Showing NP-Card for Trichovirin II 2a (NP0001782)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-10-21 16:37:26 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:15 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0001782 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trichovirin II 2a | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trichovirin II 2a is found in 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)propylidene]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-methylethyl)pentanediimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0001782 (Trichovirin II 2a)
Mrv1652307012117053D
258258 0 0 0 0 999 V2000
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120258 1 0 0 0 0
M END
3D MOL for NP0001782 (Trichovirin II 2a)
RDKit 3D
258258 0 0 0 0 0 0 0 0999 V2000
-5.0660 2.3831 0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9201 4.6745 2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3022 6.1542 1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0143 5.7752 4.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3661 7.1560 3.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0250 6.8834 4.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3283 8.1157 3.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6797 6.4306 3.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5948 5.4763 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2887 6.9960 -0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0344 6.8903 -3.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0793 5.3415 -3.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8688 6.7730 -2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4156 8.9039 -1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6136 8.8882 -3.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
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102103 2 0
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108110 2 0
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111112 2 0
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118119 1 0
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119255 1 0
120256 1 0
120257 1 0
120258 1 0
M END
3D SDF for NP0001782 (Trichovirin II 2a)
Mrv1652307012117053D
258258 0 0 0 0 999 V2000
-5.0660 2.3831 0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2334 1.4390 -0.0080 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2698 0.5333 0.7366 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9731 -0.3385 1.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6980 -0.2930 -0.2960 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8639 -1.4231 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4237 -1.9368 0.8328 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4858 -2.0790 -1.5118 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7495 -3.2751 -1.4608 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2516 -4.3989 -0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3355 -4.2031 -0.1245 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6116 -5.7089 -0.6808 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3057 -6.7087 -1.6001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8223 -5.6219 -1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4955 -6.2649 0.6241 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4850 -6.3971 1.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6577 -6.0446 1.4453 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1525 -7.0142 2.9402 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6596 -5.9635 3.8546 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8677 -4.8151 3.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2101 -4.8439 3.2401 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0048 -3.5771 4.7450 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8559 -3.8758 6.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3615 -2.9717 4.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0057 -2.6189 4.2583 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3888 -2.8200 4.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8503 -3.8177 4.9452 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2910 -1.8460 3.7501 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1207 -0.4014 4.1759 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0220 0.4373 3.3033 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0021 1.8648 3.6474 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8443 2.7178 2.8567 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2777 2.2774 4.5825 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6733 -2.2300 3.9768 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6921 -1.6265 4.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5877 -0.5854 5.3495 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0803 -2.2950 4.6629 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3726 -2.9908 5.9221 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0518 -1.1984 4.4661 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2116 -0.6532 3.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4366 -1.1954 2.2811 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0866 0.4031 2.7096 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2708 -0.1949 1.9041 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1600 -1.0912 2.7060 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5555 -2.3146 3.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3275 -1.4599 1.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4382 1.3587 1.8653 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4841 1.4652 0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1382 0.6711 -0.2251 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7623 2.5269 -0.2843 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9151 3.3728 -0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0496 1.9754 -1.3919 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1560 2.7682 -2.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9792 3.9974 -1.8554 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3461 2.2747 -3.2915 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5174 0.8997 -3.5756 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7396 0.3201 -3.9693 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8093 0.9243 -4.1382 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7244 -1.1725 -4.1949 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2184 -1.8435 -2.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7496 -1.4794 -5.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0672 -1.6241 -4.4493 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2988 -2.9972 -4.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6773 -3.4704 -4.9193 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3701 -3.8063 -4.6765 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8419 -8.2968 3.0286 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6202 -9.0357 4.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3126 -8.2476 2.6527 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2164 1.3448 1.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0314 1.1676 1.0304 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5307 2.2776 2.3827 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7861 3.1886 3.1618 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7524 4.0804 3.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2459 2.2812 4.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5795 3.8101 2.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2664 2.9981 2.1090 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1322 5.1310 2.7085 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2439 5.5266 2.3276 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6029 6.4058 3.5366 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2918 7.0345 3.8975 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7488 6.3829 2.9861 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8631 7.1860 1.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0198 8.3992 1.7835 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7774 6.4768 0.5250 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8164 7.0177 -0.8543 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4422 6.5973 -1.4936 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7477 7.0645 -2.8687 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1011 6.4453 -3.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0052 8.5906 -2.8744 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0740 6.4472 -1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1079 6.6499 -0.6419 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2995 5.7230 -2.5521 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6494 5.2253 -2.8770 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5253 6.3423 -3.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2509 4.6726 -1.5762 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5603 4.1433 -3.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4767 4.0800 -4.5302 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6088 3.2254 -4.0552 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5723 2.1074 -4.9699 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5393 2.4409 -6.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3007 1.2639 -4.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6877 1.1966 -4.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7346 1.7371 -4.1654 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6421 -0.2174 -4.7987 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8183 -0.9622 -4.3740 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1115 -2.0819 -5.2933 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9847 -3.0927 -5.3899 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4264 -4.1653 -6.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5775 -5.3167 -6.4373 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4653 -4.0882 -6.9911 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5294 -1.4384 -2.9743 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3846 -1.1842 -2.5071 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3449 -4.0011 -0.6556 C 0 0 1 0 0 0 0 0 0 0 0 0
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-9.3743 -0.5185 1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6436 3.3838 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6094 2.0076 1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6225 1.9969 -0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8940 0.7816 -0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1068 -1.3661 1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3061 -0.4126 2.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9501 0.0197 -1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9352 -1.2816 -2.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0757 -0.0556 3.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0125 0.0895 3.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4871 0.3725 2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7707 2.6053 1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4985 3.4136 3.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9207 -3.1663 3.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1024 -2.9210 3.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.4675 -4.1017 5.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.2034 2.8737 -1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5422 4.3714 -1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7662 3.3725 -0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1879 0.9781 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2727 2.4958 -3.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5509 2.9559 -4.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6768 0.2468 -3.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3163 -2.4202 -3.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9788 -2.5194 -2.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9020 -1.0581 -2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8621 -2.0522 -4.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2089 -1.9611 -6.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3371 -0.5134 -5.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8433 -0.9373 -4.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4009 -2.8610 -4.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8101 -4.5523 -4.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8943 -3.3289 -5.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3855 -8.9717 2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6261 -9.3444 4.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0438 -9.9734 4.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0762 -8.4185 5.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4533 -8.2472 1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8070 -9.1916 2.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8131 -7.3272 3.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6060 2.2600 2.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5883 3.4410 4.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2501 4.7472 3.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2727 4.6574 4.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6364 1.4954 3.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6095 2.9774 4.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1011 1.9759 4.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9201 4.6745 2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3022 6.1542 1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0143 5.7752 4.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3661 7.1560 3.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0250 6.8834 4.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3283 8.1157 3.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6797 6.4306 3.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6890 5.4117 0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8663 8.1091 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5948 5.4763 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2887 6.9960 -0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0344 6.8903 -3.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0793 5.3415 -3.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8688 6.7730 -2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4017 6.7386 -4.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4156 8.9039 -1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0051 9.0370 -2.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6136 8.8882 -3.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5634 5.4838 -3.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6248 7.0669 -2.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1004 6.9159 -4.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5456 5.9884 -3.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7708 3.7462 -1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9750 5.3774 -1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4313 4.4039 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5051 3.3633 -3.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3465 1.4827 -6.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7499 3.1473 -6.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5606 2.7523 -6.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3168 0.8376 -3.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4305 1.8745 -4.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3256 0.4532 -5.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8661 -0.7502 -5.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7009 -0.3080 -4.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2605 -1.6895 -6.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0287 -2.6465 -5.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0789 -2.6405 -5.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7763 -3.4894 -4.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7061 -5.3978 -5.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8618 -6.0665 -7.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3953 -2.3476 -2.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9508 -2.4337 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9779 -4.2809 0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3703 -4.3383 -0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8952 -4.4549 -2.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2885 -2.0860 1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1237 -0.6513 0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5382 -1.0000 -0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6273 -0.6101 2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3648 0.5294 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3766 -0.7149 1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2084 -3.4439 1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3578 -3.1922 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7002 -2.4739 1.3103 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 1 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
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
22 20 1 6 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
28 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
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37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
42 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
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50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
59 57 1 1 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
59 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 2 0 0 0 0
18 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
3 69 1 1 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
72 75 1 6 0 0 0
75 76 2 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
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
87 89 1 0 0 0 0
85 90 1 0 0 0 0
90 91 2 0 0 0 0
90 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
93 95 1 0 0 0 0
93 96 1 6 0 0 0
96 97 2 0 0 0 0
96 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
99101 1 0 0 0 0
99102 1 6 0 0 0
102103 2 0 0 0 0
102104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
108110 2 0 0 0 0
105111 1 0 0 0 0
111112 2 0 0 0 0
111113 1 0 0 0 0
113114 1 0 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
114117 1 0 0 0 0
117118 1 0 0 0 0
118119 1 0 0 0 0
118120 1 0 0 0 0
81 77 1 0 0 0 0
1121 1 0 0 0 0
1122 1 0 0 0 0
1123 1 0 0 0 0
2124 1 0 0 0 0
2125 1 0 0 0 0
4126 1 0 0 0 0
4127 1 0 0 0 0
4128 1 0 0 0 0
5129 1 0 0 0 0
8130 1 0 0 0 0
8131 1 0 0 0 0
9132 1 0 0 0 0
13133 1 0 0 0 0
13134 1 0 0 0 0
13135 1 0 0 0 0
14136 1 0 0 0 0
14137 1 0 0 0 0
14138 1 0 0 0 0
15139 1 0 0 0 0
18140 1 6 0 0 0
19141 1 0 0 0 0
23142 1 0 0 0 0
23143 1 0 0 0 0
23144 1 0 0 0 0
24145 1 0 0 0 0
24146 1 0 0 0 0
24147 1 0 0 0 0
25148 1 0 0 0 0
28149 1 6 0 0 0
29150 1 0 0 0 0
29151 1 0 0 0 0
30152 1 0 0 0 0
30153 1 0 0 0 0
32154 1 0 0 0 0
32155 1 0 0 0 0
34156 1 0 0 0 0
37157 1 6 0 0 0
38158 1 0 0 0 0
38159 1 0 0 0 0
38160 1 0 0 0 0
39161 1 0 0 0 0
42162 1 1 0 0 0
43163 1 0 0 0 0
43164 1 0 0 0 0
44165 1 1 0 0 0
45166 1 0 0 0 0
45167 1 0 0 0 0
45168 1 0 0 0 0
46169 1 0 0 0 0
46170 1 0 0 0 0
46171 1 0 0 0 0
47172 1 0 0 0 0
50173 1 1 0 0 0
51174 1 0 0 0 0
51175 1 0 0 0 0
51176 1 0 0 0 0
52177 1 0 0 0 0
55178 1 0 0 0 0
55179 1 0 0 0 0
56180 1 0 0 0 0
60181 1 0 0 0 0
60182 1 0 0 0 0
60183 1 0 0 0 0
61184 1 0 0 0 0
61185 1 0 0 0 0
61186 1 0 0 0 0
62187 1 0 0 0 0
64188 1 0 0 0 0
64189 1 0 0 0 0
64190 1 0 0 0 0
66191 1 6 0 0 0
67192 1 0 0 0 0
67193 1 0 0 0 0
67194 1 0 0 0 0
68195 1 0 0 0 0
68196 1 0 0 0 0
68197 1 0 0 0 0
71198 1 0 0 0 0
73199 1 0 0 0 0
73200 1 0 0 0 0
73201 1 0 0 0 0
74202 1 0 0 0 0
74203 1 0 0 0 0
74204 1 0 0 0 0
78205 1 0 0 0 0
78206 1 0 0 0 0
79207 1 0 0 0 0
79208 1 0 0 0 0
80209 1 0 0 0 0
80210 1 0 0 0 0
81211 1 1 0 0 0
84212 1 0 0 0 0
85213 1 1 0 0 0
86214 1 0 0 0 0
86215 1 0 0 0 0
87216 1 6 0 0 0
88217 1 0 0 0 0
88218 1 0 0 0 0
88219 1 0 0 0 0
89220 1 0 0 0 0
89221 1 0 0 0 0
89222 1 0 0 0 0
92223 1 0 0 0 0
94224 1 0 0 0 0
94225 1 0 0 0 0
94226 1 0 0 0 0
95227 1 0 0 0 0
95228 1 0 0 0 0
95229 1 0 0 0 0
98230 1 0 0 0 0
100231 1 0 0 0 0
100232 1 0 0 0 0
100233 1 0 0 0 0
101234 1 0 0 0 0
101235 1 0 0 0 0
101236 1 0 0 0 0
104237 1 0 0 0 0
105238 1 1 0 0 0
106239 1 0 0 0 0
106240 1 0 0 0 0
107241 1 0 0 0 0
107242 1 0 0 0 0
109243 1 0 0 0 0
109244 1 0 0 0 0
113245 1 0 0 0 0
114246 1 6 0 0 0
115247 1 0 0 0 0
115248 1 0 0 0 0
116249 1 0 0 0 0
117250 1 0 0 0 0
117251 1 0 0 0 0
118252 1 6 0 0 0
119253 1 0 0 0 0
119254 1 0 0 0 0
119255 1 0 0 0 0
120256 1 0 0 0 0
120257 1 0 0 0 0
120258 1 0 0 0 0
M END
> <DATABASE_ID>
NP0001782
> <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@@]([H])(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])C([H])([H])C(=O)N([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])([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/C79H138N20O21/c1-26-79(25,71(119)98-78(23,24)72(120)99-33-27-28-52(99)64(112)89-51(36-42(6)7)63(111)95-77(21,22)70(118)97-76(19,20)68(116)90-48(29-31-53(80)102)60(108)86-47(39-100)34-40(2)3)93-56(105)38-83-67(115)74(15,16)96-65(113)57(43(8)9)91-69(117)75(17,18)94-62(110)49(30-32-54(81)103)87-59(107)45(11)85-61(109)50(35-41(4)5)88-58(106)44(10)84-55(104)37-82-66(114)73(13,14)92-46(12)101/h40-45,47-52,57,100H,26-39H2,1-25H3,(H2,80,102)(H2,81,103)(H,82,114)(H,83,115)(H,84,104)(H,85,109)(H,86,108)(H,87,107)(H,88,106)(H,89,112)(H,90,116)(H,91,117)(H,92,101)(H,93,105)(H,94,110)(H,95,111)(H,96,113)(H,97,118)(H,98,119)/t44-,45+,47+,48+,49-,50-,51+,52+,57+,79-/m1/s1
> <INCHI_KEY>
FRMSIDSPFCHFDF-UHFFFAOYSA-N
> <FORMULA>
C79H138N20O21
> <MOLECULAR_WEIGHT>
1704.092
> <EXACT_MASS>
1703.034541544
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
258
> <JCHEM_AVERAGE_POLARIZABILITY>
179.90983873572898
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-N-(1-{[(1S)-1-({1-[({[(1R)-1-({1-[(2S)-2-{[(1S)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(2S)-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-methylethyl)-2-[(2S)-2-[(2R)-2-[(2R)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]propanamido]pentanediamide
> <JCHEM_LOGP>
-5.184302461333333
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.766680991829354
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.395064334182225
> <JCHEM_POLAR_SURFACE_AREA>
621.4199999999998
> <JCHEM_REFRACTIVITY>
435.58950000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
49
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-(1-{[(1S)-1-({1-[({[(1R)-1-({1-[(2S)-2-{[(1S)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(2S)-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-methylethyl)-2-[(2S)-2-[(2R)-2-[(2R)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]propanamido]pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0001782 (Trichovirin II 2a)
RDKit 3D
258258 0 0 0 0 0 0 0 0999 V2000
-5.0660 2.3831 0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2334 1.4390 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2698 0.5333 0.7366 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9731 -0.3385 1.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6980 -0.2930 -0.2960 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8639 -1.4231 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4237 -1.9368 0.8328 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4858 -2.0790 -1.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7495 -3.2751 -1.4608 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2516 -4.3989 -0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3355 -4.2031 -0.1245 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6116 -5.7089 -0.6808 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3057 -6.7087 -1.6001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8223 -5.6219 -1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4955 -6.2649 0.6241 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4850 -6.3971 1.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6577 -6.0446 1.4453 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1525 -7.0142 2.9402 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6596 -5.9635 3.8546 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8677 -4.8151 3.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2101 -4.8439 3.2401 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0048 -3.5771 4.7450 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8559 -3.8758 6.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3615 -2.9717 4.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0057 -2.6189 4.2583 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3888 -2.8200 4.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8503 -3.8177 4.9452 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2910 -1.8460 3.7501 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1207 -0.4014 4.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0220 0.4373 3.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0021 1.8648 3.6474 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8443 2.7178 2.8567 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2777 2.2774 4.5825 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6733 -2.2300 3.9768 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6921 -1.6265 4.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5877 -0.5854 5.3495 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0803 -2.2950 4.6629 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3726 -2.9908 5.9221 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0518 -1.1984 4.4661 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2116 -0.6532 3.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4366 -1.1954 2.2811 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0001782 (Trichovirin II 2a)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 -5.066 2.383 0.729 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.233 1.439 -0.008 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.270 0.533 0.737 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.973 -0.339 1.754 0.00 0.00 C+0 HETATM 5 N UNK 0 -2.698 -0.293 -0.296 0.00 0.00 N+0 HETATM 6 C UNK 0 -1.864 -1.423 -0.214 0.00 0.00 C+0 HETATM 7 O UNK 0 -1.424 -1.937 0.833 0.00 0.00 O+0 HETATM 8 C UNK 0 -1.486 -2.079 -1.512 0.00 0.00 C+0 HETATM 9 N UNK 0 -0.750 -3.275 -1.461 0.00 0.00 N+0 HETATM 10 C UNK 0 -1.252 -4.399 -0.741 0.00 0.00 C+0 HETATM 11 O UNK 0 -2.336 -4.203 -0.125 0.00 0.00 O+0 HETATM 12 C UNK 0 -0.612 -5.709 -0.681 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.306 -6.709 -1.600 0.00 0.00 C+0 HETATM 14 C UNK 0 0.822 -5.622 -1.262 0.00 0.00 C+0 HETATM 15 N UNK 0 -0.496 -6.265 0.624 0.00 0.00 N+0 HETATM 16 C UNK 0 -1.485 -6.397 1.573 0.00 0.00 C+0 HETATM 17 O UNK 0 -2.658 -6.045 1.445 0.00 0.00 O+0 HETATM 18 C UNK 0 -1.153 -7.014 2.940 0.00 0.00 C+0 HETATM 19 N UNK 0 -1.660 -5.963 3.855 0.00 0.00 N+0 HETATM 20 C UNK 0 -0.868 -4.815 3.972 0.00 0.00 C+0 HETATM 21 O UNK 0 0.210 -4.844 3.240 0.00 0.00 O+0 HETATM 22 C UNK 0 -1.005 -3.577 4.745 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.856 -3.876 6.200 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.361 -2.972 4.491 0.00 0.00 C+0 HETATM 25 N UNK 0 0.006 -2.619 4.258 0.00 0.00 N+0 HETATM 26 C UNK 0 1.389 -2.820 4.360 0.00 0.00 C+0 HETATM 27 O UNK 0 1.850 -3.818 4.945 0.00 0.00 O+0 HETATM 28 C UNK 0 2.291 -1.846 3.750 0.00 0.00 C+0 HETATM 29 C UNK 0 2.121 -0.401 4.176 0.00 0.00 C+0 HETATM 30 C UNK 0 3.022 0.437 3.303 0.00 0.00 C+0 HETATM 31 C UNK 0 3.002 1.865 3.647 0.00 0.00 C+0 HETATM 32 N UNK 0 3.844 2.718 2.857 0.00 0.00 N+0 HETATM 33 O UNK 0 2.278 2.277 4.582 0.00 0.00 O+0 HETATM 34 N UNK 0 3.673 -2.230 3.977 0.00 0.00 N+0 HETATM 35 C UNK 0 4.692 -1.627 4.694 0.00 0.00 C+0 HETATM 36 O UNK 0 4.588 -0.585 5.349 0.00 0.00 O+0 HETATM 37 C UNK 0 6.080 -2.295 4.663 0.00 0.00 C+0 HETATM 38 C UNK 0 6.373 -2.991 5.922 0.00 0.00 C+0 HETATM 39 N UNK 0 7.052 -1.198 4.466 0.00 0.00 N+0 HETATM 40 C UNK 0 7.212 -0.653 3.180 0.00 0.00 C+0 HETATM 41 O UNK 0 6.437 -1.195 2.281 0.00 0.00 O+0 HETATM 42 C UNK 0 8.087 0.403 2.710 0.00 0.00 C+0 HETATM 43 C UNK 0 9.271 -0.195 1.904 0.00 0.00 C+0 HETATM 44 C UNK 0 10.160 -1.091 2.706 0.00 0.00 C+0 HETATM 45 C UNK 0 9.556 -2.315 3.280 0.00 0.00 C+0 HETATM 46 C UNK 0 11.328 -1.460 1.784 0.00 0.00 C+0 HETATM 47 N UNK 0 7.438 1.359 1.865 0.00 0.00 N+0 HETATM 48 C UNK 0 7.484 1.465 0.495 0.00 0.00 C+0 HETATM 49 O UNK 0 8.138 0.671 -0.225 0.00 0.00 O+0 HETATM 50 C UNK 0 6.762 2.527 -0.284 0.00 0.00 C+0 HETATM 51 C UNK 0 7.915 3.373 -0.935 0.00 0.00 C+0 HETATM 52 N UNK 0 6.050 1.975 -1.392 0.00 0.00 N+0 HETATM 53 C UNK 0 5.156 2.768 -2.136 0.00 0.00 C+0 HETATM 54 O UNK 0 4.979 3.997 -1.855 0.00 0.00 O+0 HETATM 55 C UNK 0 4.346 2.275 -3.292 0.00 0.00 C+0 HETATM 56 N UNK 0 4.517 0.900 -3.576 0.00 0.00 N+0 HETATM 57 C UNK 0 5.740 0.320 -3.969 0.00 0.00 C+0 HETATM 58 O UNK 0 6.809 0.924 -4.138 0.00 0.00 O+0 HETATM 59 C UNK 0 5.724 -1.173 -4.195 0.00 0.00 C+0 HETATM 60 C UNK 0 5.218 -1.843 -2.919 0.00 0.00 C+0 HETATM 61 C UNK 0 4.750 -1.479 -5.295 0.00 0.00 C+0 HETATM 62 N UNK 0 7.067 -1.624 -4.449 0.00 0.00 N+0 HETATM 63 C UNK 0 7.299 -2.997 -4.678 0.00 0.00 C+0 HETATM 64 C UNK 0 8.677 -3.470 -4.919 0.00 0.00 C+0 HETATM 65 O UNK 0 6.370 -3.806 -4.676 0.00 0.00 O+0 HETATM 66 C UNK 0 -1.842 -8.297 3.029 0.00 0.00 C+0 HETATM 67 C UNK 0 -1.620 -9.036 4.331 0.00 0.00 C+0 HETATM 68 C UNK 0 -3.313 -8.248 2.653 0.00 0.00 C+0 HETATM 69 C UNK 0 -2.216 1.345 1.395 0.00 0.00 C+0 HETATM 70 O UNK 0 -1.031 1.168 1.030 0.00 0.00 O+0 HETATM 71 N UNK 0 -2.531 2.278 2.383 0.00 0.00 N+0 HETATM 72 C UNK 0 -1.786 3.189 3.162 0.00 0.00 C+0 HETATM 73 C UNK 0 -2.752 4.080 3.940 0.00 0.00 C+0 HETATM 74 C UNK 0 -1.246 2.281 4.361 0.00 0.00 C+0 HETATM 75 C UNK 0 -0.580 3.810 2.678 0.00 0.00 C+0 HETATM 76 O UNK 0 0.266 2.998 2.109 0.00 0.00 O+0 HETATM 77 N UNK 0 -0.132 5.131 2.708 0.00 0.00 N+0 HETATM 78 C UNK 0 1.244 5.527 2.328 0.00 0.00 C+0 HETATM 79 C UNK 0 1.603 6.406 3.537 0.00 0.00 C+0 HETATM 80 C UNK 0 0.292 7.035 3.898 0.00 0.00 C+0 HETATM 81 C UNK 0 -0.749 6.383 2.986 0.00 0.00 C+0 HETATM 82 C UNK 0 -0.863 7.186 1.696 0.00 0.00 C+0 HETATM 83 O UNK 0 -1.020 8.399 1.784 0.00 0.00 O+0 HETATM 84 N UNK 0 -0.777 6.477 0.525 0.00 0.00 N+0 HETATM 85 C UNK 0 -0.816 7.018 -0.854 0.00 0.00 C+0 HETATM 86 C UNK 0 0.442 6.597 -1.494 0.00 0.00 C+0 HETATM 87 C UNK 0 0.748 7.064 -2.869 0.00 0.00 C+0 HETATM 88 C UNK 0 2.101 6.445 -3.247 0.00 0.00 C+0 HETATM 89 C UNK 0 1.005 8.591 -2.874 0.00 0.00 C+0 HETATM 90 C UNK 0 -2.074 6.447 -1.390 0.00 0.00 C+0 HETATM 91 O UNK 0 -3.108 6.650 -0.642 0.00 0.00 O+0 HETATM 92 N UNK 0 -2.300 5.723 -2.552 0.00 0.00 N+0 HETATM 93 C UNK 0 -3.649 5.225 -2.877 0.00 0.00 C+0 HETATM 94 C UNK 0 -4.525 6.342 -3.294 0.00 0.00 C+0 HETATM 95 C UNK 0 -4.251 4.673 -1.576 0.00 0.00 C+0 HETATM 96 C UNK 0 -3.560 4.143 -3.868 0.00 0.00 C+0 HETATM 97 O UNK 0 -2.477 4.080 -4.530 0.00 0.00 O+0 HETATM 98 N UNK 0 -4.609 3.225 -4.055 0.00 0.00 N+0 HETATM 99 C UNK 0 -4.572 2.107 -4.970 0.00 0.00 C+0 HETATM 100 C UNK 0 -4.539 2.441 -6.410 0.00 0.00 C+0 HETATM 101 C UNK 0 -3.301 1.264 -4.688 0.00 0.00 C+0 HETATM 102 C UNK 0 -5.688 1.197 -4.636 0.00 0.00 C+0 HETATM 103 O UNK 0 -6.735 1.737 -4.165 0.00 0.00 O+0 HETATM 104 N UNK 0 -5.642 -0.217 -4.799 0.00 0.00 N+0 HETATM 105 C UNK 0 -6.818 -0.962 -4.374 0.00 0.00 C+0 HETATM 106 C UNK 0 -7.112 -2.082 -5.293 0.00 0.00 C+0 HETATM 107 C UNK 0 -5.985 -3.093 -5.390 0.00 0.00 C+0 HETATM 108 C UNK 0 -6.426 -4.165 -6.330 0.00 0.00 C+0 HETATM 109 N UNK 0 -5.577 -5.317 -6.437 0.00 0.00 N+0 HETATM 110 O UNK 0 -7.465 -4.088 -6.991 0.00 0.00 O+0 HETATM 111 C UNK 0 -6.529 -1.438 -2.974 0.00 0.00 C+0 HETATM 112 O UNK 0 -5.385 -1.184 -2.507 0.00 0.00 O+0 HETATM 113 N UNK 0 -7.458 -2.138 -2.176 0.00 0.00 N+0 HETATM 114 C UNK 0 -7.093 -2.547 -0.858 0.00 0.00 C+0 HETATM 115 C UNK 0 -7.345 -4.001 -0.656 0.00 0.00 C+0 HETATM 116 O UNK 0 -6.543 -4.684 -1.604 0.00 0.00 O+0 HETATM 117 C UNK 0 -7.623 -1.644 0.221 0.00 0.00 C+0 HETATM 118 C UNK 0 -9.099 -1.497 0.284 0.00 0.00 C+0 HETATM 119 C UNK 0 -9.374 -0.519 1.442 0.00 0.00 C+0 HETATM 120 C UNK 0 -9.851 -2.751 0.619 0.00 0.00 C+0 HETATM 121 H UNK 0 -4.644 3.384 0.958 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.960 2.684 0.047 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.609 2.008 1.622 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.623 1.997 -0.781 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.894 0.782 -0.662 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.904 0.134 2.060 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.107 -1.366 1.356 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.306 -0.413 2.633 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.950 0.020 -1.304 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.935 -1.282 -2.106 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.426 -2.243 -2.089 0.00 0.00 H+0 HETATM 132 H UNK 0 0.168 -3.376 -1.935 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.888 -7.688 -1.381 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.416 -6.656 -1.499 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.008 -6.440 -2.647 0.00 0.00 H+0 HETATM 136 H UNK 0 1.348 -6.523 -0.888 0.00 0.00 H+0 HETATM 137 H UNK 0 1.264 -4.750 -0.754 0.00 0.00 H+0 HETATM 138 H UNK 0 0.786 -5.536 -2.350 0.00 0.00 H+0 HETATM 139 H UNK 0 0.476 -6.635 0.938 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.070 -7.082 2.961 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.532 -6.085 4.358 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.742 -4.965 6.417 0.00 0.00 H+0 HETATM 143 H UNK 0 0.079 -3.353 6.545 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.702 -3.409 6.746 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.393 -1.884 4.728 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.564 -3.063 3.401 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.159 -3.542 5.017 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.362 -1.759 3.825 0.00 0.00 H+0 HETATM 149 H UNK 0 2.121 -1.807 2.638 0.00 0.00 H+0 HETATM 150 H UNK 0 2.363 -0.210 5.229 0.00 0.00 H+0 HETATM 151 H UNK 0 1.076 -0.056 3.954 0.00 0.00 H+0 HETATM 152 H UNK 0 4.013 0.090 3.096 0.00 0.00 H+0 HETATM 153 H UNK 0 2.487 0.373 2.269 0.00 0.00 H+0 HETATM 154 H UNK 0 3.771 2.605 1.819 0.00 0.00 H+0 HETATM 155 H UNK 0 4.498 3.414 3.220 0.00 0.00 H+0 HETATM 156 H UNK 0 3.921 -3.166 3.491 0.00 0.00 H+0 HETATM 157 H UNK 0 6.102 -2.921 3.764 0.00 0.00 H+0 HETATM 158 H UNK 0 5.591 -2.740 6.703 0.00 0.00 H+0 HETATM 159 H UNK 0 7.342 -2.653 6.407 0.00 0.00 H+0 HETATM 160 H UNK 0 6.468 -4.102 5.835 0.00 0.00 H+0 HETATM 161 H UNK 0 7.576 -0.865 5.269 0.00 0.00 H+0 HETATM 162 H UNK 0 8.564 0.980 3.555 0.00 0.00 H+0 HETATM 163 H UNK 0 9.837 0.575 1.390 0.00 0.00 H+0 HETATM 164 H UNK 0 8.811 -0.888 1.119 0.00 0.00 H+0 HETATM 165 H UNK 0 10.637 -0.535 3.564 0.00 0.00 H+0 HETATM 166 H UNK 0 9.505 -2.297 4.411 0.00 0.00 H+0 HETATM 167 H UNK 0 10.330 -3.147 3.108 0.00 0.00 H+0 HETATM 168 H UNK 0 8.651 -2.688 2.807 0.00 0.00 H+0 HETATM 169 H UNK 0 11.069 -2.402 1.262 0.00 0.00 H+0 HETATM 170 H UNK 0 12.195 -1.682 2.442 0.00 0.00 H+0 HETATM 171 H UNK 0 11.502 -0.659 1.069 0.00 0.00 H+0 HETATM 172 H UNK 0 6.835 2.075 2.386 0.00 0.00 H+0 HETATM 173 H UNK 0 6.192 3.244 0.274 0.00 0.00 H+0 HETATM 174 H UNK 0 8.203 2.874 -1.872 0.00 0.00 H+0 HETATM 175 H UNK 0 7.542 4.371 -1.161 0.00 0.00 H+0 HETATM 176 H UNK 0 8.766 3.373 -0.242 0.00 0.00 H+0 HETATM 177 H UNK 0 6.188 0.978 -1.620 0.00 0.00 H+0 HETATM 178 H UNK 0 3.273 2.496 -3.035 0.00 0.00 H+0 HETATM 179 H UNK 0 4.551 2.956 -4.167 0.00 0.00 H+0 HETATM 180 H UNK 0 3.677 0.247 -3.484 0.00 0.00 H+0 HETATM 181 H UNK 0 4.316 -2.420 -3.147 0.00 0.00 H+0 HETATM 182 H UNK 0 5.979 -2.519 -2.478 0.00 0.00 H+0 HETATM 183 H UNK 0 4.902 -1.058 -2.186 0.00 0.00 H+0 HETATM 184 H UNK 0 3.862 -2.052 -4.945 0.00 0.00 H+0 HETATM 185 H UNK 0 5.209 -1.961 -6.180 0.00 0.00 H+0 HETATM 186 H UNK 0 4.337 -0.513 -5.662 0.00 0.00 H+0 HETATM 187 H UNK 0 7.843 -0.937 -4.462 0.00 0.00 H+0 HETATM 188 H UNK 0 9.401 -2.861 -4.334 0.00 0.00 H+0 HETATM 189 H UNK 0 8.810 -4.552 -4.696 0.00 0.00 H+0 HETATM 190 H UNK 0 8.894 -3.329 -5.995 0.00 0.00 H+0 HETATM 191 H UNK 0 -1.385 -8.972 2.240 0.00 0.00 H+0 HETATM 192 H UNK 0 -2.626 -9.344 4.740 0.00 0.00 H+0 HETATM 193 H UNK 0 -1.044 -9.973 4.214 0.00 0.00 H+0 HETATM 194 H UNK 0 -1.076 -8.418 5.081 0.00 0.00 H+0 HETATM 195 H UNK 0 -3.453 -8.247 1.532 0.00 0.00 H+0 HETATM 196 H UNK 0 -3.807 -9.192 2.999 0.00 0.00 H+0 HETATM 197 H UNK 0 -3.813 -7.327 3.010 0.00 0.00 H+0 HETATM 198 H UNK 0 -3.606 2.260 2.637 0.00 0.00 H+0 HETATM 199 H UNK 0 -3.588 3.441 4.341 0.00 0.00 H+0 HETATM 200 H UNK 0 -3.250 4.747 3.217 0.00 0.00 H+0 HETATM 201 H UNK 0 -2.273 4.657 4.720 0.00 0.00 H+0 HETATM 202 H UNK 0 -0.636 1.495 3.923 0.00 0.00 H+0 HETATM 203 H UNK 0 -0.610 2.977 4.923 0.00 0.00 H+0 HETATM 204 H UNK 0 -2.101 1.976 4.968 0.00 0.00 H+0 HETATM 205 H UNK 0 1.920 4.675 2.354 0.00 0.00 H+0 HETATM 206 H UNK 0 1.302 6.154 1.450 0.00 0.00 H+0 HETATM 207 H UNK 0 2.014 5.775 4.363 0.00 0.00 H+0 HETATM 208 H UNK 0 2.366 7.156 3.225 0.00 0.00 H+0 HETATM 209 H UNK 0 0.025 6.883 4.965 0.00 0.00 H+0 HETATM 210 H UNK 0 0.328 8.116 3.691 0.00 0.00 H+0 HETATM 211 H UNK 0 -1.680 6.431 3.504 0.00 0.00 H+0 HETATM 212 H UNK 0 -0.689 5.412 0.528 0.00 0.00 H+0 HETATM 213 H UNK 0 -0.866 8.109 -0.784 0.00 0.00 H+0 HETATM 214 H UNK 0 0.595 5.476 -1.388 0.00 0.00 H+0 HETATM 215 H UNK 0 1.289 6.996 -0.841 0.00 0.00 H+0 HETATM 216 H UNK 0 0.034 6.890 -3.640 0.00 0.00 H+0 HETATM 217 H UNK 0 2.079 5.341 -3.171 0.00 0.00 H+0 HETATM 218 H UNK 0 2.869 6.773 -2.509 0.00 0.00 H+0 HETATM 219 H UNK 0 2.402 6.739 -4.246 0.00 0.00 H+0 HETATM 220 H UNK 0 1.416 8.904 -1.892 0.00 0.00 H+0 HETATM 221 H UNK 0 -0.005 9.037 -2.954 0.00 0.00 H+0 HETATM 222 H UNK 0 1.614 8.888 -3.733 0.00 0.00 H+0 HETATM 223 H UNK 0 -1.563 5.484 -3.216 0.00 0.00 H+0 HETATM 224 H UNK 0 -4.625 7.067 -2.439 0.00 0.00 H+0 HETATM 225 H UNK 0 -4.100 6.916 -4.173 0.00 0.00 H+0 HETATM 226 H UNK 0 -5.546 5.988 -3.529 0.00 0.00 H+0 HETATM 227 H UNK 0 -4.771 3.746 -1.820 0.00 0.00 H+0 HETATM 228 H UNK 0 -4.975 5.377 -1.177 0.00 0.00 H+0 HETATM 229 H UNK 0 -3.431 4.404 -0.873 0.00 0.00 H+0 HETATM 230 H UNK 0 -5.505 3.363 -3.511 0.00 0.00 H+0 HETATM 231 H UNK 0 -4.346 1.483 -6.970 0.00 0.00 H+0 HETATM 232 H UNK 0 -3.750 3.147 -6.705 0.00 0.00 H+0 HETATM 233 H UNK 0 -5.561 2.752 -6.782 0.00 0.00 H+0 HETATM 234 H UNK 0 -3.317 0.838 -3.688 0.00 0.00 H+0 HETATM 235 H UNK 0 -2.430 1.875 -4.939 0.00 0.00 H+0 HETATM 236 H UNK 0 -3.326 0.453 -5.472 0.00 0.00 H+0 HETATM 237 H UNK 0 -4.866 -0.750 -5.183 0.00 0.00 H+0 HETATM 238 H UNK 0 -7.701 -0.308 -4.259 0.00 0.00 H+0 HETATM 239 H UNK 0 -7.261 -1.690 -6.326 0.00 0.00 H+0 HETATM 240 H UNK 0 -8.029 -2.647 -5.027 0.00 0.00 H+0 HETATM 241 H UNK 0 -5.079 -2.640 -5.854 0.00 0.00 H+0 HETATM 242 H UNK 0 -5.776 -3.489 -4.385 0.00 0.00 H+0 HETATM 243 H UNK 0 -4.706 -5.398 -5.891 0.00 0.00 H+0 HETATM 244 H UNK 0 -5.862 -6.066 -7.082 0.00 0.00 H+0 HETATM 245 H UNK 0 -8.395 -2.348 -2.552 0.00 0.00 H+0 HETATM 246 H UNK 0 -5.951 -2.434 -0.748 0.00 0.00 H+0 HETATM 247 H UNK 0 -6.978 -4.281 0.353 0.00 0.00 H+0 HETATM 248 H UNK 0 -8.370 -4.338 -0.856 0.00 0.00 H+0 HETATM 249 H UNK 0 -6.895 -4.455 -2.508 0.00 0.00 H+0 HETATM 250 H UNK 0 -7.289 -2.086 1.203 0.00 0.00 H+0 HETATM 251 H UNK 0 -7.124 -0.651 0.138 0.00 0.00 H+0 HETATM 252 H UNK 0 -9.538 -1.000 -0.609 0.00 0.00 H+0 HETATM 253 H UNK 0 -8.627 -0.610 2.231 0.00 0.00 H+0 HETATM 254 H UNK 0 -9.365 0.529 1.053 0.00 0.00 H+0 HETATM 255 H UNK 0 -10.377 -0.715 1.874 0.00 0.00 H+0 HETATM 256 H UNK 0 -9.208 -3.444 1.181 0.00 0.00 H+0 HETATM 257 H UNK 0 -10.358 -3.192 -0.265 0.00 0.00 H+0 HETATM 258 H UNK 0 -10.700 -2.474 1.310 0.00 0.00 H+0 CONECT 1 2 121 122 123 CONECT 2 1 3 124 125 CONECT 3 2 4 5 69 CONECT 4 3 126 127 128 CONECT 5 3 6 129 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 130 131 CONECT 9 8 10 132 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 14 15 CONECT 13 12 133 134 135 CONECT 14 12 136 137 138 CONECT 15 12 16 139 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 66 140 CONECT 19 18 20 141 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 24 25 CONECT 23 22 142 143 144 CONECT 24 22 145 146 147 CONECT 25 22 26 148 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 34 149 CONECT 29 28 30 150 151 CONECT 30 29 31 152 153 CONECT 31 30 32 33 CONECT 32 31 154 155 CONECT 33 31 CONECT 34 28 35 156 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 39 157 CONECT 38 37 158 159 160 CONECT 39 37 40 161 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 47 162 CONECT 43 42 44 163 164 CONECT 44 43 45 46 165 CONECT 45 44 166 167 168 CONECT 46 44 169 170 171 CONECT 47 42 48 172 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 52 173 CONECT 51 50 174 175 176 CONECT 52 50 53 177 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 178 179 CONECT 56 55 57 180 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 61 62 CONECT 60 59 181 182 183 CONECT 61 59 184 185 186 CONECT 62 59 63 187 CONECT 63 62 64 65 CONECT 64 63 188 189 190 CONECT 65 63 CONECT 66 18 67 68 191 CONECT 67 66 192 193 194 CONECT 68 66 195 196 197 CONECT 69 3 70 71 CONECT 70 69 CONECT 71 69 72 198 CONECT 72 71 73 74 75 CONECT 73 72 199 200 201 CONECT 74 72 202 203 204 CONECT 75 72 76 77 CONECT 76 75 CONECT 77 75 78 81 CONECT 78 77 79 205 206 CONECT 79 78 80 207 208 CONECT 80 79 81 209 210 CONECT 81 80 82 77 211 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 85 212 CONECT 85 84 86 90 213 CONECT 86 85 87 214 215 CONECT 87 86 88 89 216 CONECT 88 87 217 218 219 CONECT 89 87 220 221 222 CONECT 90 85 91 92 CONECT 91 90 CONECT 92 90 93 223 CONECT 93 92 94 95 96 CONECT 94 93 224 225 226 CONECT 95 93 227 228 229 CONECT 96 93 97 98 CONECT 97 96 CONECT 98 96 99 230 CONECT 99 98 100 101 102 CONECT 100 99 231 232 233 CONECT 101 99 234 235 236 CONECT 102 99 103 104 CONECT 103 102 CONECT 104 102 105 237 CONECT 105 104 106 111 238 CONECT 106 105 107 239 240 CONECT 107 106 108 241 242 CONECT 108 107 109 110 CONECT 109 108 243 244 CONECT 110 108 CONECT 111 105 112 113 CONECT 112 111 CONECT 113 111 114 245 CONECT 114 113 115 117 246 CONECT 115 114 116 247 248 CONECT 116 115 249 CONECT 117 114 118 250 251 CONECT 118 117 119 120 252 CONECT 119 118 253 254 255 CONECT 120 118 256 257 258 CONECT 121 1 CONECT 122 1 CONECT 123 1 CONECT 124 2 CONECT 125 2 CONECT 126 4 CONECT 127 4 CONECT 128 4 CONECT 129 5 CONECT 130 8 CONECT 131 8 CONECT 132 9 CONECT 133 13 CONECT 134 13 CONECT 135 13 CONECT 136 14 CONECT 137 14 CONECT 138 14 CONECT 139 15 CONECT 140 18 CONECT 141 19 CONECT 142 23 CONECT 143 23 CONECT 144 23 CONECT 145 24 CONECT 146 24 CONECT 147 24 CONECT 148 25 CONECT 149 28 CONECT 150 29 CONECT 151 29 CONECT 152 30 CONECT 153 30 CONECT 154 32 CONECT 155 32 CONECT 156 34 CONECT 157 37 CONECT 158 38 CONECT 159 38 CONECT 160 38 CONECT 161 39 CONECT 162 42 CONECT 163 43 CONECT 164 43 CONECT 165 44 CONECT 166 45 CONECT 167 45 CONECT 168 45 CONECT 169 46 CONECT 170 46 CONECT 171 46 CONECT 172 47 CONECT 173 50 CONECT 174 51 CONECT 175 51 CONECT 176 51 CONECT 177 52 CONECT 178 55 CONECT 179 55 CONECT 180 56 CONECT 181 60 CONECT 182 60 CONECT 183 60 CONECT 184 61 CONECT 185 61 CONECT 186 61 CONECT 187 62 CONECT 188 64 CONECT 189 64 CONECT 190 64 CONECT 191 66 CONECT 192 67 CONECT 193 67 CONECT 194 67 CONECT 195 68 CONECT 196 68 CONECT 197 68 CONECT 198 71 CONECT 199 73 CONECT 200 73 CONECT 201 73 CONECT 202 74 CONECT 203 74 CONECT 204 74 CONECT 205 78 CONECT 206 78 CONECT 207 79 CONECT 208 79 CONECT 209 80 CONECT 210 80 CONECT 211 81 CONECT 212 84 CONECT 213 85 CONECT 214 86 CONECT 215 86 CONECT 216 87 CONECT 217 88 CONECT 218 88 CONECT 219 88 CONECT 220 89 CONECT 221 89 CONECT 222 89 CONECT 223 92 CONECT 224 94 CONECT 225 94 CONECT 226 94 CONECT 227 95 CONECT 228 95 CONECT 229 95 CONECT 230 98 CONECT 231 100 CONECT 232 100 CONECT 233 100 CONECT 234 101 CONECT 235 101 CONECT 236 101 CONECT 237 104 CONECT 238 105 CONECT 239 106 CONECT 240 106 CONECT 241 107 CONECT 242 107 CONECT 243 109 CONECT 244 109 CONECT 245 113 CONECT 246 114 CONECT 247 115 CONECT 248 115 CONECT 249 116 CONECT 250 117 CONECT 251 117 CONECT 252 118 CONECT 253 119 CONECT 254 119 CONECT 255 119 CONECT 256 120 CONECT 257 120 CONECT 258 120 MASTER 0 0 0 0 0 0 0 0 258 0 516 0 END SMILES for NP0001782 (Trichovirin II 2a)[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@@]([H])(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])C([H])([H])C(=O)N([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])([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 NP0001782 (Trichovirin II 2a)InChI=1S/C79H138N20O21/c1-26-79(25,71(119)98-78(23,24)72(120)99-33-27-28-52(99)64(112)89-51(36-42(6)7)63(111)95-77(21,22)70(118)97-76(19,20)68(116)90-48(29-31-53(80)102)60(108)86-47(39-100)34-40(2)3)93-56(105)38-83-67(115)74(15,16)96-65(113)57(43(8)9)91-69(117)75(17,18)94-62(110)49(30-32-54(81)103)87-59(107)45(11)85-61(109)50(35-41(4)5)88-58(106)44(10)84-55(104)37-82-66(114)73(13,14)92-46(12)101/h40-45,47-52,57,100H,26-39H2,1-25H3,(H2,80,102)(H2,81,103)(H,82,114)(H,83,115)(H,84,104)(H,85,109)(H,86,108)(H,87,107)(H,88,106)(H,89,112)(H,90,116)(H,91,117)(H,92,101)(H,93,105)(H,94,110)(H,95,111)(H,96,113)(H,97,118)(H,98,119)/t44-,45+,47+,48+,49-,50-,51+,52+,57+,79-/m1/s1 3D Structure for NP0001782 (Trichovirin II 2a) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C79H138N20O21 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1704.0920 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1703.03454 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-N-(1-{[(1S)-1-({1-[({[(1R)-1-({1-[(2S)-2-{[(1S)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(2S)-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-methylethyl)-2-[(2S)-2-[(2R)-2-[(2R)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]propanamido]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-N-(1-{[(1S)-1-({1-[({[(1R)-1-({1-[(2S)-2-{[(1S)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(2S)-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-methylethyl)-2-[(2S)-2-[(2R)-2-[(2R)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]propanamido]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)(NC(=O)CNC(=O)C(C)(C)NC(=O)C(NC(=O)C(C)(C)NC(=O)C(CCC(N)=O)NC(=O)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/C79H138N20O21/c1-26-79(25,71(119)98-78(23,24)72(120)99-33-27-28-52(99)64(112)89-51(36-42(6)7)63(111)95-77(21,22)70(118)97-76(19,20)68(116)90-48(29-31-53(80)102)60(108)86-47(39-100)34-40(2)3)93-56(105)38-83-67(115)74(15,16)96-65(113)57(43(8)9)91-69(117)75(17,18)94-62(110)49(30-32-54(81)103)87-59(107)45(11)85-61(109)50(35-41(4)5)88-58(106)44(10)84-55(104)37-82-66(114)73(13,14)92-46(12)101/h40-45,47-52,57,100H,26-39H2,1-25H3,(H2,80,102)(H2,81,103)(H,82,114)(H,83,115)(H,84,104)(H,85,109)(H,86,108)(H,87,107)(H,88,106)(H,89,112)(H,90,116)(H,91,117)(H,92,101)(H,93,105)(H,94,110)(H,95,111)(H,96,113)(H,97,118)(H,98,119) | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FRMSIDSPFCHFDF-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 | NPA011829 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444826 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586390 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||
