Showing NP-Card for Trichovirin II 5 (NP0001788)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-10-21 16:37:41 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:17 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0001788 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trichovirin II 5 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trichovirin II 5 is found in Trichoderma and Trichoderma viride. Based on a literature review very few articles have been published on 2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-2-methylpropylidene}amino)ethylidene]amino}propylidene)amino]-4-methylpentylidene}amino)-2-methylpropylidene]amino}-N-(1-{[1-({1-[({[1-({1-[2-({1-[(1-{[1-({1-[(1-hydroxy-4-methylpentan-2-yl)-C-hydroxycarbonimidoyl]-3-(C-hydroxycarbonimidoyl)propyl}-C-hydroxycarbonimidoyl)-1-methylethyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}-C-hydroxycarbonimidoyl)-1-methylpropyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}-1-methylpropyl)pentanediimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0001788 (Trichovirin II 5)
Mrv1652307012117053D
264264 0 0 0 0 999 V2000
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M END
3D MOL for NP0001788 (Trichovirin II 5)
RDKit 3D
264264 0 0 0 0 0 0 0 0999 V2000
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1.9570 3.0278 -3.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6794 3.8464 -4.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0058 9.7683 -2.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8599 8.2962 -2.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8095 6.7903 0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4689 9.8383 4.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7317 10.6565 5.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1744 9.8970 6.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7155 9.2335 6.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6568 9.6430 3.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3296 9.0195 4.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8697 7.8206 3.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0227 6.9204 5.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8313 5.7416 7.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2686 6.3820 8.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8656 4.6190 8.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8945 5.3217 6.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9742 4.1797 7.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2241 3.7591 6.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6264 2.6989 6.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9708 1.4854 4.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5429 2.4165 2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7074 4.0526 2.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3033 3.2079 3.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8083 3.3184 1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5236 0.3179 1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9802 1.2730 3.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
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109110 1 0
110111 1 0
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121259 1 0
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122262 1 0
122263 1 0
122264 1 0
M END
3D SDF for NP0001788 (Trichovirin II 5)
Mrv1652307012117053D
264264 0 0 0 0 999 V2000
0.0097 1.3254 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4807 1.2435 -0.2701 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0626 1.3938 -1.6310 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5728 0.3097 -2.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4992 1.2536 -1.5235 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0614 0.0278 -1.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2942 -0.9565 -0.8645 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5203 -0.2463 -0.9937 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7577 -1.6211 -0.5941 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2862 -2.1668 0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6597 -1.4174 1.4117 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5409 -3.6171 0.9576 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8380 -4.3803 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0036 -3.8750 0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9540 -3.9474 2.2521 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6004 -3.7881 2.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9133 -3.3107 1.5207 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8435 -4.0736 3.7432 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4524 -3.6090 3.5575 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4515 -4.3865 2.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7585 -5.5601 2.5807 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9305 -3.8779 2.7357 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8567 -4.4434 3.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9168 -2.3900 2.6749 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0257 -1.9793 1.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3005 -4.3497 1.3907 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4490 -3.9710 0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2990 -3.1928 1.1284 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6313 -4.5391 -0.6851 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6952 -5.5859 -0.7112 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0341 -5.0504 -0.2787 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0475 -6.1549 -0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4001 -5.9146 -0.0034 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.0205 -3.0574 -2.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8747 -3.6319 -2.4986 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1899 -1.9891 -3.5504 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2971 -2.2877 -4.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5033 -0.6574 -2.8974 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9461 -1.8923 -4.3479 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5383 -3.0011 -5.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3042 -4.0468 -5.0229 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9126 -0.3521 -6.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9706 -0.1315 -8.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5458 -7.9626 -4.3768 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9942 -9.2202 -3.0593 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1999 -9.5703 -2.3036 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3425 -10.1481 -2.8931 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3433 -10.3744 -4.1257 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5285 -10.4838 -2.0941 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8791 -9.3723 -1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1983 -11.7078 -1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6453 -10.7884 -2.9534 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6283 -11.8417 -3.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8552 -12.0580 -4.7369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6814 -12.6172 -4.0646 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4048 -3.6283 5.0368 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7292 -4.1923 5.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4440 -3.9645 6.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6870 2.7186 -2.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5748 3.5896 -2.3062 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3536 3.0040 -2.6157 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1243 4.2168 -3.1957 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7410 4.4441 -4.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5746 3.9641 -3.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1632 5.3687 -2.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2487 5.1528 -1.1170 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6396 6.6342 -2.6609 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1172 6.9161 -4.0770 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2544 8.1079 -4.3864 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.8496 7.8983 -2.1432 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8240 8.3789 -0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8341 9.7073 -0.7610 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7970 7.8157 0.4533 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7778 8.6688 1.6725 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5103 8.4603 2.3868 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7605 8.8077 1.6692 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.9087 8.3561 2.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7070 7.4574 2.2602 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1030 9.0764 3.7706 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2368 8.7556 4.6457 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2422 9.7222 5.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5577 8.7973 3.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0069 7.4072 5.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7679 7.0873 5.3244 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0533 6.5975 5.7719 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7538 5.2903 6.3363 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8733 5.5029 7.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0165 4.6265 6.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9884 4.5313 5.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8072 5.1321 4.2068 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4881 3.2357 5.5005 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7295 2.5985 4.4299 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1279 3.0764 3.0810 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5533 2.8298 2.6976 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8698 1.3819 2.5977 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2121 0.9625 2.4395 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9666 0.5398 2.6497 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2823 2.8272 4.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1196 2.5128 5.9123 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0535 4.7034 5.2604 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.7500 4.7079 1.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8019 5.2233 4.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2451 0.9602 0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4209 2.3418 -0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4368 0.5820 -0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7386 0.2364 0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0108 1.9603 0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8513 0.7607 -3.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1665 -0.5694 -2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1508 2.0575 -1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0494 0.4972 -0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6866 -5.5530 3.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9146 -4.3379 3.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7127 -4.0032 4.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5682 -1.9367 3.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4047 -6.3377 0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.7841 -5.8087 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0718 -5.8313 -0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9430 -3.0422 -1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9939 -1.8688 -5.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4720 -3.3834 -4.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2606 -1.8248 -4.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5965 -0.4467 -2.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0799 0.1536 -3.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1519 -0.6070 -1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4267 -1.0157 -4.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5881 -3.0170 -5.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7480 -2.5089 -7.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0287 -2.5679 -7.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2228 -0.4031 -6.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6095 0.6008 -5.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1337 -1.0895 -5.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8177 -0.1113 -6.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3064 -0.6446 -8.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9985 -0.2024 -8.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6868 0.9416 -8.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1521 -4.6848 -7.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1461 -7.1825 -6.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7934 -8.0116 -7.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0432 -6.1957 -7.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1372 -7.2214 -6.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6783 -8.0274 -4.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6551 -8.6290 -2.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4576 -10.1206 -3.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2182 -9.3859 -1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9422 -9.5279 -0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8354 -8.3804 -1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1997 -9.4179 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1236 -12.3207 -1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4011 -12.2934 -1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9119 -11.4108 -0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5048 -10.1856 -2.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5365 -12.7353 -4.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3903 -11.0749 -4.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5583 -12.4619 -5.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5028 -2.5117 5.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8275 -4.2927 6.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5932 -3.5168 5.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9552 -5.1875 5.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7862 -3.3669 7.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4120 -5.0430 6.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4567 -3.5263 5.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3855 2.2321 -2.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1618 4.1408 -5.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2130 5.4297 -4.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6252 3.7274 -4.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9570 3.0278 -3.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2475 4.7561 -3.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6794 3.8464 -4.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0247 6.0907 -4.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1612 7.2613 -3.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8999 8.8991 -4.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6086 7.8594 -5.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1519 8.3237 -2.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0058 9.7683 -2.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8599 8.2962 -2.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8095 6.7903 0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8590 9.7191 1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6038 7.3955 2.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5430 9.0427 3.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7647 9.9160 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9631 8.7895 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1666 7.8533 0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4980 7.1569 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1252 7.3939 2.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7798 9.1039 2.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5197 8.7092 3.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4689 9.8383 4.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7317 10.6565 5.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1744 9.8970 6.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7155 9.2335 6.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6568 9.6430 3.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3296 9.0195 4.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8697 7.8206 3.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0227 6.9204 5.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8313 5.7416 7.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2686 6.3820 8.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8656 4.6190 8.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8945 5.3217 6.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9742 4.1797 7.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2241 3.7591 6.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6264 2.6989 6.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9708 1.4854 4.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5429 2.4165 2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7074 4.0526 2.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3033 3.2079 3.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8083 3.3184 1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5236 0.3179 1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9802 1.2730 3.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3185 3.6548 2.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4474 2.7224 4.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4146 4.3443 6.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0334 4.8257 5.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9389 6.6580 5.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3641 5.0897 2.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5600 3.4067 2.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7781 3.2533 3.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8262 5.8233 1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0054 4.4425 0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7471 4.2934 1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7532 5.6361 3.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1831 6.1094 4.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2129 4.7806 5.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
12 10 1 6 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
15 16 1 0 0 0 0
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35 36 1 0 0 0 0
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38 39 1 0 0 0 0
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38 41 1 0 0 0 0
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46 48 1 0 0 0 0
44 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
52 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
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58 59 1 0 0 0 0
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61 59 1 6 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
61 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 2 0 0 0 0
18 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
3 71 1 6 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
74 77 1 1 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
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84 85 2 0 0 0 0
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87 92 1 0 0 0 0
92 93 2 0 0 0 0
92 94 1 0 0 0 0
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95 96 1 0 0 0 0
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95 98 1 1 0 0 0
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100101 1 0 0 0 0
101102 1 0 0 0 0
101103 1 0 0 0 0
101104 1 6 0 0 0
104105 2 0 0 0 0
104106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
110112 2 0 0 0 0
107113 1 0 0 0 0
113114 2 0 0 0 0
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115116 1 0 0 0 0
116117 1 0 0 0 0
117118 1 0 0 0 0
116119 1 0 0 0 0
119120 1 0 0 0 0
120121 1 0 0 0 0
120122 1 0 0 0 0
83 79 1 0 0 0 0
1123 1 0 0 0 0
1124 1 0 0 0 0
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2127 1 0 0 0 0
4128 1 0 0 0 0
4129 1 0 0 0 0
4130 1 0 0 0 0
5131 1 0 0 0 0
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8133 1 0 0 0 0
9134 1 0 0 0 0
13135 1 0 0 0 0
13136 1 0 0 0 0
13137 1 0 0 0 0
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14140 1 0 0 0 0
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18142 1 1 0 0 0
19143 1 0 0 0 0
23144 1 0 0 0 0
23145 1 0 0 0 0
23146 1 0 0 0 0
24147 1 0 0 0 0
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25150 1 0 0 0 0
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26152 1 0 0 0 0
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30154 1 0 0 0 0
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31156 1 0 0 0 0
31157 1 0 0 0 0
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33159 1 0 0 0 0
35160 1 0 0 0 0
39161 1 0 0 0 0
39162 1 0 0 0 0
39163 1 0 0 0 0
40164 1 0 0 0 0
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41167 1 0 0 0 0
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45170 1 0 0 0 0
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47173 1 0 0 0 0
47174 1 0 0 0 0
48175 1 0 0 0 0
48176 1 0 0 0 0
48177 1 0 0 0 0
49178 1 0 0 0 0
52179 1 6 0 0 0
53180 1 0 0 0 0
53181 1 0 0 0 0
53182 1 0 0 0 0
54183 1 0 0 0 0
57184 1 0 0 0 0
57185 1 0 0 0 0
58186 1 0 0 0 0
62187 1 0 0 0 0
62188 1 0 0 0 0
62189 1 0 0 0 0
63190 1 0 0 0 0
63191 1 0 0 0 0
63192 1 0 0 0 0
64193 1 0 0 0 0
66194 1 0 0 0 0
66195 1 0 0 0 0
66196 1 0 0 0 0
68197 1 6 0 0 0
69198 1 0 0 0 0
69199 1 0 0 0 0
69200 1 0 0 0 0
70201 1 0 0 0 0
70202 1 0 0 0 0
70203 1 0 0 0 0
73204 1 0 0 0 0
75205 1 0 0 0 0
75206 1 0 0 0 0
75207 1 0 0 0 0
76208 1 0 0 0 0
76209 1 0 0 0 0
76210 1 0 0 0 0
80211 1 0 0 0 0
80212 1 0 0 0 0
81213 1 0 0 0 0
81214 1 0 0 0 0
82215 1 0 0 0 0
82216 1 0 0 0 0
83217 1 6 0 0 0
86218 1 0 0 0 0
87219 1 6 0 0 0
88220 1 0 0 0 0
88221 1 0 0 0 0
89222 1 6 0 0 0
90223 1 0 0 0 0
90224 1 0 0 0 0
90225 1 0 0 0 0
91226 1 0 0 0 0
91227 1 0 0 0 0
91228 1 0 0 0 0
94229 1 0 0 0 0
96230 1 0 0 0 0
96231 1 0 0 0 0
96232 1 0 0 0 0
97233 1 0 0 0 0
97234 1 0 0 0 0
97235 1 0 0 0 0
100236 1 0 0 0 0
102237 1 0 0 0 0
102238 1 0 0 0 0
102239 1 0 0 0 0
103240 1 0 0 0 0
103241 1 0 0 0 0
103242 1 0 0 0 0
106243 1 0 0 0 0
107244 1 6 0 0 0
108245 1 0 0 0 0
108246 1 0 0 0 0
109247 1 0 0 0 0
109248 1 0 0 0 0
111249 1 0 0 0 0
111250 1 0 0 0 0
115251 1 0 0 0 0
116252 1 1 0 0 0
117253 1 0 0 0 0
117254 1 0 0 0 0
118255 1 0 0 0 0
119256 1 0 0 0 0
119257 1 0 0 0 0
120258 1 1 0 0 0
121259 1 0 0 0 0
121260 1 0 0 0 0
121261 1 0 0 0 0
122262 1 0 0 0 0
122263 1 0 0 0 0
122264 1 0 0 0 0
M END
> <DATABASE_ID>
NP0001788
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[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@@]1([H])N(C(=O)C(N([H])C(=O)[C@@](N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@](N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([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])([H])C([H])([H])[H])(C([H])([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])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C81H142N20O21/c1-27-80(25,98-61(110)50(32-34-55(83)105)91-68(117)76(17,18)95-62(111)51(37-43(5)6)88-59(108)46(11)86-56(106)39-84-66(115)74(13,14)93-47(12)103)71(120)92-58(45(9)10)65(114)97-75(15,16)67(116)85-40-57(107)94-81(26,28-2)72(121)100-79(23,24)73(122)101-35-29-30-53(101)64(113)89-52(38-44(7)8)63(112)96-78(21,22)70(119)99-77(19,20)69(118)90-49(31-33-54(82)104)60(109)87-48(41-102)36-42(3)4/h42-46,48-53,58,102H,27-41H2,1-26H3,(H2,82,104)(H2,83,105)(H,84,115)(H,85,116)(H,86,106)(H,87,109)(H,88,108)(H,89,113)(H,90,118)(H,91,117)(H,92,120)(H,93,103)(H,94,107)(H,95,111)(H,96,112)(H,97,114)(H,98,110)(H,99,119)(H,100,121)/t46-,48+,49+,50-,51+,52-,53-,58-,80-,81+/m0/s1
> <INCHI_KEY>
SLRZVQHNSXIHCQ-UHFFFAOYSA-N
> <FORMULA>
C81H142N20O21
> <MOLECULAR_WEIGHT>
1732.146
> <EXACT_MASS>
1731.065841672
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
264
> <JCHEM_AVERAGE_POLARIZABILITY>
184.4120313280747
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-[(1S)-1-{[(1S)-1-({1-[({[(1R)-1-({1-[(2S)-2-{[(1S)-1-({1-[(1-{[(1R)-3-carbamoyl-1-{[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-1-methylpropyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-1-methylpropyl]-2-{2-[(2R)-2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylpropanamido}pentanediamide
> <JCHEM_LOGP>
-4.229014180333329
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.777212030786522
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.399789431054534
> <JCHEM_POLAR_SURFACE_AREA>
621.4199999999998
> <JCHEM_REFRACTIVITY>
444.82680000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
50
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1S)-1-{[(1S)-1-({1-[({[(1R)-1-({1-[(2S)-2-{[(1S)-1-({1-[(1-{[(1R)-3-carbamoyl-1-{[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-1-methylpropyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-1-methylpropyl]-2-{2-[(2R)-2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylpropanamido}pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0001788 (Trichovirin II 5)
RDKit 3D
264264 0 0 0 0 0 0 0 0999 V2000
0.0097 1.3254 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4807 1.2435 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0626 1.3938 -1.6310 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5728 0.3097 -2.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4992 1.2536 -1.5235 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0614 0.0278 -1.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2942 -0.9565 -0.8645 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5203 -0.2463 -0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7577 -1.6211 -0.5941 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2862 -2.1668 0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6597 -1.4174 1.4117 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5409 -3.6171 0.9576 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8380 -4.3803 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0036 -3.8750 0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9540 -3.9474 2.2521 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6004 -3.7881 2.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
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86218 1 0
87219 1 6
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103240 1 0
103241 1 0
103242 1 0
106243 1 0
107244 1 6
108245 1 0
108246 1 0
109247 1 0
109248 1 0
111249 1 0
111250 1 0
115251 1 0
116252 1 1
117253 1 0
117254 1 0
118255 1 0
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120258 1 1
121259 1 0
121260 1 0
121261 1 0
122262 1 0
122263 1 0
122264 1 0
M END
PDB for NP0001788 (Trichovirin II 5)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 0.010 1.325 -0.163 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.481 1.244 -0.270 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.063 1.394 -1.631 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.573 0.310 -2.582 0.00 0.00 C+0 HETATM 5 N UNK 0 -3.499 1.254 -1.524 0.00 0.00 N+0 HETATM 6 C UNK 0 -4.061 0.028 -1.130 0.00 0.00 C+0 HETATM 7 O UNK 0 -3.294 -0.957 -0.865 0.00 0.00 O+0 HETATM 8 C UNK 0 -5.520 -0.246 -0.994 0.00 0.00 C+0 HETATM 9 N UNK 0 -5.758 -1.621 -0.594 0.00 0.00 N+0 HETATM 10 C UNK 0 -5.286 -2.167 0.632 0.00 0.00 C+0 HETATM 11 O UNK 0 -4.660 -1.417 1.412 0.00 0.00 O+0 HETATM 12 C UNK 0 -5.541 -3.617 0.958 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.838 -4.380 -0.155 0.00 0.00 C+0 HETATM 14 C UNK 0 -7.004 -3.875 0.872 0.00 0.00 C+0 HETATM 15 N UNK 0 -4.954 -3.947 2.252 0.00 0.00 N+0 HETATM 16 C UNK 0 -3.600 -3.788 2.522 0.00 0.00 C+0 HETATM 17 O UNK 0 -2.913 -3.311 1.521 0.00 0.00 O+0 HETATM 18 C UNK 0 -2.844 -4.074 3.743 0.00 0.00 C+0 HETATM 19 N UNK 0 -1.452 -3.609 3.558 0.00 0.00 N+0 HETATM 20 C UNK 0 -0.452 -4.386 2.956 0.00 0.00 C+0 HETATM 21 O UNK 0 -0.759 -5.560 2.581 0.00 0.00 O+0 HETATM 22 C UNK 0 0.931 -3.878 2.736 0.00 0.00 C+0 HETATM 23 C UNK 0 1.857 -4.443 3.758 0.00 0.00 C+0 HETATM 24 C UNK 0 0.917 -2.390 2.675 0.00 0.00 C+0 HETATM 25 C UNK 0 0.026 -1.979 1.521 0.00 0.00 C+0 HETATM 26 N UNK 0 1.301 -4.350 1.391 0.00 0.00 N+0 HETATM 27 C UNK 0 2.449 -3.971 0.683 0.00 0.00 C+0 HETATM 28 O UNK 0 3.299 -3.193 1.128 0.00 0.00 O+0 HETATM 29 C UNK 0 2.631 -4.539 -0.685 0.00 0.00 C+0 HETATM 30 C UNK 0 3.695 -5.586 -0.711 0.00 0.00 C+0 HETATM 31 C UNK 0 5.034 -5.050 -0.279 0.00 0.00 C+0 HETATM 32 C UNK 0 6.048 -6.155 -0.334 0.00 0.00 C+0 HETATM 33 N UNK 0 7.400 -5.915 -0.003 0.00 0.00 N+0 HETATM 34 O UNK 0 5.690 -7.288 -0.675 0.00 0.00 O+0 HETATM 35 N UNK 0 3.017 -3.464 -1.617 0.00 0.00 N+0 HETATM 36 C UNK 0 2.021 -3.057 -2.530 0.00 0.00 C+0 HETATM 37 O UNK 0 0.875 -3.632 -2.499 0.00 0.00 O+0 HETATM 38 C UNK 0 2.190 -1.989 -3.550 0.00 0.00 C+0 HETATM 39 C UNK 0 3.297 -2.288 -4.528 0.00 0.00 C+0 HETATM 40 C UNK 0 2.503 -0.657 -2.897 0.00 0.00 C+0 HETATM 41 N UNK 0 0.946 -1.892 -4.348 0.00 0.00 N+0 HETATM 42 C UNK 0 0.538 -3.001 -5.080 0.00 0.00 C+0 HETATM 43 O UNK 0 1.304 -4.047 -5.023 0.00 0.00 O+0 HETATM 44 C UNK 0 -0.673 -3.123 -5.910 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.778 -2.266 -7.099 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.761 -0.794 -6.909 0.00 0.00 C+0 HETATM 47 C UNK 0 -1.913 -0.352 -6.052 0.00 0.00 C+0 HETATM 48 C UNK 0 -0.971 -0.132 -8.284 0.00 0.00 C+0 HETATM 49 N UNK 0 -0.643 -4.528 -6.399 0.00 0.00 N+0 HETATM 50 C UNK 0 -1.292 -5.524 -5.616 0.00 0.00 C+0 HETATM 51 O UNK 0 -1.902 -5.287 -4.551 0.00 0.00 O+0 HETATM 52 C UNK 0 -1.215 -6.930 -6.105 0.00 0.00 C+0 HETATM 53 C UNK 0 -2.071 -7.144 -7.305 0.00 0.00 C+0 HETATM 54 N UNK 0 -1.673 -7.811 -5.027 0.00 0.00 N+0 HETATM 55 C UNK 0 -0.659 -8.310 -4.173 0.00 0.00 C+0 HETATM 56 O UNK 0 0.546 -7.963 -4.377 0.00 0.00 O+0 HETATM 57 C UNK 0 -0.994 -9.220 -3.059 0.00 0.00 C+0 HETATM 58 N UNK 0 0.200 -9.570 -2.304 0.00 0.00 N+0 HETATM 59 C UNK 0 1.343 -10.148 -2.893 0.00 0.00 C+0 HETATM 60 O UNK 0 1.343 -10.374 -4.126 0.00 0.00 O+0 HETATM 61 C UNK 0 2.529 -10.484 -2.094 0.00 0.00 C+0 HETATM 62 C UNK 0 2.879 -9.372 -1.142 0.00 0.00 C+0 HETATM 63 C UNK 0 2.198 -11.708 -1.220 0.00 0.00 C+0 HETATM 64 N UNK 0 3.645 -10.788 -2.953 0.00 0.00 N+0 HETATM 65 C UNK 0 3.628 -11.842 -3.882 0.00 0.00 C+0 HETATM 66 C UNK 0 4.855 -12.058 -4.737 0.00 0.00 C+0 HETATM 67 O UNK 0 2.681 -12.617 -4.065 0.00 0.00 O+0 HETATM 68 C UNK 0 -3.405 -3.628 5.037 0.00 0.00 C+0 HETATM 69 C UNK 0 -4.729 -4.192 5.427 0.00 0.00 C+0 HETATM 70 C UNK 0 -2.444 -3.965 6.202 0.00 0.00 C+0 HETATM 71 C UNK 0 -1.687 2.719 -2.195 0.00 0.00 C+0 HETATM 72 O UNK 0 -2.575 3.590 -2.306 0.00 0.00 O+0 HETATM 73 N UNK 0 -0.354 3.004 -2.616 0.00 0.00 N+0 HETATM 74 C UNK 0 0.124 4.217 -3.196 0.00 0.00 C+0 HETATM 75 C UNK 0 -0.741 4.444 -4.424 0.00 0.00 C+0 HETATM 76 C UNK 0 1.575 3.964 -3.616 0.00 0.00 C+0 HETATM 77 C UNK 0 0.163 5.369 -2.269 0.00 0.00 C+0 HETATM 78 O UNK 0 -0.249 5.153 -1.117 0.00 0.00 O+0 HETATM 79 N UNK 0 0.640 6.634 -2.661 0.00 0.00 N+0 HETATM 80 C UNK 0 1.117 6.916 -4.077 0.00 0.00 C+0 HETATM 81 C UNK 0 0.254 8.108 -4.386 0.00 0.00 C+0 HETATM 82 C UNK 0 -0.155 8.696 -3.053 0.00 0.00 C+0 HETATM 83 C UNK 0 0.850 7.898 -2.143 0.00 0.00 C+0 HETATM 84 C UNK 0 0.824 8.379 -0.820 0.00 0.00 C+0 HETATM 85 O UNK 0 0.834 9.707 -0.761 0.00 0.00 O+0 HETATM 86 N UNK 0 0.797 7.816 0.453 0.00 0.00 N+0 HETATM 87 C UNK 0 0.778 8.669 1.673 0.00 0.00 C+0 HETATM 88 C UNK 0 -0.510 8.460 2.387 0.00 0.00 C+0 HETATM 89 C UNK 0 -1.761 8.808 1.669 0.00 0.00 C+0 HETATM 90 C UNK 0 -2.046 8.088 0.409 0.00 0.00 C+0 HETATM 91 C UNK 0 -2.908 8.493 2.658 0.00 0.00 C+0 HETATM 92 C UNK 0 1.909 8.356 2.562 0.00 0.00 C+0 HETATM 93 O UNK 0 2.707 7.457 2.260 0.00 0.00 O+0 HETATM 94 N UNK 0 2.103 9.076 3.771 0.00 0.00 N+0 HETATM 95 C UNK 0 3.237 8.756 4.646 0.00 0.00 C+0 HETATM 96 C UNK 0 3.242 9.722 5.831 0.00 0.00 C+0 HETATM 97 C UNK 0 4.558 8.797 3.968 0.00 0.00 C+0 HETATM 98 C UNK 0 3.007 7.407 5.287 0.00 0.00 C+0 HETATM 99 O UNK 0 1.768 7.087 5.324 0.00 0.00 O+0 HETATM 100 N UNK 0 4.053 6.598 5.772 0.00 0.00 N+0 HETATM 101 C UNK 0 3.754 5.290 6.336 0.00 0.00 C+0 HETATM 102 C UNK 0 2.873 5.503 7.553 0.00 0.00 C+0 HETATM 103 C UNK 0 5.016 4.627 6.750 0.00 0.00 C+0 HETATM 104 C UNK 0 2.988 4.531 5.295 0.00 0.00 C+0 HETATM 105 O UNK 0 2.807 5.132 4.207 0.00 0.00 O+0 HETATM 106 N UNK 0 2.488 3.236 5.500 0.00 0.00 N+0 HETATM 107 C UNK 0 1.730 2.599 4.430 0.00 0.00 C+0 HETATM 108 C UNK 0 2.128 3.076 3.081 0.00 0.00 C+0 HETATM 109 C UNK 0 3.553 2.830 2.698 0.00 0.00 C+0 HETATM 110 C UNK 0 3.870 1.382 2.598 0.00 0.00 C+0 HETATM 111 N UNK 0 5.212 0.963 2.439 0.00 0.00 N+0 HETATM 112 O UNK 0 2.967 0.540 2.650 0.00 0.00 O+0 HETATM 113 C UNK 0 0.282 2.827 4.751 0.00 0.00 C+0 HETATM 114 O UNK 0 -0.120 2.513 5.912 0.00 0.00 O+0 HETATM 115 N UNK 0 -0.624 3.375 3.840 0.00 0.00 N+0 HETATM 116 C UNK 0 -2.046 3.581 4.198 0.00 0.00 C+0 HETATM 117 C UNK 0 -2.054 4.703 5.260 0.00 0.00 C+0 HETATM 118 O UNK 0 -1.545 5.888 4.779 0.00 0.00 O+0 HETATM 119 C UNK 0 -2.793 4.040 3.009 0.00 0.00 C+0 HETATM 120 C UNK 0 -4.250 4.240 3.122 0.00 0.00 C+0 HETATM 121 C UNK 0 -4.750 4.708 1.712 0.00 0.00 C+0 HETATM 122 C UNK 0 -4.802 5.223 4.077 0.00 0.00 C+0 HETATM 123 H UNK 0 0.245 0.960 0.885 0.00 0.00 H+0 HETATM 124 H UNK 0 0.421 2.342 -0.193 0.00 0.00 H+0 HETATM 125 H UNK 0 0.437 0.582 -0.824 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.739 0.236 0.195 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.011 1.960 0.386 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.439 -0.025 -3.188 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.851 0.761 -3.315 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.167 -0.569 -2.066 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.151 2.058 -1.734 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.049 0.497 -0.396 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.934 -0.142 -2.038 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.294 -2.245 -1.214 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.568 -4.461 -0.986 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.994 -3.773 -0.590 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.527 -5.390 0.127 0.00 0.00 H+0 HETATM 138 H UNK 0 -7.532 -3.855 1.847 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.540 -3.172 0.197 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.232 -4.896 0.446 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.618 -4.317 2.956 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.718 -5.205 3.778 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.245 -2.662 3.904 0.00 0.00 H+0 HETATM 144 H UNK 0 1.687 -5.553 3.793 0.00 0.00 H+0 HETATM 145 H UNK 0 2.915 -4.338 3.419 0.00 0.00 H+0 HETATM 146 H UNK 0 1.713 -4.003 4.763 0.00 0.00 H+0 HETATM 147 H UNK 0 0.568 -1.937 3.644 0.00 0.00 H+0 HETATM 148 H UNK 0 1.958 -1.985 2.516 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.280 -2.873 0.912 0.00 0.00 H+0 HETATM 150 H UNK 0 0.598 -1.353 0.798 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.846 -1.441 1.897 0.00 0.00 H+0 HETATM 152 H UNK 0 0.641 -5.042 0.912 0.00 0.00 H+0 HETATM 153 H UNK 0 1.652 -4.931 -1.055 0.00 0.00 H+0 HETATM 154 H UNK 0 3.405 -6.338 0.091 0.00 0.00 H+0 HETATM 155 H UNK 0 3.786 -6.090 -1.696 0.00 0.00 H+0 HETATM 156 H UNK 0 5.033 -4.700 0.766 0.00 0.00 H+0 HETATM 157 H UNK 0 5.403 -4.242 -0.934 0.00 0.00 H+0 HETATM 158 H UNK 0 7.784 -5.809 0.951 0.00 0.00 H+0 HETATM 159 H UNK 0 8.072 -5.831 -0.811 0.00 0.00 H+0 HETATM 160 H UNK 0 3.943 -3.042 -1.594 0.00 0.00 H+0 HETATM 161 H UNK 0 2.994 -1.869 -5.517 0.00 0.00 H+0 HETATM 162 H UNK 0 3.472 -3.383 -4.552 0.00 0.00 H+0 HETATM 163 H UNK 0 4.261 -1.825 -4.223 0.00 0.00 H+0 HETATM 164 H UNK 0 3.596 -0.447 -2.878 0.00 0.00 H+0 HETATM 165 H UNK 0 2.080 0.154 -3.550 0.00 0.00 H+0 HETATM 166 H UNK 0 2.152 -0.607 -1.871 0.00 0.00 H+0 HETATM 167 H UNK 0 0.427 -1.016 -4.324 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.588 -3.017 -5.260 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.748 -2.509 -7.613 0.00 0.00 H+0 HETATM 170 H UNK 0 0.029 -2.568 -7.832 0.00 0.00 H+0 HETATM 171 H UNK 0 0.223 -0.403 -6.574 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.609 0.601 -5.580 0.00 0.00 H+0 HETATM 173 H UNK 0 -2.134 -1.089 -5.287 0.00 0.00 H+0 HETATM 174 H UNK 0 -2.818 -0.111 -6.659 0.00 0.00 H+0 HETATM 175 H UNK 0 -0.306 -0.645 -9.000 0.00 0.00 H+0 HETATM 176 H UNK 0 -1.999 -0.202 -8.635 0.00 0.00 H+0 HETATM 177 H UNK 0 -0.687 0.942 -8.228 0.00 0.00 H+0 HETATM 178 H UNK 0 -0.152 -4.685 -7.289 0.00 0.00 H+0 HETATM 179 H UNK 0 -0.146 -7.183 -6.304 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.793 -8.012 -7.908 0.00 0.00 H+0 HETATM 181 H UNK 0 -2.043 -6.196 -7.911 0.00 0.00 H+0 HETATM 182 H UNK 0 -3.137 -7.221 -6.967 0.00 0.00 H+0 HETATM 183 H UNK 0 -2.678 -8.027 -4.935 0.00 0.00 H+0 HETATM 184 H UNK 0 -1.655 -8.629 -2.386 0.00 0.00 H+0 HETATM 185 H UNK 0 -1.458 -10.121 -3.438 0.00 0.00 H+0 HETATM 186 H UNK 0 0.218 -9.386 -1.295 0.00 0.00 H+0 HETATM 187 H UNK 0 3.942 -9.528 -0.809 0.00 0.00 H+0 HETATM 188 H UNK 0 2.835 -8.380 -1.629 0.00 0.00 H+0 HETATM 189 H UNK 0 2.200 -9.418 -0.270 0.00 0.00 H+0 HETATM 190 H UNK 0 3.124 -12.321 -1.195 0.00 0.00 H+0 HETATM 191 H UNK 0 1.401 -12.293 -1.704 0.00 0.00 H+0 HETATM 192 H UNK 0 1.912 -11.411 -0.188 0.00 0.00 H+0 HETATM 193 H UNK 0 4.505 -10.186 -2.871 0.00 0.00 H+0 HETATM 194 H UNK 0 5.537 -12.735 -4.187 0.00 0.00 H+0 HETATM 195 H UNK 0 5.390 -11.075 -4.827 0.00 0.00 H+0 HETATM 196 H UNK 0 4.558 -12.462 -5.724 0.00 0.00 H+0 HETATM 197 H UNK 0 -3.503 -2.512 5.105 0.00 0.00 H+0 HETATM 198 H UNK 0 -4.827 -4.293 6.549 0.00 0.00 H+0 HETATM 199 H UNK 0 -5.593 -3.517 5.165 0.00 0.00 H+0 HETATM 200 H UNK 0 -4.955 -5.188 5.038 0.00 0.00 H+0 HETATM 201 H UNK 0 -2.786 -3.367 7.071 0.00 0.00 H+0 HETATM 202 H UNK 0 -2.412 -5.043 6.370 0.00 0.00 H+0 HETATM 203 H UNK 0 -1.457 -3.526 5.885 0.00 0.00 H+0 HETATM 204 H UNK 0 0.386 2.232 -2.514 0.00 0.00 H+0 HETATM 205 H UNK 0 -0.162 4.141 -5.318 0.00 0.00 H+0 HETATM 206 H UNK 0 -1.213 5.430 -4.467 0.00 0.00 H+0 HETATM 207 H UNK 0 -1.625 3.727 -4.433 0.00 0.00 H+0 HETATM 208 H UNK 0 1.957 3.028 -3.092 0.00 0.00 H+0 HETATM 209 H UNK 0 2.248 4.756 -3.243 0.00 0.00 H+0 HETATM 210 H UNK 0 1.679 3.846 -4.690 0.00 0.00 H+0 HETATM 211 H UNK 0 1.025 6.091 -4.727 0.00 0.00 H+0 HETATM 212 H UNK 0 2.161 7.261 -3.922 0.00 0.00 H+0 HETATM 213 H UNK 0 0.900 8.899 -4.868 0.00 0.00 H+0 HETATM 214 H UNK 0 -0.609 7.859 -5.030 0.00 0.00 H+0 HETATM 215 H UNK 0 -1.152 8.324 -2.783 0.00 0.00 H+0 HETATM 216 H UNK 0 0.006 9.768 -2.961 0.00 0.00 H+0 HETATM 217 H UNK 0 1.860 8.296 -2.633 0.00 0.00 H+0 HETATM 218 H UNK 0 0.810 6.790 0.580 0.00 0.00 H+0 HETATM 219 H UNK 0 0.859 9.719 1.268 0.00 0.00 H+0 HETATM 220 H UNK 0 -0.604 7.396 2.741 0.00 0.00 H+0 HETATM 221 H UNK 0 -0.543 9.043 3.363 0.00 0.00 H+0 HETATM 222 H UNK 0 -1.765 9.916 1.520 0.00 0.00 H+0 HETATM 223 H UNK 0 -1.963 8.790 -0.472 0.00 0.00 H+0 HETATM 224 H UNK 0 -3.167 7.853 0.397 0.00 0.00 H+0 HETATM 225 H UNK 0 -1.498 7.157 0.287 0.00 0.00 H+0 HETATM 226 H UNK 0 -3.125 7.394 2.542 0.00 0.00 H+0 HETATM 227 H UNK 0 -3.780 9.104 2.394 0.00 0.00 H+0 HETATM 228 H UNK 0 -2.520 8.709 3.664 0.00 0.00 H+0 HETATM 229 H UNK 0 1.469 9.838 4.079 0.00 0.00 H+0 HETATM 230 H UNK 0 3.732 10.656 5.568 0.00 0.00 H+0 HETATM 231 H UNK 0 2.174 9.897 6.151 0.00 0.00 H+0 HETATM 232 H UNK 0 3.716 9.233 6.716 0.00 0.00 H+0 HETATM 233 H UNK 0 4.657 9.643 3.249 0.00 0.00 H+0 HETATM 234 H UNK 0 5.330 9.020 4.755 0.00 0.00 H+0 HETATM 235 H UNK 0 4.870 7.821 3.529 0.00 0.00 H+0 HETATM 236 H UNK 0 5.023 6.920 5.728 0.00 0.00 H+0 HETATM 237 H UNK 0 1.831 5.742 7.258 0.00 0.00 H+0 HETATM 238 H UNK 0 3.269 6.382 8.100 0.00 0.00 H+0 HETATM 239 H UNK 0 2.866 4.619 8.231 0.00 0.00 H+0 HETATM 240 H UNK 0 5.894 5.322 6.788 0.00 0.00 H+0 HETATM 241 H UNK 0 4.974 4.180 7.784 0.00 0.00 H+0 HETATM 242 H UNK 0 5.224 3.759 6.087 0.00 0.00 H+0 HETATM 243 H UNK 0 2.626 2.699 6.397 0.00 0.00 H+0 HETATM 244 H UNK 0 1.971 1.485 4.448 0.00 0.00 H+0 HETATM 245 H UNK 0 1.543 2.417 2.296 0.00 0.00 H+0 HETATM 246 H UNK 0 1.707 4.053 2.862 0.00 0.00 H+0 HETATM 247 H UNK 0 4.303 3.208 3.447 0.00 0.00 H+0 HETATM 248 H UNK 0 3.808 3.318 1.716 0.00 0.00 H+0 HETATM 249 H UNK 0 5.524 0.318 1.666 0.00 0.00 H+0 HETATM 250 H UNK 0 5.980 1.273 3.095 0.00 0.00 H+0 HETATM 251 H UNK 0 -0.319 3.655 2.899 0.00 0.00 H+0 HETATM 252 H UNK 0 -2.447 2.722 4.690 0.00 0.00 H+0 HETATM 253 H UNK 0 -1.415 4.344 6.144 0.00 0.00 H+0 HETATM 254 H UNK 0 -3.033 4.826 5.692 0.00 0.00 H+0 HETATM 255 H UNK 0 -1.939 6.658 5.258 0.00 0.00 H+0 HETATM 256 H UNK 0 -2.364 5.090 2.741 0.00 0.00 H+0 HETATM 257 H UNK 0 -2.560 3.407 2.093 0.00 0.00 H+0 HETATM 258 H UNK 0 -4.778 3.253 3.333 0.00 0.00 H+0 HETATM 259 H UNK 0 -4.826 5.823 1.708 0.00 0.00 H+0 HETATM 260 H UNK 0 -4.005 4.442 0.956 0.00 0.00 H+0 HETATM 261 H UNK 0 -5.747 4.293 1.604 0.00 0.00 H+0 HETATM 262 H UNK 0 -5.753 5.636 3.589 0.00 0.00 H+0 HETATM 263 H UNK 0 -4.183 6.109 4.203 0.00 0.00 H+0 HETATM 264 H UNK 0 -5.213 4.781 5.019 0.00 0.00 H+0 CONECT 1 2 123 124 125 CONECT 2 1 3 126 127 CONECT 3 2 4 5 71 CONECT 4 3 128 129 130 CONECT 5 3 6 131 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 132 133 CONECT 9 8 10 134 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 14 15 CONECT 13 12 135 136 137 CONECT 14 12 138 139 140 CONECT 15 12 16 141 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 68 142 CONECT 19 18 20 143 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 24 26 CONECT 23 22 144 145 146 CONECT 24 22 25 147 148 CONECT 25 24 149 150 151 CONECT 26 22 27 152 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 35 153 CONECT 30 29 31 154 155 CONECT 31 30 32 156 157 CONECT 32 31 33 34 CONECT 33 32 158 159 CONECT 34 32 CONECT 35 29 36 160 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 40 41 CONECT 39 38 161 162 163 CONECT 40 38 164 165 166 CONECT 41 38 42 167 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 49 168 CONECT 45 44 46 169 170 CONECT 46 45 47 48 171 CONECT 47 46 172 173 174 CONECT 48 46 175 176 177 CONECT 49 44 50 178 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 54 179 CONECT 53 52 180 181 182 CONECT 54 52 55 183 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 184 185 CONECT 58 57 59 186 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 63 64 CONECT 62 61 187 188 189 CONECT 63 61 190 191 192 CONECT 64 61 65 193 CONECT 65 64 66 67 CONECT 66 65 194 195 196 CONECT 67 65 CONECT 68 18 69 70 197 CONECT 69 68 198 199 200 CONECT 70 68 201 202 203 CONECT 71 3 72 73 CONECT 72 71 CONECT 73 71 74 204 CONECT 74 73 75 76 77 CONECT 75 74 205 206 207 CONECT 76 74 208 209 210 CONECT 77 74 78 79 CONECT 78 77 CONECT 79 77 80 83 CONECT 80 79 81 211 212 CONECT 81 80 82 213 214 CONECT 82 81 83 215 216 CONECT 83 82 84 79 217 CONECT 84 83 85 86 CONECT 85 84 CONECT 86 84 87 218 CONECT 87 86 88 92 219 CONECT 88 87 89 220 221 CONECT 89 88 90 91 222 CONECT 90 89 223 224 225 CONECT 91 89 226 227 228 CONECT 92 87 93 94 CONECT 93 92 CONECT 94 92 95 229 CONECT 95 94 96 97 98 CONECT 96 95 230 231 232 CONECT 97 95 233 234 235 CONECT 98 95 99 100 CONECT 99 98 CONECT 100 98 101 236 CONECT 101 100 102 103 104 CONECT 102 101 237 238 239 CONECT 103 101 240 241 242 CONECT 104 101 105 106 CONECT 105 104 CONECT 106 104 107 243 CONECT 107 106 108 113 244 CONECT 108 107 109 245 246 CONECT 109 108 110 247 248 CONECT 110 109 111 112 CONECT 111 110 249 250 CONECT 112 110 CONECT 113 107 114 115 CONECT 114 113 CONECT 115 113 116 251 CONECT 116 115 117 119 252 CONECT 117 116 118 253 254 CONECT 118 117 255 CONECT 119 116 120 256 257 CONECT 120 119 121 122 258 CONECT 121 120 259 260 261 CONECT 122 120 262 263 264 CONECT 123 1 CONECT 124 1 CONECT 125 1 CONECT 126 2 CONECT 127 2 CONECT 128 4 CONECT 129 4 CONECT 130 4 CONECT 131 5 CONECT 132 8 CONECT 133 8 CONECT 134 9 CONECT 135 13 CONECT 136 13 CONECT 137 13 CONECT 138 14 CONECT 139 14 CONECT 140 14 CONECT 141 15 CONECT 142 18 CONECT 143 19 CONECT 144 23 CONECT 145 23 CONECT 146 23 CONECT 147 24 CONECT 148 24 CONECT 149 25 CONECT 150 25 CONECT 151 25 CONECT 152 26 CONECT 153 29 CONECT 154 30 CONECT 155 30 CONECT 156 31 CONECT 157 31 CONECT 158 33 CONECT 159 33 CONECT 160 35 CONECT 161 39 CONECT 162 39 CONECT 163 39 CONECT 164 40 CONECT 165 40 CONECT 166 40 CONECT 167 41 CONECT 168 44 CONECT 169 45 CONECT 170 45 CONECT 171 46 CONECT 172 47 CONECT 173 47 CONECT 174 47 CONECT 175 48 CONECT 176 48 CONECT 177 48 CONECT 178 49 CONECT 179 52 CONECT 180 53 CONECT 181 53 CONECT 182 53 CONECT 183 54 CONECT 184 57 CONECT 185 57 CONECT 186 58 CONECT 187 62 CONECT 188 62 CONECT 189 62 CONECT 190 63 CONECT 191 63 CONECT 192 63 CONECT 193 64 CONECT 194 66 CONECT 195 66 CONECT 196 66 CONECT 197 68 CONECT 198 69 CONECT 199 69 CONECT 200 69 CONECT 201 70 CONECT 202 70 CONECT 203 70 CONECT 204 73 CONECT 205 75 CONECT 206 75 CONECT 207 75 CONECT 208 76 CONECT 209 76 CONECT 210 76 CONECT 211 80 CONECT 212 80 CONECT 213 81 CONECT 214 81 CONECT 215 82 CONECT 216 82 CONECT 217 83 CONECT 218 86 CONECT 219 87 CONECT 220 88 CONECT 221 88 CONECT 222 89 CONECT 223 90 CONECT 224 90 CONECT 225 90 CONECT 226 91 CONECT 227 91 CONECT 228 91 CONECT 229 94 CONECT 230 96 CONECT 231 96 CONECT 232 96 CONECT 233 97 CONECT 234 97 CONECT 235 97 CONECT 236 100 CONECT 237 102 CONECT 238 102 CONECT 239 102 CONECT 240 103 CONECT 241 103 CONECT 242 103 CONECT 243 106 CONECT 244 107 CONECT 245 108 CONECT 246 108 CONECT 247 109 CONECT 248 109 CONECT 249 111 CONECT 250 111 CONECT 251 115 CONECT 252 116 CONECT 253 117 CONECT 254 117 CONECT 255 118 CONECT 256 119 CONECT 257 119 CONECT 258 120 CONECT 259 121 CONECT 260 121 CONECT 261 121 CONECT 262 122 CONECT 263 122 CONECT 264 122 MASTER 0 0 0 0 0 0 0 0 264 0 528 0 END SMILES for NP0001788 (Trichovirin II 5)[H]OC([H])([H])[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@@]1([H])N(C(=O)C(N([H])C(=O)[C@@](N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@](N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([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])([H])C([H])([H])[H])(C([H])([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])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0001788 (Trichovirin II 5)InChI=1S/C81H142N20O21/c1-27-80(25,98-61(110)50(32-34-55(83)105)91-68(117)76(17,18)95-62(111)51(37-43(5)6)88-59(108)46(11)86-56(106)39-84-66(115)74(13,14)93-47(12)103)71(120)92-58(45(9)10)65(114)97-75(15,16)67(116)85-40-57(107)94-81(26,28-2)72(121)100-79(23,24)73(122)101-35-29-30-53(101)64(113)89-52(38-44(7)8)63(112)96-78(21,22)70(119)99-77(19,20)69(118)90-49(31-33-54(82)104)60(109)87-48(41-102)36-42(3)4/h42-46,48-53,58,102H,27-41H2,1-26H3,(H2,82,104)(H2,83,105)(H,84,115)(H,85,116)(H,86,106)(H,87,109)(H,88,108)(H,89,113)(H,90,118)(H,91,117)(H,92,120)(H,93,103)(H,94,107)(H,95,111)(H,96,112)(H,97,114)(H,98,110)(H,99,119)(H,100,121)/t46-,48+,49+,50-,51+,52-,53-,58-,80-,81+/m0/s1 3D Structure for NP0001788 (Trichovirin II 5) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C81H142N20O21 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1732.1460 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1731.06584 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-[(1S)-1-{[(1S)-1-({1-[({[(1R)-1-({1-[(2S)-2-{[(1S)-1-({1-[(1-{[(1R)-3-carbamoyl-1-{[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-1-methylpropyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-1-methylpropyl]-2-{2-[(2R)-2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylpropanamido}pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-N-[(1S)-1-{[(1S)-1-({1-[({[(1R)-1-({1-[(2S)-2-{[(1S)-1-({1-[(1-{[(1R)-3-carbamoyl-1-{[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-1-methylpropyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-1-methylpropyl]-2-{2-[(2R)-2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylpropanamido}pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)(NC(=O)CNC(=O)C(C)(C)NC(=O)C(NC(=O)C(C)(CC)NC(=O)C(CCC(N)=O)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)CNC(=O)C(C)(C)NC(C)=O)C(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(N)=O)C(=O)NC(CO)CC(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C81H142N20O21/c1-27-80(25,98-61(110)50(32-34-55(83)105)91-68(117)76(17,18)95-62(111)51(37-43(5)6)88-59(108)46(11)86-56(106)39-84-66(115)74(13,14)93-47(12)103)71(120)92-58(45(9)10)65(114)97-75(15,16)67(116)85-40-57(107)94-81(26,28-2)72(121)100-79(23,24)73(122)101-35-29-30-53(101)64(113)89-52(38-44(7)8)63(112)96-78(21,22)70(119)99-77(19,20)69(118)90-49(31-33-54(82)104)60(109)87-48(41-102)36-42(3)4/h42-46,48-53,58,102H,27-41H2,1-26H3,(H2,82,104)(H2,83,105)(H,84,115)(H,85,116)(H,86,106)(H,87,109)(H,88,108)(H,89,113)(H,90,118)(H,91,117)(H,92,120)(H,93,103)(H,94,107)(H,95,111)(H,96,112)(H,97,114)(H,98,110)(H,99,119)(H,100,121) | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SLRZVQHNSXIHCQ-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA001378 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444758 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139583473 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||
