Showing NP-Card for Trichopolyn V (NP0003120)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:12:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003120 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trichopolyn V | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trichopolyn V is found in Trichoderma polysporum. Based on a literature review very few articles have been published on (2S,4S,6S)-6-hydroxy-2-({hydroxy[(2S)-1-[(2S,3S)-3-hydroxy-2-methyldecanoyl]pyrrolidin-2-yl]methylidene}amino)-N-[(1S)-1-({1-[(1-{[(1S,2S)-1-{[(1S)-1-({1-[(1-{[(2S)-1-[(2-hydroxyethyl)(methyl)amino]propan-2-yl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-2-methylbutyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)ethyl]-4-methyl-8-oxodecanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003120 (Trichopolyn V)
Mrv1652307012117063D
197197 0 0 0 0 999 V2000
-19.4304 4.5186 -0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.9535 4.0711 -0.9309 C 0 0 2 0 0 0 0 0 0 0 0 0
-17.7960 3.0277 -1.9852 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.4682 2.4280 -2.2060 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.3664 3.2700 -2.6891 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.8700 4.4128 -1.9237 C 0 0 2 0 0 0 0 0 0 0 0 0
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-13.1464 3.3949 -0.3504 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.0062 3.8347 -1.0460 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3120 1.9234 -0.2804 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.2251 1.5089 0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9849 1.2286 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7062 0.9970 1.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1665 0.8937 -1.1903 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.6032 1.1153 -2.5829 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3542 1.4877 -3.3193 C 0 0 1 0 0 0 0 0 0 0 0 0
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-15.4764 5.3285 -2.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
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-12.8234 3.6660 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
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-13.7893 1.5390 -1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
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-13.7323 1.9559 1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0003120 (Trichopolyn V)
RDKit 3D
197197 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for NP0003120 (Trichopolyn V)
Mrv1652307012117063D
197197 0 0 0 0 999 V2000
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1.3398 -2.2147 -1.1706 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2008 -3.1097 -0.4176 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4168 -3.8528 0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7314 -4.2036 -1.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3530 -2.4114 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3801 -1.1380 0.0167 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4577 -3.0635 0.7440 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5790 -2.2579 1.2256 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3154 -1.7777 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9961 -2.2433 -1.1214 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3669 -0.8027 0.0299 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9692 -0.4097 -1.2162 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0050 0.6833 -1.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2998 0.1891 -1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8268 0.2800 0.0746 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9293 0.6551 -2.2355 N 0 0 0 0 0 0 0 0 0 0 0 0
11.1878 1.2711 -2.2966 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4715 1.6620 -3.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1291 2.5811 -1.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2967 0.4388 -1.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1750 -0.2830 -0.8130 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5594 0.4676 -2.4826 N 0 0 0 0 0 0 0 0 0 0 0 0
14.6941 -0.2808 -2.0674 C 0 0 2 0 0 0 0 0 0 0 0 0
15.8131 -0.0775 -3.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4790 -1.7490 -1.8918 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1791 0.3111 -0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4869 1.2611 -0.2793 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3320 -0.1333 -0.0969 N 0 0 0 0 0 0 0 0 0 0 0 0
16.7249 0.5328 1.1566 C 0 0 1 0 0 0 0 0 0 0 0 0
17.0466 -0.5431 2.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9003 1.4295 0.8490 C 0 0 1 0 0 0 0 0 0 0 0 0
18.3954 2.1708 1.9168 N 0 0 0 0 0 0 0 0 0 0 0 0
19.0805 1.5650 2.9852 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7184 3.3969 2.2133 C 0 0 2 0 0 0 0 0 0 0 0 0
17.8944 4.4383 1.1289 C 0 0 2 0 0 0 0 0 0 0 0 0
19.2462 4.7116 0.9836 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4201 -2.8291 2.2755 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5748 -3.1454 3.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3423 -3.9354 1.9542 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7519 -5.2023 1.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.0671 3.8333 -0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.4840 5.5830 -0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.7697 4.4763 -2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.8382 3.6315 0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.3089 4.9246 -0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.2119 3.4139 -2.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.5773 2.2306 -1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1604 1.7641 -1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6276 1.6308 -3.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7721 3.7343 -3.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5609 2.6096 -3.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4764 5.3285 -2.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8947 4.7287 -2.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0690 5.2747 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1238 3.8866 0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8234 3.6660 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5673 4.6052 -0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7893 1.5390 -1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2146 1.9908 0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7323 1.9559 1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2987 0.4231 0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9874 0.1011 -2.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4276 1.8036 -2.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3568 0.8792 -4.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3128 2.5768 -3.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7141 1.9067 -2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5160 0.3380 -3.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9570 -0.7863 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5435 -0.8149 -1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1206 0.5799 1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7377 -2.0318 0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4593 -1.1171 2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6706 -1.7746 2.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8054 -3.0027 3.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9318 -4.2831 3.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5520 -3.6338 1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3890 -3.6107 0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5317 -2.2812 0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7219 -4.9459 1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9105 -3.6946 -0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0439 -2.9577 1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9387 -4.5803 2.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5482 -1.5754 3.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1912 -3.1287 4.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7683 -1.8197 6.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1547 -1.2385 5.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3691 -2.9421 6.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1299 0.3222 1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5654 1.9568 -0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3313 1.9022 1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7612 1.9141 2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4931 3.2148 1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9222 1.6069 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7631 0.4302 -1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5017 1.4477 -2.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0226 -0.1309 -3.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3359 -1.4956 -3.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8995 -0.6921 -2.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3226 -2.1480 -2.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3465 -2.3769 -2.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2870 -3.2699 1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8458 -4.8671 0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4077 -4.0456 0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9828 -5.0122 -1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6672 -4.5839 -0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9964 -3.7709 -2.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4622 -4.0681 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0957 -1.2983 1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6960 -0.3827 0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9101 -1.1846 -1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0016 0.2213 -1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0085 1.5651 -1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2794 0.9401 -2.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4058 0.5298 -3.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8358 0.7412 -4.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4663 1.8987 -4.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1548 2.5111 -3.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1927 2.6155 -0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0340 2.6397 -0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1937 3.4417 -2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6412 1.0817 -3.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3120 0.0475 -4.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3053 0.8766 -2.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4857 -0.9537 -3.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0371 -2.0198 -0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4579 -2.2520 -2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7631 -2.0741 -2.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9184 -0.9050 -0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8957 1.1421 1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1729 -0.2176 3.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2124 -1.3141 2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9627 -1.1288 1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7342 0.7757 0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6286 2.0883 -0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
19.3715 0.5326 2.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
20.0576 2.0778 3.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4857 1.5719 3.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0614 3.7812 3.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6257 3.1911 2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4155 5.3731 1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4157 4.1374 0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5115 4.4812 0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0838 -1.9690 2.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2356 -3.6788 4.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7107 -3.7919 3.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2658 -2.2136 4.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8790 -4.2177 2.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1756 -3.6395 1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4975 -5.0573 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5429 -6.0218 1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8715 -5.5740 1.9529 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
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 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
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
22 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
42 45 1 1 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
48 51 1 1 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
63 66 1 1 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
69 72 1 1 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
54 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
18 14 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
2 90 1 0 0 0 0
2 91 1 0 0 0 0
3 92 1 0 0 0 0
3 93 1 0 0 0 0
4 94 1 0 0 0 0
4 95 1 0 0 0 0
5 96 1 0 0 0 0
5 97 1 0 0 0 0
6 98 1 0 0 0 0
6 99 1 0 0 0 0
7100 1 0 0 0 0
7101 1 0 0 0 0
8102 1 1 0 0 0
9103 1 0 0 0 0
10104 1 6 0 0 0
11105 1 0 0 0 0
11106 1 0 0 0 0
11107 1 0 0 0 0
15108 1 0 0 0 0
15109 1 0 0 0 0
16110 1 0 0 0 0
16111 1 0 0 0 0
17112 1 0 0 0 0
17113 1 0 0 0 0
18114 1 6 0 0 0
21115 1 0 0 0 0
22116 1 1 0 0 0
23117 1 0 0 0 0
23118 1 0 0 0 0
24119 1 1 0 0 0
25120 1 0 0 0 0
25121 1 0 0 0 0
25122 1 0 0 0 0
26123 1 0 0 0 0
26124 1 0 0 0 0
27125 1 1 0 0 0
28126 1 0 0 0 0
29127 1 0 0 0 0
29128 1 0 0 0 0
32129 1 0 0 0 0
32130 1 0 0 0 0
33131 1 0 0 0 0
33132 1 0 0 0 0
33133 1 0 0 0 0
36134 1 0 0 0 0
37135 1 6 0 0 0
38136 1 0 0 0 0
38137 1 0 0 0 0
38138 1 0 0 0 0
41139 1 0 0 0 0
43140 1 0 0 0 0
43141 1 0 0 0 0
43142 1 0 0 0 0
44143 1 0 0 0 0
44144 1 0 0 0 0
44145 1 0 0 0 0
47146 1 0 0 0 0
49147 1 0 0 0 0
49148 1 0 0 0 0
49149 1 0 0 0 0
50150 1 0 0 0 0
50151 1 0 0 0 0
50152 1 0 0 0 0
53153 1 0 0 0 0
54154 1 1 0 0 0
57155 1 0 0 0 0
58156 1 6 0 0 0
59157 1 0 0 0 0
59158 1 0 0 0 0
59159 1 0 0 0 0
62160 1 0 0 0 0
64161 1 0 0 0 0
64162 1 0 0 0 0
64163 1 0 0 0 0
65164 1 0 0 0 0
65165 1 0 0 0 0
65166 1 0 0 0 0
68167 1 0 0 0 0
70168 1 0 0 0 0
70169 1 0 0 0 0
70170 1 0 0 0 0
71171 1 0 0 0 0
71172 1 0 0 0 0
71173 1 0 0 0 0
74174 1 0 0 0 0
75175 1 1 0 0 0
76176 1 0 0 0 0
76177 1 0 0 0 0
76178 1 0 0 0 0
77179 1 0 0 0 0
77180 1 0 0 0 0
79181 1 0 0 0 0
79182 1 0 0 0 0
79183 1 0 0 0 0
80184 1 0 0 0 0
80185 1 0 0 0 0
81186 1 0 0 0 0
81187 1 0 0 0 0
82188 1 0 0 0 0
83189 1 1 0 0 0
84190 1 0 0 0 0
84191 1 0 0 0 0
84192 1 0 0 0 0
85193 1 0 0 0 0
85194 1 0 0 0 0
86195 1 0 0 0 0
86196 1 0 0 0 0
86197 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003120
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C(=O)C([H])([H])C([H])([H])[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])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C61H111N11O14/c1-19-22-23-24-25-28-46(76)39(7)53(82)72-29-26-27-45(72)51(80)65-44(33-36(4)32-43(75)34-42(74)21-3)50(79)63-40(8)48(77)67-61(16,17)57(86)70-59(12,13)55(84)66-47(37(5)20-2)52(81)64-41(9)49(78)68-60(14,15)56(85)69-58(10,11)54(83)62-38(6)35-71(18)30-31-73/h36-41,43-47,73,75-76H,19-35H2,1-18H3,(H,62,83)(H,63,79)(H,64,81)(H,65,80)(H,66,84)(H,67,77)(H,68,78)(H,69,85)(H,70,86)/t36-,37+,38+,39+,40+,41+,43+,44+,45+,46+,47+/m1/s1
> <INCHI_KEY>
QLAWOJAFWMSGPF-KOUXOMDGSA-N
> <FORMULA>
C61H111N11O14
> <MOLECULAR_WEIGHT>
1222.622
> <EXACT_MASS>
1221.831197298
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
197
> <JCHEM_AVERAGE_POLARIZABILITY>
138.17096733978943
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S,6S)-6-hydroxy-2-{[(2S)-1-[(2S,3S)-3-hydroxy-2-methyldecanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-({1-[(1-{[(1S,2S)-1-{[(1S)-1-({1-[(1-{[(2S)-1-[(2-hydroxyethyl)(methyl)amino]propan-2-yl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)ethyl]-4-methyl-8-oxodecanamide
> <ALOGPS_LOGP>
3.24
> <JCHEM_LOGP>
1.637243706999997
> <ALOGPS_LOGS>
-5.09
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.922062396386782
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.528612372106803
> <JCHEM_PKA_STRONGEST_BASIC>
8.4538246605236
> <JCHEM_POLAR_SURFACE_AREA>
363.2099999999999
> <JCHEM_REFRACTIVITY>
325.6677000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.98e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,6S)-6-hydroxy-2-{[(2S)-1-[(2S,3S)-3-hydroxy-2-methyldecanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-({1-[(1-{[(1S,2S)-1-{[(1S)-1-({1-[(1-{[(2S)-1-[(2-hydroxyethyl)(methyl)amino]propan-2-yl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)ethyl]-4-methyl-8-oxodecanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003120 (Trichopolyn V)
RDKit 3D
197197 0 0 0 0 0 0 0 0999 V2000
-19.4304 4.5186 -0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.9535 4.0711 -0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.7960 3.0277 -1.9852 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4682 2.4280 -2.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3664 3.2700 -2.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0003120 (Trichopolyn V)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -19.430 4.519 -0.942 0.00 0.00 C+0 HETATM 2 C UNK 0 -17.953 4.071 -0.931 0.00 0.00 C+0 HETATM 3 C UNK 0 -17.796 3.028 -1.985 0.00 0.00 C+0 HETATM 4 C UNK 0 -16.468 2.428 -2.206 0.00 0.00 C+0 HETATM 5 C UNK 0 -15.366 3.270 -2.689 0.00 0.00 C+0 HETATM 6 C UNK 0 -14.870 4.413 -1.924 0.00 0.00 C+0 HETATM 7 C UNK 0 -14.349 4.227 -0.552 0.00 0.00 C+0 HETATM 8 C UNK 0 -13.146 3.395 -0.350 0.00 0.00 C+0 HETATM 9 O UNK 0 -12.006 3.835 -1.046 0.00 0.00 O+0 HETATM 10 C UNK 0 -13.312 1.923 -0.280 0.00 0.00 C+0 HETATM 11 C UNK 0 -14.225 1.509 0.883 0.00 0.00 C+0 HETATM 12 C UNK 0 -11.985 1.229 -0.094 0.00 0.00 C+0 HETATM 13 O UNK 0 -11.706 0.997 1.120 0.00 0.00 O+0 HETATM 14 N UNK 0 -11.166 0.894 -1.190 0.00 0.00 N+0 HETATM 15 C UNK 0 -11.603 1.115 -2.583 0.00 0.00 C+0 HETATM 16 C UNK 0 -10.354 1.488 -3.319 0.00 0.00 C+0 HETATM 17 C UNK 0 -9.234 1.017 -2.491 0.00 0.00 C+0 HETATM 18 C UNK 0 -9.872 0.320 -1.284 0.00 0.00 C+0 HETATM 19 C UNK 0 -8.969 0.485 -0.117 0.00 0.00 C+0 HETATM 20 O UNK 0 -9.249 1.188 0.848 0.00 0.00 O+0 HETATM 21 N UNK 0 -7.721 -0.248 -0.196 0.00 0.00 N+0 HETATM 22 C UNK 0 -6.752 -0.177 0.850 0.00 0.00 C+0 HETATM 23 C UNK 0 -6.253 -1.397 1.480 0.00 0.00 C+0 HETATM 24 C UNK 0 -7.266 -2.322 2.161 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.319 -3.420 2.776 0.00 0.00 C+0 HETATM 26 C UNK 0 -8.111 -3.030 1.190 0.00 0.00 C+0 HETATM 27 C UNK 0 -9.150 -3.981 1.562 0.00 0.00 C+0 HETATM 28 O UNK 0 -9.704 -4.458 0.314 0.00 0.00 O+0 HETATM 29 C UNK 0 -10.310 -3.623 2.376 0.00 0.00 C+0 HETATM 30 C UNK 0 -10.123 -3.173 3.751 0.00 0.00 C+0 HETATM 31 O UNK 0 -9.110 -3.329 4.364 0.00 0.00 O+0 HETATM 32 C UNK 0 -11.285 -2.478 4.406 0.00 0.00 C+0 HETATM 33 C UNK 0 -10.867 -2.085 5.801 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.557 0.513 0.229 0.00 0.00 C+0 HETATM 35 O UNK 0 -5.629 0.986 -0.957 0.00 0.00 O+0 HETATM 36 N UNK 0 -4.329 0.654 0.923 0.00 0.00 N+0 HETATM 37 C UNK 0 -3.193 1.326 0.272 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.433 2.115 1.275 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.283 0.264 -0.292 0.00 0.00 C+0 HETATM 40 O UNK 0 -2.610 -0.932 -0.066 0.00 0.00 O+0 HETATM 41 N UNK 0 -1.133 0.574 -1.037 0.00 0.00 N+0 HETATM 42 C UNK 0 -0.245 -0.379 -1.613 0.00 0.00 C+0 HETATM 43 C UNK 0 0.838 0.383 -2.410 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.969 -1.241 -2.620 0.00 0.00 C+0 HETATM 45 C UNK 0 0.535 -1.194 -0.638 0.00 0.00 C+0 HETATM 46 O UNK 0 0.471 -0.975 0.566 0.00 0.00 O+0 HETATM 47 N UNK 0 1.340 -2.215 -1.171 0.00 0.00 N+0 HETATM 48 C UNK 0 2.201 -3.110 -0.418 0.00 0.00 C+0 HETATM 49 C UNK 0 1.417 -3.853 0.635 0.00 0.00 C+0 HETATM 50 C UNK 0 2.731 -4.204 -1.366 0.00 0.00 C+0 HETATM 51 C UNK 0 3.353 -2.411 0.119 0.00 0.00 C+0 HETATM 52 O UNK 0 3.380 -1.138 0.017 0.00 0.00 O+0 HETATM 53 N UNK 0 4.458 -3.063 0.744 0.00 0.00 N+0 HETATM 54 C UNK 0 5.579 -2.258 1.226 0.00 0.00 C+0 HETATM 55 C UNK 0 6.315 -1.778 0.005 0.00 0.00 C+0 HETATM 56 O UNK 0 5.996 -2.243 -1.121 0.00 0.00 O+0 HETATM 57 N UNK 0 7.367 -0.803 0.030 0.00 0.00 N+0 HETATM 58 C UNK 0 7.969 -0.410 -1.216 0.00 0.00 C+0 HETATM 59 C UNK 0 7.005 0.683 -1.766 0.00 0.00 C+0 HETATM 60 C UNK 0 9.300 0.189 -1.048 0.00 0.00 C+0 HETATM 61 O UNK 0 9.827 0.280 0.075 0.00 0.00 O+0 HETATM 62 N UNK 0 9.929 0.655 -2.236 0.00 0.00 N+0 HETATM 63 C UNK 0 11.188 1.271 -2.297 0.00 0.00 C+0 HETATM 64 C UNK 0 11.472 1.662 -3.754 0.00 0.00 C+0 HETATM 65 C UNK 0 11.129 2.581 -1.526 0.00 0.00 C+0 HETATM 66 C UNK 0 12.297 0.439 -1.800 0.00 0.00 C+0 HETATM 67 O UNK 0 12.175 -0.283 -0.813 0.00 0.00 O+0 HETATM 68 N UNK 0 13.559 0.468 -2.483 0.00 0.00 N+0 HETATM 69 C UNK 0 14.694 -0.281 -2.067 0.00 0.00 C+0 HETATM 70 C UNK 0 15.813 -0.078 -3.098 0.00 0.00 C+0 HETATM 71 C UNK 0 14.479 -1.749 -1.892 0.00 0.00 C+0 HETATM 72 C UNK 0 15.179 0.311 -0.763 0.00 0.00 C+0 HETATM 73 O UNK 0 14.487 1.261 -0.279 0.00 0.00 O+0 HETATM 74 N UNK 0 16.332 -0.133 -0.097 0.00 0.00 N+0 HETATM 75 C UNK 0 16.725 0.533 1.157 0.00 0.00 C+0 HETATM 76 C UNK 0 17.047 -0.543 2.137 0.00 0.00 C+0 HETATM 77 C UNK 0 17.900 1.430 0.849 0.00 0.00 C+0 HETATM 78 N UNK 0 18.395 2.171 1.917 0.00 0.00 N+0 HETATM 79 C UNK 0 19.081 1.565 2.985 0.00 0.00 C+0 HETATM 80 C UNK 0 17.718 3.397 2.213 0.00 0.00 C+0 HETATM 81 C UNK 0 17.894 4.438 1.129 0.00 0.00 C+0 HETATM 82 O UNK 0 19.246 4.712 0.984 0.00 0.00 O+0 HETATM 83 C UNK 0 6.420 -2.829 2.276 0.00 0.00 C+0 HETATM 84 C UNK 0 5.575 -3.145 3.500 0.00 0.00 C+0 HETATM 85 C UNK 0 7.342 -3.935 1.954 0.00 0.00 C+0 HETATM 86 C UNK 0 6.752 -5.202 1.430 0.00 0.00 C+0 HETATM 87 H UNK 0 -20.067 3.833 -0.373 0.00 0.00 H+0 HETATM 88 H UNK 0 -19.484 5.583 -0.591 0.00 0.00 H+0 HETATM 89 H UNK 0 -19.770 4.476 -2.006 0.00 0.00 H+0 HETATM 90 H UNK 0 -17.838 3.632 0.106 0.00 0.00 H+0 HETATM 91 H UNK 0 -17.309 4.925 -0.965 0.00 0.00 H+0 HETATM 92 H UNK 0 -18.212 3.414 -2.980 0.00 0.00 H+0 HETATM 93 H UNK 0 -18.577 2.231 -1.731 0.00 0.00 H+0 HETATM 94 H UNK 0 -16.160 1.764 -1.337 0.00 0.00 H+0 HETATM 95 H UNK 0 -16.628 1.631 -3.021 0.00 0.00 H+0 HETATM 96 H UNK 0 -15.772 3.734 -3.677 0.00 0.00 H+0 HETATM 97 H UNK 0 -14.561 2.610 -3.115 0.00 0.00 H+0 HETATM 98 H UNK 0 -15.476 5.329 -2.087 0.00 0.00 H+0 HETATM 99 H UNK 0 -13.895 4.729 -2.518 0.00 0.00 H+0 HETATM 100 H UNK 0 -14.069 5.275 -0.187 0.00 0.00 H+0 HETATM 101 H UNK 0 -15.124 3.887 0.176 0.00 0.00 H+0 HETATM 102 H UNK 0 -12.823 3.666 0.752 0.00 0.00 H+0 HETATM 103 H UNK 0 -11.567 4.605 -0.610 0.00 0.00 H+0 HETATM 104 H UNK 0 -13.789 1.539 -1.182 0.00 0.00 H+0 HETATM 105 H UNK 0 -15.215 1.991 0.832 0.00 0.00 H+0 HETATM 106 H UNK 0 -13.732 1.956 1.796 0.00 0.00 H+0 HETATM 107 H UNK 0 -14.299 0.423 0.983 0.00 0.00 H+0 HETATM 108 H UNK 0 -11.987 0.101 -2.902 0.00 0.00 H+0 HETATM 109 H UNK 0 -12.428 1.804 -2.682 0.00 0.00 H+0 HETATM 110 H UNK 0 -10.357 0.879 -4.271 0.00 0.00 H+0 HETATM 111 H UNK 0 -10.313 2.577 -3.565 0.00 0.00 H+0 HETATM 112 H UNK 0 -8.714 1.907 -2.059 0.00 0.00 H+0 HETATM 113 H UNK 0 -8.516 0.338 -3.001 0.00 0.00 H+0 HETATM 114 H UNK 0 -9.957 -0.786 -1.514 0.00 0.00 H+0 HETATM 115 H UNK 0 -7.543 -0.815 -1.047 0.00 0.00 H+0 HETATM 116 H UNK 0 -7.121 0.580 1.609 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.738 -2.032 0.730 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.459 -1.117 2.216 0.00 0.00 H+0 HETATM 119 H UNK 0 -7.671 -1.775 2.973 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.805 -3.003 3.645 0.00 0.00 H+0 HETATM 121 H UNK 0 -6.932 -4.283 3.027 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.552 -3.634 1.988 0.00 0.00 H+0 HETATM 123 H UNK 0 -7.389 -3.611 0.501 0.00 0.00 H+0 HETATM 124 H UNK 0 -8.532 -2.281 0.444 0.00 0.00 H+0 HETATM 125 H UNK 0 -8.722 -4.946 1.989 0.00 0.00 H+0 HETATM 126 H UNK 0 -9.911 -3.695 -0.267 0.00 0.00 H+0 HETATM 127 H UNK 0 -11.044 -2.958 1.818 0.00 0.00 H+0 HETATM 128 H UNK 0 -10.939 -4.580 2.466 0.00 0.00 H+0 HETATM 129 H UNK 0 -11.548 -1.575 3.794 0.00 0.00 H+0 HETATM 130 H UNK 0 -12.191 -3.129 4.408 0.00 0.00 H+0 HETATM 131 H UNK 0 -11.768 -1.820 6.398 0.00 0.00 H+0 HETATM 132 H UNK 0 -10.155 -1.238 5.761 0.00 0.00 H+0 HETATM 133 H UNK 0 -10.369 -2.942 6.301 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.130 0.322 1.882 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.565 1.957 -0.571 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.331 1.902 1.290 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.761 1.914 2.330 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.493 3.215 1.053 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.922 1.607 -1.171 0.00 0.00 H+0 HETATM 140 H UNK 0 1.763 0.430 -1.824 0.00 0.00 H+0 HETATM 141 H UNK 0 0.502 1.448 -2.538 0.00 0.00 H+0 HETATM 142 H UNK 0 1.023 -0.131 -3.357 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.336 -1.496 -3.477 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.900 -0.692 -2.933 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.323 -2.148 -2.085 0.00 0.00 H+0 HETATM 146 H UNK 0 1.347 -2.377 -2.223 0.00 0.00 H+0 HETATM 147 H UNK 0 1.287 -3.270 1.556 0.00 0.00 H+0 HETATM 148 H UNK 0 1.846 -4.867 0.811 0.00 0.00 H+0 HETATM 149 H UNK 0 0.408 -4.046 0.196 0.00 0.00 H+0 HETATM 150 H UNK 0 1.983 -5.012 -1.445 0.00 0.00 H+0 HETATM 151 H UNK 0 3.667 -4.584 -0.911 0.00 0.00 H+0 HETATM 152 H UNK 0 2.996 -3.771 -2.339 0.00 0.00 H+0 HETATM 153 H UNK 0 4.462 -4.068 0.868 0.00 0.00 H+0 HETATM 154 H UNK 0 5.096 -1.298 1.591 0.00 0.00 H+0 HETATM 155 H UNK 0 7.696 -0.383 0.923 0.00 0.00 H+0 HETATM 156 H UNK 0 7.910 -1.185 -1.997 0.00 0.00 H+0 HETATM 157 H UNK 0 6.002 0.221 -1.744 0.00 0.00 H+0 HETATM 158 H UNK 0 7.008 1.565 -1.128 0.00 0.00 H+0 HETATM 159 H UNK 0 7.279 0.940 -2.803 0.00 0.00 H+0 HETATM 160 H UNK 0 9.406 0.530 -3.168 0.00 0.00 H+0 HETATM 161 H UNK 0 11.836 0.741 -4.238 0.00 0.00 H+0 HETATM 162 H UNK 0 10.466 1.899 -4.195 0.00 0.00 H+0 HETATM 163 H UNK 0 12.155 2.511 -3.784 0.00 0.00 H+0 HETATM 164 H UNK 0 10.193 2.615 -0.937 0.00 0.00 H+0 HETATM 165 H UNK 0 12.034 2.640 -0.855 0.00 0.00 H+0 HETATM 166 H UNK 0 11.194 3.442 -2.192 0.00 0.00 H+0 HETATM 167 H UNK 0 13.641 1.082 -3.339 0.00 0.00 H+0 HETATM 168 H UNK 0 15.312 0.048 -4.071 0.00 0.00 H+0 HETATM 169 H UNK 0 16.305 0.877 -2.826 0.00 0.00 H+0 HETATM 170 H UNK 0 16.486 -0.954 -3.043 0.00 0.00 H+0 HETATM 171 H UNK 0 14.037 -2.020 -0.914 0.00 0.00 H+0 HETATM 172 H UNK 0 15.458 -2.252 -2.051 0.00 0.00 H+0 HETATM 173 H UNK 0 13.763 -2.074 -2.678 0.00 0.00 H+0 HETATM 174 H UNK 0 16.918 -0.905 -0.443 0.00 0.00 H+0 HETATM 175 H UNK 0 15.896 1.142 1.504 0.00 0.00 H+0 HETATM 176 H UNK 0 17.173 -0.218 3.185 0.00 0.00 H+0 HETATM 177 H UNK 0 16.212 -1.314 2.169 0.00 0.00 H+0 HETATM 178 H UNK 0 17.963 -1.129 1.845 0.00 0.00 H+0 HETATM 179 H UNK 0 18.734 0.776 0.435 0.00 0.00 H+0 HETATM 180 H UNK 0 17.629 2.088 -0.027 0.00 0.00 H+0 HETATM 181 H UNK 0 19.372 0.533 2.713 0.00 0.00 H+0 HETATM 182 H UNK 0 20.058 2.078 3.229 0.00 0.00 H+0 HETATM 183 H UNK 0 18.486 1.572 3.930 0.00 0.00 H+0 HETATM 184 H UNK 0 18.061 3.781 3.179 0.00 0.00 H+0 HETATM 185 H UNK 0 16.626 3.191 2.331 0.00 0.00 H+0 HETATM 186 H UNK 0 17.416 5.373 1.457 0.00 0.00 H+0 HETATM 187 H UNK 0 17.416 4.137 0.179 0.00 0.00 H+0 HETATM 188 H UNK 0 19.512 4.481 0.039 0.00 0.00 H+0 HETATM 189 H UNK 0 7.084 -1.969 2.642 0.00 0.00 H+0 HETATM 190 H UNK 0 6.236 -3.679 4.220 0.00 0.00 H+0 HETATM 191 H UNK 0 4.711 -3.792 3.270 0.00 0.00 H+0 HETATM 192 H UNK 0 5.266 -2.214 4.007 0.00 0.00 H+0 HETATM 193 H UNK 0 7.879 -4.218 2.911 0.00 0.00 H+0 HETATM 194 H UNK 0 8.176 -3.640 1.274 0.00 0.00 H+0 HETATM 195 H UNK 0 6.497 -5.057 0.356 0.00 0.00 H+0 HETATM 196 H UNK 0 7.543 -6.022 1.388 0.00 0.00 H+0 HETATM 197 H UNK 0 5.872 -5.574 1.953 0.00 0.00 H+0 CONECT 1 2 87 88 89 CONECT 2 1 3 90 91 CONECT 3 2 4 92 93 CONECT 4 3 5 94 95 CONECT 5 4 6 96 97 CONECT 6 5 7 98 99 CONECT 7 6 8 100 101 CONECT 8 7 9 10 102 CONECT 9 8 103 CONECT 10 8 11 12 104 CONECT 11 10 105 106 107 CONECT 12 10 13 14 CONECT 13 12 CONECT 14 12 15 18 CONECT 15 14 16 108 109 CONECT 16 15 17 110 111 CONECT 17 16 18 112 113 CONECT 18 17 19 14 114 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 115 CONECT 22 21 23 34 116 CONECT 23 22 24 117 118 CONECT 24 23 25 26 119 CONECT 25 24 120 121 122 CONECT 26 24 27 123 124 CONECT 27 26 28 29 125 CONECT 28 27 126 CONECT 29 27 30 127 128 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 129 130 CONECT 33 32 131 132 133 CONECT 34 22 35 36 CONECT 35 34 CONECT 36 34 37 134 CONECT 37 36 38 39 135 CONECT 38 37 136 137 138 CONECT 39 37 40 41 CONECT 40 39 CONECT 41 39 42 139 CONECT 42 41 43 44 45 CONECT 43 42 140 141 142 CONECT 44 42 143 144 145 CONECT 45 42 46 47 CONECT 46 45 CONECT 47 45 48 146 CONECT 48 47 49 50 51 CONECT 49 48 147 148 149 CONECT 50 48 150 151 152 CONECT 51 48 52 53 CONECT 52 51 CONECT 53 51 54 153 CONECT 54 53 55 83 154 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 155 CONECT 58 57 59 60 156 CONECT 59 58 157 158 159 CONECT 60 58 61 62 CONECT 61 60 CONECT 62 60 63 160 CONECT 63 62 64 65 66 CONECT 64 63 161 162 163 CONECT 65 63 164 165 166 CONECT 66 63 67 68 CONECT 67 66 CONECT 68 66 69 167 CONECT 69 68 70 71 72 CONECT 70 69 168 169 170 CONECT 71 69 171 172 173 CONECT 72 69 73 74 CONECT 73 72 CONECT 74 72 75 174 CONECT 75 74 76 77 175 CONECT 76 75 176 177 178 CONECT 77 75 78 179 180 CONECT 78 77 79 80 CONECT 79 78 181 182 183 CONECT 80 78 81 184 185 CONECT 81 80 82 186 187 CONECT 82 81 188 CONECT 83 54 84 85 189 CONECT 84 83 190 191 192 CONECT 85 83 86 193 194 CONECT 86 85 195 196 197 CONECT 87 1 CONECT 88 1 CONECT 89 1 CONECT 90 2 CONECT 91 2 CONECT 92 3 CONECT 93 3 CONECT 94 4 CONECT 95 4 CONECT 96 5 CONECT 97 5 CONECT 98 6 CONECT 99 6 CONECT 100 7 CONECT 101 7 CONECT 102 8 CONECT 103 9 CONECT 104 10 CONECT 105 11 CONECT 106 11 CONECT 107 11 CONECT 108 15 CONECT 109 15 CONECT 110 16 CONECT 111 16 CONECT 112 17 CONECT 113 17 CONECT 114 18 CONECT 115 21 CONECT 116 22 CONECT 117 23 CONECT 118 23 CONECT 119 24 CONECT 120 25 CONECT 121 25 CONECT 122 25 CONECT 123 26 CONECT 124 26 CONECT 125 27 CONECT 126 28 CONECT 127 29 CONECT 128 29 CONECT 129 32 CONECT 130 32 CONECT 131 33 CONECT 132 33 CONECT 133 33 CONECT 134 36 CONECT 135 37 CONECT 136 38 CONECT 137 38 CONECT 138 38 CONECT 139 41 CONECT 140 43 CONECT 141 43 CONECT 142 43 CONECT 143 44 CONECT 144 44 CONECT 145 44 CONECT 146 47 CONECT 147 49 CONECT 148 49 CONECT 149 49 CONECT 150 50 CONECT 151 50 CONECT 152 50 CONECT 153 53 CONECT 154 54 CONECT 155 57 CONECT 156 58 CONECT 157 59 CONECT 158 59 CONECT 159 59 CONECT 160 62 CONECT 161 64 CONECT 162 64 CONECT 163 64 CONECT 164 65 CONECT 165 65 CONECT 166 65 CONECT 167 68 CONECT 168 70 CONECT 169 70 CONECT 170 70 CONECT 171 71 CONECT 172 71 CONECT 173 71 CONECT 174 74 CONECT 175 75 CONECT 176 76 CONECT 177 76 CONECT 178 76 CONECT 179 77 CONECT 180 77 CONECT 181 79 CONECT 182 79 CONECT 183 79 CONECT 184 80 CONECT 185 80 CONECT 186 81 CONECT 187 81 CONECT 188 82 CONECT 189 83 CONECT 190 84 CONECT 191 84 CONECT 192 84 CONECT 193 85 CONECT 194 85 CONECT 195 86 CONECT 196 86 CONECT 197 86 MASTER 0 0 0 0 0 0 0 0 197 0 394 0 END SMILES for NP0003120 (Trichopolyn V)[H]OC([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C(=O)C([H])([H])C([H])([H])[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])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0003120 (Trichopolyn V)InChI=1S/C61H111N11O14/c1-19-22-23-24-25-28-46(76)39(7)53(82)72-29-26-27-45(72)51(80)65-44(33-36(4)32-43(75)34-42(74)21-3)50(79)63-40(8)48(77)67-61(16,17)57(86)70-59(12,13)55(84)66-47(37(5)20-2)52(81)64-41(9)49(78)68-60(14,15)56(85)69-58(10,11)54(83)62-38(6)35-71(18)30-31-73/h36-41,43-47,73,75-76H,19-35H2,1-18H3,(H,62,83)(H,63,79)(H,64,81)(H,65,80)(H,66,84)(H,67,77)(H,68,78)(H,69,85)(H,70,86)/t36-,37+,38+,39+,40+,41+,43+,44+,45+,46+,47+/m1/s1 3D Structure for NP0003120 (Trichopolyn V) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C61H111N11O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1222.6220 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1221.83120 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,4S,6S)-6-hydroxy-2-{[(2S)-1-[(2S,3S)-3-hydroxy-2-methyldecanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-({1-[(1-{[(1S,2S)-1-{[(1S)-1-({1-[(1-{[(2S)-1-[(2-hydroxyethyl)(methyl)amino]propan-2-yl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)ethyl]-4-methyl-8-oxodecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,4S,6S)-6-hydroxy-2-{[(2S)-1-[(2S,3S)-3-hydroxy-2-methyldecanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-({1-[(1-{[(1S,2S)-1-{[(1S)-1-({1-[(1-{[(2S)-1-[(2-hydroxyethyl)(methyl)amino]propan-2-yl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)ethyl]-4-methyl-8-oxodecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCC[C@H](O)[C@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C[C@H](C)C[C@H](O)CC(=O)CC)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](C)CN(C)CCO | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C61H111N11O14/c1-19-22-23-24-25-28-46(76)39(7)53(82)72-29-26-27-45(72)51(80)65-44(33-36(4)32-43(75)34-42(74)21-3)50(79)63-40(8)48(77)67-61(16,17)57(86)70-59(12,13)55(84)66-47(37(5)20-2)52(81)64-41(9)49(78)68-60(14,15)56(85)69-58(10,11)54(83)62-38(6)35-71(18)30-31-73/h36-41,43-47,73,75-76H,19-35H2,1-18H3,(H,62,83)(H,63,79)(H,64,81)(H,65,80)(H,66,84)(H,67,77)(H,68,78)(H,69,85)(H,70,86)/t36-,37+,38+,39+,40+,41+,43+,44+,45+,46+,47+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QLAWOJAFWMSGPF-KOUXOMDGSA-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 | NPA010583 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 34216126 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 15518198 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
