 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4656 -7.3135 1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3499 -6.3308 0.8451 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1341 -8.5998 0.6598 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6986 -9.8121 0.9390 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9044 -9.8866 2.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1093 -11.0317 0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7447 -8.5723 -0.6480 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0016 -9.1414 -1.7666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0102 -8.0301 -0.9619 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1302 -7.4402 -2.1024 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2283 -8.0562 -0.1324 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6798 -9.4553 0.2471 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9482 -9.2840 1.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0341 -10.2771 -0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3723 -7.5015 -0.8750 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3932 -6.7049 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5845 -7.0896 -0.5939 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1505 -5.5021 0.5187 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1168 -5.3900 1.6273 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8957 -4.1641 2.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5349 -5.7490 1.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7879 -4.3256 -0.2240 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4646 -4.4599 -0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3990 -3.1030 -0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6618 -2.0703 -0.1242 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7644 -2.7109 -0.8636 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9611 -2.9798 -2.3363 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3625 -2.5609 -2.7566 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8457 -4.4354 -2.6681 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9550 -1.2675 -0.7095 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5805 -0.5484 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7824 0.1963 1.0038 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9960 -0.4495 0.7041 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6092 -1.7395 1.1462 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.0418 -1.4942 1.5611 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8844 -2.1226 2.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7594 0.1332 -0.3700 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.7104 -0.6471 -1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6278 1.4915 -0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8130 1.7908 -1.9842 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2760 2.6265 0.1448 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5300 3.0894 0.8887 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.5707 3.6524 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0703 2.0799 1.6864 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8142 3.7547 -0.6309 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5747 4.3010 -0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0138 4.0121 -2.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7337 5.1769 -0.0169 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2167 5.5006 1.3431 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5577 6.1705 1.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1884 4.3212 2.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4937 6.4583 -0.6968 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5939 6.9414 -1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3379 7.2244 -0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4688 8.4818 -0.8451 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9632 6.7570 -0.3036 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5695 6.9882 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0097 7.2571 -1.2524 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5559 8.5826 -1.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6237 9.1045 -2.5811 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9973 9.4688 -0.3608 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8995 10.5740 0.0767 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3480 11.5316 -0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2697 11.3528 1.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6897 10.0084 -0.6783 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5137 10.9356 -1.7916 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5002 9.7052 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3871 10.6208 0.1226 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8167 8.4192 0.7100 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2225 8.7723 2.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8402 7.7630 -0.0648 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9668 7.0579 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0843 5.8283 0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0693 7.5629 1.2272 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9686 8.4222 0.4507 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0353 9.8197 0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7547 7.9884 -0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8630 8.7014 -1.6743 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5019 7.5899 -2.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.3076 8.2671 0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7035 7.7039 1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.4837 6.1877 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.7528 2.9736 -3.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6469 1.7333 -2.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5860 2.0015 -0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0047 1.8738 0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8051 3.5052 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8572 2.8822 0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8381 2.7886 -1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1611 0.1814 -1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9130 0.0362 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4709 1.0692 -2.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0970 2.6716 1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7611 1.1272 0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.6790 1.0718 3.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7590 -1.7654 0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.5598 -3.3765 3.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4183 -1.6216 3.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9692 -2.5055 3.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5777 -5.5720 0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1192 -3.3995 -0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0071 -4.2573 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3768 -5.9085 0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8655 -4.7929 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8357 -5.2179 -2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0660 -5.0698 -2.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8034 -6.3956 -1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8136 -3.6429 -1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8069 -6.2648 0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5291 -7.0264 -0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9410 -5.8311 -2.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1082 -7.5780 -3.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4668 -6.9532 -3.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3750 -9.1216 -1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1751 -8.7703 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7835 -8.4455 -1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3970 -5.8020 -2.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2572 -4.3739 -1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8750 -4.7708 -2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6280 -6.1787 1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8794 -8.0365 1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7646 -9.0938 0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4029 -8.5789 2.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6150 -6.6148 2.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0486 -8.7569 1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6256 -9.8672 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9226 -8.9037 2.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0825 -10.4623 2.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.8816 -4.8922 -2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4978 -0.7104 -1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0089 0.2542 1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5976 -2.5562 0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4718 -0.5554 1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7305 -2.3218 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1592 -1.4705 2.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4129 -1.6274 3.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4183 10.7019 -2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2764 9.1929 2.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9141 9.6225 2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7026 7.8248 -1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6590 6.6975 1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7564 8.1195 2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0148 10.2883 0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6756 10.4329 0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3346 9.9354 1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
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62200 1 1 0 0 0
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65205 1 0 0 0 0
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72215 1 0 0 0 0
73216 1 0 0 0 0
73217 1 0 0 0 0
73218 1 0 0 0 0
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80227 1 0 0 0 0
82228 1 0 0 0 0
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120274 1 0 0 0 0
M END
> <DATABASE_ID>
NP0015406
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)C([H])([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C1=O)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C85H152N18O19/c1-40(2)58-80(117)94(28)38-56(105)86-51(23)77(114)98(32)63(44(9)10)71(108)87-52(24)79(116)100(34)66(47(15)16)76(113)93-62(55(27)104)84(121)103(37)68(49(19)20)75(112)92-61(43(7)8)83(120)102(36)67(48(17)18)74(111)91-60(42(5)6)82(119)101(35)64(45(11)12)72(109)88-53(25)78(115)99(33)65(46(13)14)73(110)90-59(41(3)4)81(118)95(29)39-57(106)97(31)69(50(21)22)85(122)96(30)54(26)70(107)89-58/h40-55,58-69,104H,38-39H2,1-37H3,(H,86,105)(H,87,108)(H,88,109)(H,89,107)(H,90,110)(H,91,111)(H,92,112)(H,93,113)/t51-,52-,53-,54-,55+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m0/s1
> <INCHI_KEY>
HMASTEQXASMBFL-ZSIGTSDJSA-N
> <FORMULA>
C85H152N18O19
> <MOLECULAR_WEIGHT>
1730.258
> <EXACT_MASS>
1729.148114746
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
274
> <JCHEM_AVERAGE_POLARIZABILITY>
190.65644297570935
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S,51S,54S)-33-[(1R)-1-hydroxyethyl]-1,4,7,13,15,19,25,31,37,39,43,45,49,54-tetradecamethyl-3,9,12,18,21,24,27,30,36,42,51-undecakis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecaazacyclotetrapentacontan-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-octadecone
> <JCHEM_LOGP>
0.5740027126666732
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.77400215633517
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.416843989455375
> <JCHEM_POLAR_SURFACE_AREA>
456.12999999999994
> <JCHEM_REFRACTIVITY>
456.24649999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(3S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S,51S,54S)-33-[(1R)-1-hydroxyethyl]-3,9,12,18,21,24,27,30,36,42,51-undecaisopropyl-1,4,7,13,15,19,25,31,37,39,43,45,49,54-tetradecamethyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecaazacyclotetrapentacontan-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-octadecone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0015406 (Gymnopeptide B) RDKit 3D
274274 0 0 0 0 0 0 0 0999 V2000
8.1844 7.9284 -2.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9781 7.1262 -0.8287 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2289 8.1231 0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5288 6.6933 -0.6538 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0804 5.8723 -1.7554 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0006 4.4626 -1.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9165 3.9522 -2.1712 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0798 3.5240 -1.3979 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4726 2.8202 -2.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6158 2.5035 -0.4715 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1672 2.4844 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5068 1.5843 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.1144 0.7205 -1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2721 2.0997 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0871 11.9903 1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4985 12.0372 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4183 10.7019 -2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3056 11.9472 -1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3377 10.9914 -2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1249 7.8236 0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2764 9.1929 2.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4803 7.9236 2.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9141 9.6225 2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7026 7.8248 -1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6590 6.6975 1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7564 8.1195 2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0148 10.2883 0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6756 10.4329 0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3346 9.9354 1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
10 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
15 17 1 0
14 18 1 0
18 19 1 0
18 20 1 0
20 21 2 0
20 22 1 0
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25 26 2 0
25 27 1 0
27 28 1 0
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28 30 1 0
27 31 1 0
31 32 1 0
32 33 2 0
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34 35 1 0
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34 38 1 0
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38 40 1 0
40 41 2 0
40 42 1 0
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42 44 1 0
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47 51 1 0
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100102 1 0
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105106 1 0
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105109 1 0
109110 1 0
109111 1 0
111112 2 0
111113 1 0
113114 1 0
113115 1 0
115116 1 0
116117 2 0
116118 1 0
118119 1 0
119120 1 0
119121 1 0
121122 2 0
121 4 1 0
1123 1 0
1124 1 0
1125 1 0
2126 1 1
3127 1 0
3128 1 0
3129 1 0
4130 1 1
5131 1 0
8132 1 1
9133 1 0
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11136 1 0
11137 1 0
11138 1 0
14139 1 1
15140 1 6
16141 1 0
16142 1 0
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17144 1 0
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19147 1 0
19148 1 0
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22150 1 0
22151 1 0
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27155 1 1
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30160 1 0
30161 1 0
30162 1 0
31163 1 0
34164 1 1
35165 1 1
36166 1 0
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39172 1 0
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42175 1 1
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50185 1 0
50186 1 0
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55191 1 1
56192 1 1
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62200 1 1
63201 1 1
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77220 1 1
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80227 1 0
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85231 1 1
86232 1 1
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94240 1 0
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100249 1 1
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101251 1 0
101252 1 0
102253 1 0
105254 1 1
106255 1 1
107256 1 0
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107258 1 0
108259 1 0
108260 1 0
108261 1 0
110262 1 0
110263 1 0
110264 1 0
113265 1 1
114266 1 0
114267 1 0
114268 1 0
115269 1 0
118270 1 0
118271 1 0
120272 1 0
120273 1 0
120274 1 0
M END
PDB for NP0015406 (Gymnopeptide B)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 8.184 7.928 -2.101 0.00 0.00 C+0 HETATM 2 C UNK 0 7.978 7.126 -0.829 0.00 0.00 C+0 HETATM 3 C UNK 0 8.229 8.123 0.315 0.00 0.00 C+0 HETATM 4 C UNK 0 6.529 6.693 -0.654 0.00 0.00 C+0 HETATM 5 N UNK 0 6.080 5.872 -1.755 0.00 0.00 N+0 HETATM 6 C UNK 0 6.001 4.463 -1.783 0.00 0.00 C+0 HETATM 7 O UNK 0 4.917 3.952 -2.171 0.00 0.00 O+0 HETATM 8 C UNK 0 7.080 3.524 -1.398 0.00 0.00 C+0 HETATM 9 C UNK 0 7.473 2.820 -2.706 0.00 0.00 C+0 HETATM 10 N UNK 0 6.616 2.503 -0.472 0.00 0.00 N+0 HETATM 11 C UNK 0 5.167 2.484 -0.182 0.00 0.00 C+0 HETATM 12 C UNK 0 7.507 1.584 0.107 0.00 0.00 C+0 HETATM 13 O UNK 0 7.047 0.391 0.239 0.00 0.00 O+0 HETATM 14 C UNK 0 8.884 1.793 0.583 0.00 0.00 C+0 HETATM 15 C UNK 0 9.941 1.879 -0.460 0.00 0.00 C+0 HETATM 16 C UNK 0 10.114 0.721 -1.367 0.00 0.00 C+0 HETATM 17 C UNK 0 11.272 2.100 0.284 0.00 0.00 C+0 HETATM 18 N UNK 0 9.207 0.954 1.726 0.00 0.00 N+0 HETATM 19 C UNK 0 8.697 1.465 3.026 0.00 0.00 C+0 HETATM 20 C UNK 0 9.915 -0.235 1.786 0.00 0.00 C+0 HETATM 21 O UNK 0 10.907 -0.268 2.613 0.00 0.00 O+0 HETATM 22 C UNK 0 9.722 -1.501 1.049 0.00 0.00 C+0 HETATM 23 N UNK 0 9.351 -2.622 1.908 0.00 0.00 N+0 HETATM 24 C UNK 0 9.867 -2.521 3.283 0.00 0.00 C+0 HETATM 25 C UNK 0 8.581 -3.726 1.539 0.00 0.00 C+0 HETATM 26 O UNK 0 7.701 -4.123 2.384 0.00 0.00 O+0 HETATM 27 C UNK 0 8.649 -4.509 0.283 0.00 0.00 C+0 HETATM 28 C UNK 0 9.976 -4.370 -0.429 0.00 0.00 C+0 HETATM 29 C UNK 0 11.078 -4.845 0.465 0.00 0.00 C+0 HETATM 30 C UNK 0 9.936 -5.369 -1.600 0.00 0.00 C+0 HETATM 31 N UNK 0 7.551 -4.232 -0.618 0.00 0.00 N+0 HETATM 32 C UNK 0 6.219 -4.619 -0.513 0.00 0.00 C+0 HETATM 33 O UNK 0 5.332 -3.683 -0.502 0.00 0.00 O+0 HETATM 34 C UNK 0 5.675 -6.001 -0.409 0.00 0.00 C+0 HETATM 35 C UNK 0 6.424 -7.018 -1.205 0.00 0.00 C+0 HETATM 36 C UNK 0 6.446 -6.754 -2.696 0.00 0.00 C+0 HETATM 37 C UNK 0 5.872 -8.419 -1.024 0.00 0.00 C+0 HETATM 38 N UNK 0 4.299 -6.019 -0.831 0.00 0.00 N+0 HETATM 39 C UNK 0 3.977 -5.190 -2.016 0.00 0.00 C+0 HETATM 40 C UNK 0 3.238 -6.746 -0.229 0.00 0.00 C+0 HETATM 41 O UNK 0 2.390 -7.181 -1.097 0.00 0.00 O+0 HETATM 42 C UNK 0 3.042 -7.019 1.194 0.00 0.00 C+0 HETATM 43 C UNK 0 3.797 -8.254 1.667 0.00 0.00 C+0 HETATM 44 N UNK 0 1.671 -6.988 1.656 0.00 0.00 N+0 HETATM 45 C UNK 0 0.466 -7.314 1.083 0.00 0.00 C+0 HETATM 46 O UNK 0 -0.350 -6.331 0.845 0.00 0.00 O+0 HETATM 47 C UNK 0 -0.134 -8.600 0.660 0.00 0.00 C+0 HETATM 48 C UNK 0 0.699 -9.812 0.939 0.00 0.00 C+0 HETATM 49 C UNK 0 0.904 -9.887 2.438 0.00 0.00 C+0 HETATM 50 C UNK 0 -0.109 -11.032 0.552 0.00 0.00 C+0 HETATM 51 N UNK 0 -0.745 -8.572 -0.648 0.00 0.00 N+0 HETATM 52 C UNK 0 -0.002 -9.141 -1.767 0.00 0.00 C+0 HETATM 53 C UNK 0 -2.010 -8.030 -0.962 0.00 0.00 C+0 HETATM 54 O UNK 0 -2.130 -7.440 -2.102 0.00 0.00 O+0 HETATM 55 C UNK 0 -3.228 -8.056 -0.132 0.00 0.00 C+0 HETATM 56 C UNK 0 -3.680 -9.455 0.247 0.00 0.00 C+0 HETATM 57 C UNK 0 -4.948 -9.284 1.094 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.034 -10.277 -0.973 0.00 0.00 C+0 HETATM 59 N UNK 0 -4.372 -7.502 -0.875 0.00 0.00 N+0 HETATM 60 C UNK 0 -5.393 -6.705 -0.321 0.00 0.00 C+0 HETATM 61 O UNK 0 -6.585 -7.090 -0.594 0.00 0.00 O+0 HETATM 62 C UNK 0 -5.151 -5.502 0.519 0.00 0.00 C+0 HETATM 63 C UNK 0 -6.117 -5.390 1.627 0.00 0.00 C+0 HETATM 64 C UNK 0 -5.896 -4.164 2.468 0.00 0.00 C+0 HETATM 65 C UNK 0 -7.535 -5.749 1.359 0.00 0.00 C+0 HETATM 66 N UNK 0 -4.788 -4.326 -0.224 0.00 0.00 N+0 HETATM 67 C UNK 0 -3.465 -4.460 -0.924 0.00 0.00 C+0 HETATM 68 C UNK 0 -5.399 -3.103 -0.403 0.00 0.00 C+0 HETATM 69 O UNK 0 -4.662 -2.070 -0.124 0.00 0.00 O+0 HETATM 70 C UNK 0 -6.764 -2.711 -0.864 0.00 0.00 C+0 HETATM 71 C UNK 0 -6.961 -2.980 -2.336 0.00 0.00 C+0 HETATM 72 C UNK 0 -8.363 -2.561 -2.757 0.00 0.00 C+0 HETATM 73 C UNK 0 -6.846 -4.435 -2.668 0.00 0.00 C+0 HETATM 74 N UNK 0 -6.955 -1.268 -0.710 0.00 0.00 N+0 HETATM 75 C UNK 0 -7.580 -0.548 0.284 0.00 0.00 C+0 HETATM 76 O UNK 0 -6.782 0.196 1.004 0.00 0.00 O+0 HETATM 77 C UNK 0 -8.996 -0.450 0.704 0.00 0.00 C+0 HETATM 78 C UNK 0 -9.609 -1.740 1.146 0.00 0.00 C+0 HETATM 79 C UNK 0 -11.042 -1.494 1.561 0.00 0.00 C+0 HETATM 80 C UNK 0 -8.884 -2.123 2.450 0.00 0.00 C+0 HETATM 81 N UNK 0 -9.759 0.133 -0.370 0.00 0.00 N+0 HETATM 82 C UNK 0 -10.710 -0.647 -1.115 0.00 0.00 C+0 HETATM 83 C UNK 0 -9.628 1.492 -0.776 0.00 0.00 C+0 HETATM 84 O UNK 0 -9.813 1.791 -1.984 0.00 0.00 O+0 HETATM 85 C UNK 0 -9.276 2.627 0.145 0.00 0.00 C+0 HETATM 86 C UNK 0 -10.530 3.089 0.889 0.00 0.00 C+0 HETATM 87 C UNK 0 -11.571 3.652 -0.063 0.00 0.00 C+0 HETATM 88 O UNK 0 -11.070 2.080 1.686 0.00 0.00 O+0 HETATM 89 N UNK 0 -8.814 3.755 -0.631 0.00 0.00 N+0 HETATM 90 C UNK 0 -7.575 4.301 -0.852 0.00 0.00 C+0 HETATM 91 O UNK 0 -7.014 4.012 -2.008 0.00 0.00 O+0 HETATM 92 C UNK 0 -6.734 5.177 -0.017 0.00 0.00 C+0 HETATM 93 C UNK 0 -7.217 5.501 1.343 0.00 0.00 C+0 HETATM 94 C UNK 0 -8.558 6.170 1.384 0.00 0.00 C+0 HETATM 95 C UNK 0 -7.188 4.321 2.254 0.00 0.00 C+0 HETATM 96 N UNK 0 -6.494 6.458 -0.697 0.00 0.00 N+0 HETATM 97 C UNK 0 -7.594 6.941 -1.527 0.00 0.00 C+0 HETATM 98 C UNK 0 -5.338 7.224 -0.618 0.00 0.00 C+0 HETATM 99 O UNK 0 -5.469 8.482 -0.845 0.00 0.00 O+0 HETATM 100 C UNK 0 -3.963 6.757 -0.304 0.00 0.00 C+0 HETATM 101 C UNK 0 -3.570 6.988 1.139 0.00 0.00 C+0 HETATM 102 N UNK 0 -3.010 7.257 -1.252 0.00 0.00 N+0 HETATM 103 C UNK 0 -2.556 8.583 -1.406 0.00 0.00 C+0 HETATM 104 O UNK 0 -2.624 9.104 -2.581 0.00 0.00 O+0 HETATM 105 C UNK 0 -1.997 9.469 -0.361 0.00 0.00 C+0 HETATM 106 C UNK 0 -2.900 10.574 0.077 0.00 0.00 C+0 HETATM 107 C UNK 0 -3.348 11.532 -0.973 0.00 0.00 C+0 HETATM 108 C UNK 0 -2.270 11.353 1.252 0.00 0.00 C+0 HETATM 109 N UNK 0 -0.690 10.008 -0.678 0.00 0.00 N+0 HETATM 110 C UNK 0 -0.514 10.936 -1.792 0.00 0.00 C+0 HETATM 111 C UNK 0 0.500 9.705 0.040 0.00 0.00 C+0 HETATM 112 O UNK 0 1.387 10.621 0.123 0.00 0.00 O+0 HETATM 113 C UNK 0 0.817 8.419 0.710 0.00 0.00 C+0 HETATM 114 C UNK 0 1.222 8.772 2.115 0.00 0.00 C+0 HETATM 115 N UNK 0 1.840 7.763 -0.065 0.00 0.00 N+0 HETATM 116 C UNK 0 2.967 7.058 0.375 0.00 0.00 C+0 HETATM 117 O UNK 0 3.084 5.828 0.011 0.00 0.00 O+0 HETATM 118 C UNK 0 4.069 7.563 1.227 0.00 0.00 C+0 HETATM 119 N UNK 0 4.969 8.422 0.451 0.00 0.00 N+0 HETATM 120 C UNK 0 5.035 9.820 0.823 0.00 0.00 C+0 HETATM 121 C UNK 0 5.755 7.988 -0.620 0.00 0.00 C+0 HETATM 122 O UNK 0 5.863 8.701 -1.674 0.00 0.00 O+0 HETATM 123 H UNK 0 7.502 7.590 -2.905 0.00 0.00 H+0 HETATM 124 H UNK 0 9.222 7.716 -2.497 0.00 0.00 H+0 HETATM 125 H UNK 0 8.161 9.024 -1.934 0.00 0.00 H+0 HETATM 126 H UNK 0 8.703 6.325 -0.714 0.00 0.00 H+0 HETATM 127 H UNK 0 9.308 8.267 0.498 0.00 0.00 H+0 HETATM 128 H UNK 0 7.704 7.704 1.202 0.00 0.00 H+0 HETATM 129 H UNK 0 7.797 9.114 0.098 0.00 0.00 H+0 HETATM 130 H UNK 0 6.484 6.188 0.327 0.00 0.00 H+0 HETATM 131 H UNK 0 5.786 6.436 -2.615 0.00 0.00 H+0 HETATM 132 H UNK 0 7.894 4.120 -0.974 0.00 0.00 H+0 HETATM 133 H UNK 0 8.459 3.241 -2.990 0.00 0.00 H+0 HETATM 134 H UNK 0 6.753 2.974 -3.510 0.00 0.00 H+0 HETATM 135 H UNK 0 7.647 1.733 -2.490 0.00 0.00 H+0 HETATM 136 H UNK 0 4.586 2.002 -0.971 0.00 0.00 H+0 HETATM 137 H UNK 0 5.005 1.874 0.734 0.00 0.00 H+0 HETATM 138 H UNK 0 4.805 3.505 0.106 0.00 0.00 H+0 HETATM 139 H UNK 0 8.857 2.882 0.978 0.00 0.00 H+0 HETATM 140 H UNK 0 9.838 2.789 -1.084 0.00 0.00 H+0 HETATM 141 H UNK 0 9.161 0.181 -1.464 0.00 0.00 H+0 HETATM 142 H UNK 0 10.913 0.036 -1.029 0.00 0.00 H+0 HETATM 143 H UNK 0 10.471 1.069 -2.385 0.00 0.00 H+0 HETATM 144 H UNK 0 11.097 2.672 1.196 0.00 0.00 H+0 HETATM 145 H UNK 0 11.761 1.127 0.402 0.00 0.00 H+0 HETATM 146 H UNK 0 11.968 2.703 -0.358 0.00 0.00 H+0 HETATM 147 H UNK 0 9.398 1.248 3.844 0.00 0.00 H+0 HETATM 148 H UNK 0 8.597 2.568 2.996 0.00 0.00 H+0 HETATM 149 H UNK 0 7.679 1.072 3.213 0.00 0.00 H+0 HETATM 150 H UNK 0 10.759 -1.765 0.676 0.00 0.00 H+0 HETATM 151 H UNK 0 9.046 -1.474 0.206 0.00 0.00 H+0 HETATM 152 H UNK 0 9.560 -3.377 3.916 0.00 0.00 H+0 HETATM 153 H UNK 0 9.418 -1.622 3.796 0.00 0.00 H+0 HETATM 154 H UNK 0 10.969 -2.506 3.304 0.00 0.00 H+0 HETATM 155 H UNK 0 8.578 -5.572 0.585 0.00 0.00 H+0 HETATM 156 H UNK 0 10.119 -3.400 -0.902 0.00 0.00 H+0 HETATM 157 H UNK 0 12.007 -4.257 0.200 0.00 0.00 H+0 HETATM 158 H UNK 0 11.377 -5.909 0.263 0.00 0.00 H+0 HETATM 159 H UNK 0 10.866 -4.793 1.538 0.00 0.00 H+0 HETATM 160 H UNK 0 10.836 -5.218 -2.249 0.00 0.00 H+0 HETATM 161 H UNK 0 9.066 -5.070 -2.217 0.00 0.00 H+0 HETATM 162 H UNK 0 9.803 -6.396 -1.268 0.00 0.00 H+0 HETATM 163 H UNK 0 7.814 -3.643 -1.472 0.00 0.00 H+0 HETATM 164 H UNK 0 5.807 -6.265 0.682 0.00 0.00 H+0 HETATM 165 H UNK 0 7.529 -7.026 -0.923 0.00 0.00 H+0 HETATM 166 H UNK 0 6.941 -5.831 -2.985 0.00 0.00 H+0 HETATM 167 H UNK 0 7.108 -7.578 -3.112 0.00 0.00 H+0 HETATM 168 H UNK 0 5.467 -6.953 -3.183 0.00 0.00 H+0 HETATM 169 H UNK 0 6.375 -9.122 -1.726 0.00 0.00 H+0 HETATM 170 H UNK 0 6.175 -8.770 0.006 0.00 0.00 H+0 HETATM 171 H UNK 0 4.784 -8.445 -1.105 0.00 0.00 H+0 HETATM 172 H UNK 0 3.397 -5.802 -2.758 0.00 0.00 H+0 HETATM 173 H UNK 0 3.257 -4.374 -1.706 0.00 0.00 H+0 HETATM 174 H UNK 0 4.875 -4.771 -2.481 0.00 0.00 H+0 HETATM 175 H UNK 0 3.628 -6.179 1.716 0.00 0.00 H+0 HETATM 176 H UNK 0 4.879 -8.037 1.878 0.00 0.00 H+0 HETATM 177 H UNK 0 3.765 -9.094 0.985 0.00 0.00 H+0 HETATM 178 H UNK 0 3.403 -8.579 2.665 0.00 0.00 H+0 HETATM 179 H UNK 0 1.615 -6.615 2.679 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.049 -8.757 1.357 0.00 0.00 H+0 HETATM 181 H UNK 0 1.626 -9.867 0.375 0.00 0.00 H+0 HETATM 182 H UNK 0 0.923 -8.904 2.912 0.00 0.00 H+0 HETATM 183 H UNK 0 0.083 -10.462 2.897 0.00 0.00 H+0 HETATM 184 H UNK 0 1.846 -10.463 2.625 0.00 0.00 H+0 HETATM 185 H UNK 0 0.541 -11.813 0.092 0.00 0.00 H+0 HETATM 186 H UNK 0 -0.914 -10.767 -0.145 0.00 0.00 H+0 HETATM 187 H UNK 0 -0.621 -11.461 1.458 0.00 0.00 H+0 HETATM 188 H UNK 0 -0.608 -9.877 -2.310 0.00 0.00 H+0 HETATM 189 H UNK 0 0.201 -8.296 -2.499 0.00 0.00 H+0 HETATM 190 H UNK 0 0.985 -9.531 -1.497 0.00 0.00 H+0 HETATM 191 H UNK 0 -3.033 -7.475 0.785 0.00 0.00 H+0 HETATM 192 H UNK 0 -2.937 -10.030 0.823 0.00 0.00 H+0 HETATM 193 H UNK 0 -4.950 -8.271 1.539 0.00 0.00 H+0 HETATM 194 H UNK 0 -4.873 -9.982 1.974 0.00 0.00 H+0 HETATM 195 H UNK 0 -5.855 -9.482 0.524 0.00 0.00 H+0 HETATM 196 H UNK 0 -5.084 -10.136 -1.282 0.00 0.00 H+0 HETATM 197 H UNK 0 -3.308 -10.020 -1.754 0.00 0.00 H+0 HETATM 198 H UNK 0 -3.922 -11.344 -0.712 0.00 0.00 H+0 HETATM 199 H UNK 0 -4.367 -7.764 -1.908 0.00 0.00 H+0 HETATM 200 H UNK 0 -4.162 -5.804 1.050 0.00 0.00 H+0 HETATM 201 H UNK 0 -5.814 -6.226 2.373 0.00 0.00 H+0 HETATM 202 H UNK 0 -6.536 -4.147 3.378 0.00 0.00 H+0 HETATM 203 H UNK 0 -6.028 -3.213 1.957 0.00 0.00 H+0 HETATM 204 H UNK 0 -4.849 -4.275 2.888 0.00 0.00 H+0 HETATM 205 H UNK 0 -7.711 -6.874 1.418 0.00 0.00 H+0 HETATM 206 H UNK 0 -7.978 -5.447 0.426 0.00 0.00 H+0 HETATM 207 H UNK 0 -8.155 -5.364 2.210 0.00 0.00 H+0 HETATM 208 H UNK 0 -2.934 -3.487 -0.929 0.00 0.00 H+0 HETATM 209 H UNK 0 -2.800 -5.142 -0.348 0.00 0.00 H+0 HETATM 210 H UNK 0 -3.591 -4.925 -1.913 0.00 0.00 H+0 HETATM 211 H UNK 0 -7.480 -3.290 -0.299 0.00 0.00 H+0 HETATM 212 H UNK 0 -6.274 -2.339 -2.917 0.00 0.00 H+0 HETATM 213 H UNK 0 -8.341 -1.460 -2.812 0.00 0.00 H+0 HETATM 214 H UNK 0 -9.115 -2.864 -2.026 0.00 0.00 H+0 HETATM 215 H UNK 0 -8.604 -2.961 -3.777 0.00 0.00 H+0 HETATM 216 H UNK 0 -7.614 -4.971 -2.043 0.00 0.00 H+0 HETATM 217 H UNK 0 -7.156 -4.627 -3.719 0.00 0.00 H+0 HETATM 218 H UNK 0 -5.882 -4.892 -2.470 0.00 0.00 H+0 HETATM 219 H UNK 0 -6.498 -0.710 -1.510 0.00 0.00 H+0 HETATM 220 H UNK 0 -9.009 0.254 1.599 0.00 0.00 H+0 HETATM 221 H UNK 0 -9.598 -2.556 0.434 0.00 0.00 H+0 HETATM 222 H UNK 0 -11.472 -0.555 1.206 0.00 0.00 H+0 HETATM 223 H UNK 0 -11.730 -2.322 1.246 0.00 0.00 H+0 HETATM 224 H UNK 0 -11.159 -1.470 2.672 0.00 0.00 H+0 HETATM 225 H UNK 0 -9.413 -1.627 3.309 0.00 0.00 H+0 HETATM 226 H UNK 0 -8.987 -3.204 2.591 0.00 0.00 H+0 HETATM 227 H UNK 0 -7.854 -1.780 2.418 0.00 0.00 H+0 HETATM 228 H UNK 0 -10.436 -0.533 -2.201 0.00 0.00 H+0 HETATM 229 H UNK 0 -11.759 -0.208 -1.083 0.00 0.00 H+0 HETATM 230 H UNK 0 -10.819 -1.686 -0.853 0.00 0.00 H+0 HETATM 231 H UNK 0 -8.509 2.287 0.840 0.00 0.00 H+0 HETATM 232 H UNK 0 -10.298 3.914 1.588 0.00 0.00 H+0 HETATM 233 H UNK 0 -11.464 4.754 -0.177 0.00 0.00 H+0 HETATM 234 H UNK 0 -12.601 3.499 0.329 0.00 0.00 H+0 HETATM 235 H UNK 0 -11.409 3.201 -1.046 0.00 0.00 H+0 HETATM 236 H UNK 0 -10.470 2.012 2.491 0.00 0.00 H+0 HETATM 237 H UNK 0 -9.635 4.237 -1.155 0.00 0.00 H+0 HETATM 238 H UNK 0 -5.728 4.648 0.029 0.00 0.00 H+0 HETATM 239 H UNK 0 -6.491 6.260 1.828 0.00 0.00 H+0 HETATM 240 H UNK 0 -8.408 7.257 1.217 0.00 0.00 H+0 HETATM 241 H UNK 0 -9.043 6.070 2.378 0.00 0.00 H+0 HETATM 242 H UNK 0 -9.236 5.836 0.574 0.00 0.00 H+0 HETATM 243 H UNK 0 -6.645 3.498 1.708 0.00 0.00 H+0 HETATM 244 H UNK 0 -8.167 3.977 2.621 0.00 0.00 H+0 HETATM 245 H UNK 0 -6.502 4.548 3.120 0.00 0.00 H+0 HETATM 246 H UNK 0 -7.971 7.900 -1.084 0.00 0.00 H+0 HETATM 247 H UNK 0 -7.224 7.215 -2.559 0.00 0.00 H+0 HETATM 248 H UNK 0 -8.397 6.216 -1.666 0.00 0.00 H+0 HETATM 249 H UNK 0 -4.014 5.641 -0.397 0.00 0.00 H+0 HETATM 250 H UNK 0 -2.507 6.682 1.218 0.00 0.00 H+0 HETATM 251 H UNK 0 -4.120 6.248 1.763 0.00 0.00 H+0 HETATM 252 H UNK 0 -3.817 7.971 1.532 0.00 0.00 H+0 HETATM 253 H UNK 0 -2.590 6.551 -1.934 0.00 0.00 H+0 HETATM 254 H UNK 0 -1.808 8.864 0.587 0.00 0.00 H+0 HETATM 255 H UNK 0 -3.826 10.148 0.535 0.00 0.00 H+0 HETATM 256 H UNK 0 -2.624 12.374 -1.048 0.00 0.00 H+0 HETATM 257 H UNK 0 -3.620 11.093 -1.935 0.00 0.00 H+0 HETATM 258 H UNK 0 -4.306 12.065 -0.645 0.00 0.00 H+0 HETATM 259 H UNK 0 -1.962 10.657 2.035 0.00 0.00 H+0 HETATM 260 H UNK 0 -3.087 11.990 1.691 0.00 0.00 H+0 HETATM 261 H UNK 0 -1.498 12.037 0.895 0.00 0.00 H+0 HETATM 262 H UNK 0 0.418 10.702 -2.369 0.00 0.00 H+0 HETATM 263 H UNK 0 -0.306 11.947 -1.347 0.00 0.00 H+0 HETATM 264 H UNK 0 -1.338 10.991 -2.487 0.00 0.00 H+0 HETATM 265 H UNK 0 -0.125 7.824 0.734 0.00 0.00 H+0 HETATM 266 H UNK 0 0.276 9.193 2.583 0.00 0.00 H+0 HETATM 267 H UNK 0 1.480 7.924 2.747 0.00 0.00 H+0 HETATM 268 H UNK 0 1.914 9.623 2.112 0.00 0.00 H+0 HETATM 269 H UNK 0 1.703 7.825 -1.123 0.00 0.00 H+0 HETATM 270 H UNK 0 4.659 6.697 1.618 0.00 0.00 H+0 HETATM 271 H UNK 0 3.756 8.120 2.107 0.00 0.00 H+0 HETATM 272 H UNK 0 4.015 10.288 0.769 0.00 0.00 H+0 HETATM 273 H UNK 0 5.676 10.433 0.173 0.00 0.00 H+0 HETATM 274 H UNK 0 5.335 9.935 1.895 0.00 0.00 H+0 CONECT 1 2 123 124 125 CONECT 2 1 3 4 126 CONECT 3 2 127 128 129 CONECT 4 2 5 121 130 CONECT 5 4 6 131 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 10 132 CONECT 9 8 133 134 135 CONECT 10 8 11 12 CONECT 11 10 136 137 138 CONECT 12 10 13 14 CONECT 13 12 CONECT 14 12 15 18 139 CONECT 15 14 16 17 140 CONECT 16 15 141 142 143 CONECT 17 15 144 145 146 CONECT 18 14 19 20 CONECT 19 18 147 148 149 CONECT 20 18 21 22 CONECT 21 20 CONECT 22 20 23 150 151 CONECT 23 22 24 25 CONECT 24 23 152 153 154 CONECT 25 23 26 27 CONECT 26 25 CONECT 27 25 28 31 155 CONECT 28 27 29 30 156 CONECT 29 28 157 158 159 CONECT 30 28 160 161 162 CONECT 31 27 32 163 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 38 164 CONECT 35 34 36 37 165 CONECT 36 35 166 167 168 CONECT 37 35 169 170 171 CONECT 38 34 39 40 CONECT 39 38 172 173 174 CONECT 40 38 41 42 CONECT 41 40 CONECT 42 40 43 44 175 CONECT 43 42 176 177 178 CONECT 44 42 45 179 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 51 180 CONECT 48 47 49 50 181 CONECT 49 48 182 183 184 CONECT 50 48 185 186 187 CONECT 51 47 52 53 CONECT 52 51 188 189 190 CONECT 53 51 54 55 CONECT 54 53 CONECT 55 53 56 59 191 CONECT 56 55 57 58 192 CONECT 57 56 193 194 195 CONECT 58 56 196 197 198 CONECT 59 55 60 199 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 66 200 CONECT 63 62 64 65 201 CONECT 64 63 202 203 204 CONECT 65 63 205 206 207 CONECT 66 62 67 68 CONECT 67 66 208 209 210 CONECT 68 66 69 70 CONECT 69 68 CONECT 70 68 71 74 211 CONECT 71 70 72 73 212 CONECT 72 71 213 214 215 CONECT 73 71 216 217 218 CONECT 74 70 75 219 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 78 81 220 CONECT 78 77 79 80 221 CONECT 79 78 222 223 224 CONECT 80 78 225 226 227 CONECT 81 77 82 83 CONECT 82 81 228 229 230 CONECT 83 81 84 85 CONECT 84 83 CONECT 85 83 86 89 231 CONECT 86 85 87 88 232 CONECT 87 86 233 234 235 CONECT 88 86 236 CONECT 89 85 90 237 CONECT 90 89 91 92 CONECT 91 90 CONECT 92 90 93 96 238 CONECT 93 92 94 95 239 CONECT 94 93 240 241 242 CONECT 95 93 243 244 245 CONECT 96 92 97 98 CONECT 97 96 246 247 248 CONECT 98 96 99 100 CONECT 99 98 CONECT 100 98 101 102 249 CONECT 101 100 250 251 252 CONECT 102 100 103 253 CONECT 103 102 104 105 CONECT 104 103 CONECT 105 103 106 109 254 CONECT 106 105 107 108 255 CONECT 107 106 256 257 258 CONECT 108 106 259 260 261 CONECT 109 105 110 111 CONECT 110 109 262 263 264 CONECT 111 109 112 113 CONECT 112 111 CONECT 113 111 114 115 265 CONECT 114 113 266 267 268 CONECT 115 113 116 269 CONECT 116 115 117 118 CONECT 117 116 CONECT 118 116 119 270 271 CONECT 119 118 120 121 CONECT 120 119 272 273 274 CONECT 121 119 122 4 CONECT 122 121 CONECT 123 1 CONECT 124 1 CONECT 125 1 CONECT 126 2 CONECT 127 3 CONECT 128 3 CONECT 129 3 CONECT 130 4 CONECT 131 5 CONECT 132 8 CONECT 133 9 CONECT 134 9 CONECT 135 9 CONECT 136 11 CONECT 137 11 CONECT 138 11 CONECT 139 14 CONECT 140 15 CONECT 141 16 CONECT 142 16 CONECT 143 16 CONECT 144 17 CONECT 145 17 CONECT 146 17 CONECT 147 19 CONECT 148 19 CONECT 149 19 CONECT 150 22 CONECT 151 22 CONECT 152 24 CONECT 153 24 CONECT 154 24 CONECT 155 27 CONECT 156 28 CONECT 157 29 CONECT 158 29 CONECT 159 29 CONECT 160 30 CONECT 161 30 CONECT 162 30 CONECT 163 31 CONECT 164 34 CONECT 165 35 CONECT 166 36 CONECT 167 36 CONECT 168 36 CONECT 169 37 CONECT 170 37 CONECT 171 37 CONECT 172 39 CONECT 173 39 CONECT 174 39 CONECT 175 42 CONECT 176 43 CONECT 177 43 CONECT 178 43 CONECT 179 44 CONECT 180 47 CONECT 181 48 CONECT 182 49 CONECT 183 49 CONECT 184 49 CONECT 185 50 CONECT 186 50 CONECT 187 50 CONECT 188 52 CONECT 189 52 CONECT 190 52 CONECT 191 55 CONECT 192 56 CONECT 193 57 CONECT 194 57 CONECT 195 57 CONECT 196 58 CONECT 197 58 CONECT 198 58 CONECT 199 59 CONECT 200 62 CONECT 201 63 CONECT 202 64 CONECT 203 64 CONECT 204 64 CONECT 205 65 CONECT 206 65 CONECT 207 65 CONECT 208 67 CONECT 209 67 CONECT 210 67 CONECT 211 70 CONECT 212 71 CONECT 213 72 CONECT 214 72 CONECT 215 72 CONECT 216 73 CONECT 217 73 CONECT 218 73 CONECT 219 74 CONECT 220 77 CONECT 221 78 CONECT 222 79 CONECT 223 79 CONECT 224 79 CONECT 225 80 CONECT 226 80 CONECT 227 80 CONECT 228 82 CONECT 229 82 CONECT 230 82 CONECT 231 85 CONECT 232 86 CONECT 233 87 CONECT 234 87 CONECT 235 87 CONECT 236 88 CONECT 237 89 CONECT 238 92 CONECT 239 93 CONECT 240 94 CONECT 241 94 CONECT 242 94 CONECT 243 95 CONECT 244 95 CONECT 245 95 CONECT 246 97 CONECT 247 97 CONECT 248 97 CONECT 249 100 CONECT 250 101 CONECT 251 101 CONECT 252 101 CONECT 253 102 CONECT 254 105 CONECT 255 106 CONECT 256 107 CONECT 257 107 CONECT 258 107 CONECT 259 108 CONECT 260 108 CONECT 261 108 CONECT 262 110 CONECT 263 110 CONECT 264 110 CONECT 265 113 CONECT 266 114 CONECT 267 114 CONECT 268 114 CONECT 269 115 CONECT 270 118 CONECT 271 118 CONECT 272 120 CONECT 273 120 CONECT 274 120 MASTER 0 0 0 0 0 0 0 0 274 0 548 0 END SMILES for NP0015406 (Gymnopeptide B)[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)C([H])([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C1=O)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0015406 (Gymnopeptide B)InChI=1S/C85H152N18O19/c1-40(2)58-80(117)94(28)38-56(105)86-51(23)77(114)98(32)63(44(9)10)71(108)87-52(24)79(116)100(34)66(47(15)16)76(113)93-62(55(27)104)84(121)103(37)68(49(19)20)75(112)92-61(43(7)8)83(120)102(36)67(48(17)18)74(111)91-60(42(5)6)82(119)101(35)64(45(11)12)72(109)88-53(25)78(115)99(33)65(46(13)14)73(110)90-59(41(3)4)81(118)95(29)39-57(106)97(31)69(50(21)22)85(122)96(30)54(26)70(107)89-58/h40-55,58-69,104H,38-39H2,1-37H3,(H,86,105)(H,87,108)(H,88,109)(H,89,107)(H,90,110)(H,91,111)(H,92,112)(H,93,113)/t51-,52-,53-,54-,55+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m0/s1 3D Structure for NP0015406 (Gymnopeptide B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C85H152N18O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1730.2580 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1729.14811 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S,51S,54S)-33-[(1R)-1-hydroxyethyl]-1,4,7,13,15,19,25,31,37,39,43,45,49,54-tetradecamethyl-3,9,12,18,21,24,27,30,36,42,51-undecakis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecaazacyclotetrapentacontan-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-octadecone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S,51S,54S)-33-[(1R)-1-hydroxyethyl]-3,9,12,18,21,24,27,30,36,42,51-undecaisopropyl-1,4,7,13,15,19,25,31,37,39,43,45,49,54-tetradecamethyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecaazacyclotetrapentacontan-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-octadecone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)CN(C)C1=O)C(C)O)C(C)C)C(C)C)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C85H152N18O19/c1-40(2)58-80(117)94(28)38-56(105)86-51(23)77(114)98(32)63(44(9)10)71(108)87-52(24)79(116)100(34)66(47(15)16)76(113)93-62(55(27)104)84(121)103(37)68(49(19)20)75(112)92-61(43(7)8)83(120)102(36)67(48(17)18)74(111)91-60(42(5)6)82(119)101(35)64(45(11)12)72(109)88-53(25)78(115)99(33)65(46(13)14)73(110)90-59(41(3)4)81(118)95(29)39-57(106)97(31)69(50(21)22)85(122)96(30)54(26)70(107)89-58/h40-55,58-69,104H,38-39H2,1-37H3,(H,86,105)(H,87,108)(H,88,109)(H,89,107)(H,90,110)(H,91,111)(H,92,112)(H,93,113)/t51-,52-,53-,54-,55?,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HMASTEQXASMBFL-ZSIGTSDJSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Show more...||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA017798 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78442754 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588055 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
