Showing NP-Card for Trichovirin II 4b (NP0001787)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-10-21 16:37:39 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:16 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0001787 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trichovirin II 4b | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 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-methylethyl)pentanediimidic acid belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Trichovirin II 4b 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)-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-methylethyl)pentanediimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0001787 (Trichovirin II 4b)
Mrv1652307012117053D
261261 0 0 0 0 999 V2000
-4.4874 1.7164 -1.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3571 1.1868 -0.6982 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.6389 0.0587 0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3126 -1.0698 0.2165 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3726 1.0327 -0.0696 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3909 1.8705 -0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9267 2.0641 0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4009 0.5280 -0.9196 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6664 0.1332 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
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-18.3004 2.9387 2.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
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121260 1 0 0 0 0
121261 1 0 0 0 0
M END
3D MOL for NP0001787 (Trichovirin II 4b)
RDKit 3D
261261 0 0 0 0 0 0 0 0999 V2000
-4.4874 1.7164 -1.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3571 1.1868 -0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2116 0.2715 2.0615 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6389 0.0587 0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3126 -1.0698 0.2165 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3726 1.0327 -0.0696 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3909 1.8705 -0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9267 2.0641 0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4009 0.5280 -0.9196 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6664 0.1332 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9411 0.2103 0.7511 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6665 -0.3456 -1.4660 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9495 0.2734 -1.2930 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2271 -0.2912 -1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.3343 1.7543 -2.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3942 1.2352 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
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17.6586 -0.7146 2.6341 N 0 0 0 0 0 0 0 0 0 0 0 0
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18.2817 1.6450 2.1196 C 0 0 2 0 0 0 0 0 0 0 0 0
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18.8301 2.4559 1.0450 N 0 0 0 0 0 0 0 0 0 0 0 0
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18.5069 4.4140 2.2266 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4561 4.7384 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0337 3.9866 -0.9964 N 0 0 0 0 0 0 0 0 0 0 0 0
21.2009 3.2072 -0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6591 3.2240 0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0
21.9178 2.3967 -1.7193 C 0 0 2 0 0 0 0 0 0 0 0 0
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25.9589 3.7951 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
26.0864 2.2481 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
25.3100 2.3562 0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2754 -0.7217 -3.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7540 1.6040 -3.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7849 2.0088 -2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0007 1.3793 -3.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6486 -1.6656 -3.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9462 0.1129 -3.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
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-21.0238 3.2171 -1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
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22 20 1 1
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26 28 1 0
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37 35 1 6
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41 42 2 0
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60 58 1 1
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63 64 1 0
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64 66 2 0
18 67 1 0
67 68 1 0
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3 70 1 6
70 71 2 0
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76 77 2 0
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97 98 2 0
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100101 1 0
100102 1 0
100103 1 6
103104 2 0
103105 1 0
105106 1 0
106107 1 0
107108 1 0
108109 1 0
109110 1 0
109111 2 0
106112 1 0
112113 2 0
112114 1 0
114115 1 0
115116 1 0
116117 1 0
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118119 1 0
119120 1 0
119121 1 0
82 78 1 0
1122 1 0
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1124 1 0
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5130 1 0
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23144 1 0
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25149 1 0
28150 1 1
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30153 1 0
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32155 1 0
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34157 1 0
38158 1 0
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40164 1 0
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61184 1 0
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62187 1 0
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65191 1 0
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80211 1 0
81212 1 0
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82214 1 1
85215 1 0
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116251 1 0
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118253 1 0
118254 1 0
119255 1 1
120256 1 0
120257 1 0
120258 1 0
121259 1 0
121260 1 0
121261 1 0
M END
3D SDF for NP0001787 (Trichovirin II 4b)
Mrv1652307012117053D
261261 0 0 0 0 999 V2000
-4.4874 1.7164 -1.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3571 1.1868 -0.6982 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5988 0.3207 0.4934 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4701 1.0762 1.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2944 0.1630 1.1794 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0193 -0.6623 2.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8370 -1.4179 2.8046 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5954 -0.6265 2.8249 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2116 0.2715 2.0615 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6389 0.0587 0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3126 -1.0698 0.2165 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3726 1.0327 -0.0696 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3909 1.8705 -0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9267 2.0641 0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4009 0.5280 -0.9196 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6664 0.1332 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9411 0.2103 0.7511 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6665 -0.3456 -1.4660 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9495 0.2734 -1.2930 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2271 -0.2912 -1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3866 -1.5185 -1.1766 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4280 0.6111 -1.0221 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3343 1.7543 -2.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3942 1.2352 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6883 -0.0336 -1.1671 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2401 -1.0564 -0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6046 -1.4890 0.6072 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5811 -1.6065 -0.6706 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7742 -1.8980 -2.1231 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8781 -2.8669 -2.7822 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9114 -4.2511 -2.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9510 -5.1785 -2.8020 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7949 -4.6478 -1.5548 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0457 -2.5926 0.2345 N 0 0 0 0 0 0 0 0 0 0 0 0
13.4299 -2.6675 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1995 -1.8442 0.0705 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9723 -3.6509 1.5570 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2722 -3.3702 2.8984 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6132 -5.0748 1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3857 -3.5267 1.7633 N 0 0 0 0 0 0 0 0 0 0 0 0
15.9839 -2.3205 2.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1881 -1.3371 2.4035 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4372 -2.1359 2.4427 C 0 0 1 0 0 0 0 0 0 0 0 0
18.1859 -2.6528 1.2555 C 0 0 2 0 0 0 0 0 0 0 0 0
19.6513 -2.5727 1.4814 C 0 0 2 0 0 0 0 0 0 0 0 0
20.4021 -3.0728 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0036 -3.6051 2.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6586 -0.7146 2.6341 N 0 0 0 0 0 0 0 0 0 0 0 0
18.1416 0.2257 1.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4745 -0.0748 0.5601 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2817 1.6450 2.1196 C 0 0 2 0 0 0 0 0 0 0 0 0
16.8174 2.1695 2.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8301 2.4559 1.0450 N 0 0 0 0 0 0 0 0 0 0 0 0
18.9128 3.8634 1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5069 4.4140 2.2266 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4561 4.7384 0.1215 C 0 0 2 0 0 0 0 0 0 0 0 0
20.0337 3.9866 -0.9964 N 0 0 0 0 0 0 0 0 0 0 0 0
21.2009 3.2072 -0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6591 3.2240 0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0
21.9178 2.3967 -1.7193 C 0 0 2 0 0 0 0 0 0 0 0 0
22.0522 3.0763 -3.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2139 1.0599 -1.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2189 2.0482 -1.1295 N 0 0 0 0 0 0 0 0 0 0 0 0
24.0935 3.1172 -0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4033 2.8325 -0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7324 4.3047 -1.0144 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1781 -0.1226 -2.8852 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9170 1.3038 -3.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2256 -0.7266 -3.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2487 -0.9458 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6230 -2.0111 0.4375 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5307 -0.9668 -0.3397 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4284 -2.0166 -0.6971 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6362 -1.6074 -1.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6126 -2.9017 -1.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7043 -2.9071 0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6028 -3.4536 0.9125 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8344 -3.2747 1.0957 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9661 -4.5433 1.9066 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2754 -5.0180 1.2395 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0421 -3.7218 0.8873 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1093 -2.6980 1.4160 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3313 -1.2821 1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3051 -0.5334 1.2346 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5975 -0.7215 1.0876 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.0364 0.5998 0.8557 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7164 1.4706 0.9316 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0870 2.9328 0.7315 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7552 3.6961 0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6287 3.2240 -0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9019 1.1848 1.8581 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6148 1.1211 3.1058 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1070 1.8673 1.5492 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.9697 2.5492 2.4840 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.1872 1.6636 3.7260 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5491 3.9023 2.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3453 2.4968 1.8595 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7195 1.3612 1.5277 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.0977 3.6401 1.6833 N 0 0 0 0 0 0 0 0 0 0 0 0
-17.4461 3.6239 1.1087 C 0 0 1 0 0 0 0 0 0 0 0 0
-18.3004 2.9387 2.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.8784 4.9956 0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.5031 2.7526 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4600 2.3086 -0.5994 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.7521 2.4389 -0.6598 N 0 0 0 0 0 0 0 0 0 0 0 0
-18.7798 1.5048 -1.8125 C 0 0 2 0 0 0 0 0 0 0 0 0
-19.4903 2.1739 -2.9369 C 0 0 2 0 0 0 0 0 0 0 0 0
-20.8952 2.5494 -2.6126 C 0 0 2 0 0 0 0 0 0 0 0 0
-21.5265 3.2334 -3.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
-22.8626 3.6660 -3.6569 N 0 0 0 0 0 0 0 0 0 0 0 0
-20.8907 3.4107 -4.8372 O 0 0 0 0 0 0 0 0 0 0 0 0
-19.5750 0.3151 -1.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.5920 0.5065 -0.6247 O 0 0 0 0 0 0 0 0 0 0 0 0
-19.1722 -0.9829 -1.6494 N 0 0 0 0 0 0 0 0 0 0 0 0
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-20.2254 -3.0479 -2.2799 C 0 0 2 0 0 0 0 0 0 0 0 0
-20.9186 -2.3807 -3.3174 O 0 0 0 0 0 0 0 0 0 0 0 0
-19.2343 -2.7507 0.0008 C 0 0 1 0 0 0 0 0 0 0 0 0
-19.8503 -3.8962 0.7018 C 0 0 1 0 0 0 0 0 0 0 0 0
-21.2079 -3.5891 1.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.9050 -5.1932 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0940 2.5482 -2.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3328 2.1350 -0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8510 0.9744 -2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7041 0.6173 -1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6942 2.0527 -0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7656 0.3575 2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9693 1.9554 1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4154 1.4115 1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5435 0.8085 0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6248 -0.2999 3.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2796 -1.6813 2.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5341 1.1625 2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4037 1.1944 -1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0557 2.6664 -0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9675 2.2554 -1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1015 2.7352 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3718 1.5577 1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6920 2.6627 0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1193 0.4448 -1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7681 -1.4360 -1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9378 1.3679 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5586 2.4599 -1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3127 2.2893 -2.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0638 1.4209 -3.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3832 1.5459 0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7067 2.0916 0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0275 0.4837 1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3320 0.2757 -1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3050 -0.7152 -0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8706 -2.2216 -2.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7981 -0.9080 -2.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8254 -2.4321 -2.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0458 -2.7573 -3.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9424 -4.9555 -2.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2129 -6.1787 -3.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4015 -3.2703 0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1091 -2.2813 3.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9452 -3.7373 3.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3214 -3.9366 2.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9476 -5.7378 1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4998 -5.1351 1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0833 -5.2674 0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0018 -4.3448 1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8474 -2.7171 3.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8762 -2.1692 0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9310 -3.7686 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
19.9941 -1.5941 1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
20.5437 -2.2225 -0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
21.3869 -3.4180 0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
19.8403 -3.8931 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
20.0925 -3.0478 3.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2120 -4.3546 2.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
20.9939 -3.9830 2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4167 -0.3199 3.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8177 1.8051 3.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4668 2.5854 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2303 1.3075 2.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8521 2.9085 3.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1702 2.0186 0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
20.2102 5.4140 0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6000 5.3773 -0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6197 4.0154 -1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
21.2118 2.7270 -3.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
23.0028 2.7972 -3.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
22.0744 4.1945 -2.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
20.2134 1.2189 -2.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
21.8648 0.5264 -2.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
21.1309 0.4882 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
23.4750 1.0728 -0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
25.9589 3.7951 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
26.0864 2.2481 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
25.3100 2.3562 0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2754 -0.7217 -3.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7540 1.6040 -3.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7849 2.0088 -2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0007 1.3793 -3.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6486 -1.6656 -3.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9462 0.1129 -3.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7606 -0.9098 -4.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9747 0.0143 -0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8464 -0.5337 -1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4576 -1.7710 -2.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4930 -2.2358 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2998 -3.5090 -2.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1171 -2.1746 -2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8656 -3.4832 -1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1262 -4.1851 2.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1353 -5.2039 1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8574 -5.6741 1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9546 -5.5266 0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0364 -3.7377 1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1220 -3.6900 -0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1927 -2.8857 2.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3954 -1.4883 1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3333 0.7150 -0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0428 1.1627 0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3488 1.3381 1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7248 3.3199 1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0152 3.1666 0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8699 4.7045 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3853 3.7420 1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8021 3.2651 -1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4961 2.6301 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0173 4.2918 -0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3724 1.8679 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4038 1.7612 4.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1450 1.9582 4.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3302 0.6371 3.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2725 4.5030 1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3054 4.4178 3.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6310 3.8232 3.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7074 4.5698 1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.9106 1.9090 2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.0958 3.4458 3.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.3699 3.0184 1.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.7113 5.6738 1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.9666 5.0759 0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.2581 5.4168 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.6553 2.7922 -0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.7662 1.1898 -2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.4663 1.5182 -3.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.8835 3.0936 -3.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.0238 3.2171 -1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.4613 1.5748 -2.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
-23.1019 4.6002 -3.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-23.6983 3.0719 -3.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.3270 -1.1540 -2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.9370 -1.6682 -0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.8806 -3.9121 -1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.2865 -3.4417 -2.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.1590 -3.0387 -3.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.2431 -3.1322 -0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.9242 -1.9856 0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.1966 -4.0832 1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.2715 -2.5868 1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.3508 -4.3208 2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.0143 -3.8096 0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.9303 -5.5163 -0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.2674 -5.2002 -0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.5258 -6.0041 0.6808 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 1 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
37 35 1 6 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
37 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
43 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
60 58 1 1 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
60 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 2 0 0 0 0
18 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
3 70 1 6 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
73 76 1 1 0 0 0
76 77 2 0 0 0 0
76 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 1 0 0 0 0
83 84 2 0 0 0 0
83 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
88 89 1 0 0 0 0
88 90 1 0 0 0 0
86 91 1 0 0 0 0
91 92 2 0 0 0 0
91 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
94 96 1 0 0 0 0
94 97 1 6 0 0 0
97 98 2 0 0 0 0
97 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
100102 1 0 0 0 0
100103 1 6 0 0 0
103104 2 0 0 0 0
103105 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
109110 1 0 0 0 0
109111 2 0 0 0 0
106112 1 0 0 0 0
112113 2 0 0 0 0
112114 1 0 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
115118 1 0 0 0 0
118119 1 0 0 0 0
119120 1 0 0 0 0
119121 1 0 0 0 0
82 78 1 0 0 0 0
1122 1 0 0 0 0
1123 1 0 0 0 0
1124 1 0 0 0 0
2125 1 0 0 0 0
2126 1 0 0 0 0
4127 1 0 0 0 0
4128 1 0 0 0 0
4129 1 0 0 0 0
5130 1 0 0 0 0
8131 1 0 0 0 0
8132 1 0 0 0 0
9133 1 0 0 0 0
13134 1 0 0 0 0
13135 1 0 0 0 0
13136 1 0 0 0 0
14137 1 0 0 0 0
14138 1 0 0 0 0
14139 1 0 0 0 0
15140 1 0 0 0 0
18141 1 1 0 0 0
19142 1 0 0 0 0
23143 1 0 0 0 0
23144 1 0 0 0 0
23145 1 0 0 0 0
24146 1 0 0 0 0
24147 1 0 0 0 0
24148 1 0 0 0 0
25149 1 0 0 0 0
28150 1 1 0 0 0
29151 1 0 0 0 0
29152 1 0 0 0 0
30153 1 0 0 0 0
30154 1 0 0 0 0
32155 1 0 0 0 0
32156 1 0 0 0 0
34157 1 0 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
39162 1 0 0 0 0
39163 1 0 0 0 0
40164 1 0 0 0 0
43165 1 1 0 0 0
44166 1 0 0 0 0
44167 1 0 0 0 0
45168 1 1 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
47173 1 0 0 0 0
47174 1 0 0 0 0
48175 1 0 0 0 0
51176 1 1 0 0 0
52177 1 0 0 0 0
52178 1 0 0 0 0
52179 1 0 0 0 0
53180 1 0 0 0 0
56181 1 0 0 0 0
56182 1 0 0 0 0
57183 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
62188 1 0 0 0 0
62189 1 0 0 0 0
63190 1 0 0 0 0
65191 1 0 0 0 0
65192 1 0 0 0 0
65193 1 0 0 0 0
67194 1 1 0 0 0
68195 1 0 0 0 0
68196 1 0 0 0 0
68197 1 0 0 0 0
69198 1 0 0 0 0
69199 1 0 0 0 0
69200 1 0 0 0 0
72201 1 0 0 0 0
74202 1 0 0 0 0
74203 1 0 0 0 0
74204 1 0 0 0 0
75205 1 0 0 0 0
75206 1 0 0 0 0
75207 1 0 0 0 0
79208 1 0 0 0 0
79209 1 0 0 0 0
80210 1 0 0 0 0
80211 1 0 0 0 0
81212 1 0 0 0 0
81213 1 0 0 0 0
82214 1 1 0 0 0
85215 1 0 0 0 0
86216 1 6 0 0 0
87217 1 0 0 0 0
87218 1 0 0 0 0
88219 1 1 0 0 0
89220 1 0 0 0 0
89221 1 0 0 0 0
89222 1 0 0 0 0
90223 1 0 0 0 0
90224 1 0 0 0 0
90225 1 0 0 0 0
93226 1 0 0 0 0
95227 1 0 0 0 0
95228 1 0 0 0 0
95229 1 0 0 0 0
96230 1 0 0 0 0
96231 1 0 0 0 0
96232 1 0 0 0 0
99233 1 0 0 0 0
101234 1 0 0 0 0
101235 1 0 0 0 0
101236 1 0 0 0 0
102237 1 0 0 0 0
102238 1 0 0 0 0
102239 1 0 0 0 0
105240 1 0 0 0 0
106241 1 6 0 0 0
107242 1 0 0 0 0
107243 1 0 0 0 0
108244 1 0 0 0 0
108245 1 0 0 0 0
110246 1 0 0 0 0
110247 1 0 0 0 0
114248 1 0 0 0 0
115249 1 1 0 0 0
116250 1 0 0 0 0
116251 1 0 0 0 0
117252 1 0 0 0 0
118253 1 0 0 0 0
118254 1 0 0 0 0
119255 1 1 0 0 0
120256 1 0 0 0 0
120257 1 0 0 0 0
120258 1 0 0 0 0
121259 1 0 0 0 0
121260 1 0 0 0 0
121261 1 0 0 0 0
M END
> <DATABASE_ID>
NP0001787
> <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])[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/C80H140N20O21/c1-27-80(26,71(120)99-79(24,25)72(121)100-34-28-29-52(100)63(112)88-51(37-43(6)7)62(111)96-78(22,23)70(119)98-77(20,21)68(117)89-48(30-32-53(81)103)59(108)86-47(40-101)35-41(2)3)93-56(106)39-84-66(115)74(14,15)97-64(113)57(44(8)9)91-69(118)76(18,19)94-60(109)49(31-33-54(82)104)90-67(116)75(16,17)95-61(110)50(36-42(4)5)87-58(107)45(10)85-55(105)38-83-65(114)73(12,13)92-46(11)102/h41-45,47-52,57,101H,27-40H2,1-26H3,(H2,81,103)(H2,82,104)(H,83,114)(H,84,115)(H,85,105)(H,86,108)(H,87,107)(H,88,112)(H,89,117)(H,90,116)(H,91,118)(H,92,102)(H,93,106)(H,94,109)(H,95,110)(H,96,111)(H,97,113)(H,98,119)(H,99,120)/t45-,47+,48+,49-,50+,51+,52+,57+,80-/m0/s1
> <INCHI_KEY>
LECFSSLMASPBHF-UHFFFAOYSA-N
> <FORMULA>
C80H140N20O21
> <MOLECULAR_WEIGHT>
1718.119
> <EXACT_MASS>
1717.050191608
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
261
> <JCHEM_AVERAGE_POLARIZABILITY>
186.8425296572247
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-(1-{[(1R)-1-({1-[({[(1S)-1-({1-[(2R)-2-{[(1R)-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-methylethyl)-2-{2-[(2R)-2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylpropanamido}pentanediamide
> <JCHEM_LOGP>
-4.751536575333335
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.768048891763266
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.39174072565831
> <JCHEM_POLAR_SURFACE_AREA>
621.4199999999998
> <JCHEM_REFRACTIVITY>
440.30280000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
49
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-(1-{[(1R)-1-({1-[({[(1S)-1-({1-[(2R)-2-{[(1R)-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-methylethyl)-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 NP0001787 (Trichovirin II 4b)
RDKit 3D
261261 0 0 0 0 0 0 0 0999 V2000
-4.4874 1.7164 -1.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3571 1.1868 -0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5988 0.3207 0.4934 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4701 1.0762 1.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2944 0.1630 1.1794 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0193 -0.6623 2.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8370 -1.4179 2.8046 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5954 -0.6265 2.8249 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2116 0.2715 2.0615 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6389 0.0587 0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3126 -1.0698 0.2165 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3726 1.0327 -0.0696 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3909 1.8705 -0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9267 2.0641 0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4009 0.5280 -0.9196 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6664 0.1332 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9411 0.2103 0.7511 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6665 -0.3456 -1.4660 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9495 0.2734 -1.2930 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2271 -0.2912 -1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
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96231 1 0
96232 1 0
99233 1 0
101234 1 0
101235 1 0
101236 1 0
102237 1 0
102238 1 0
102239 1 0
105240 1 0
106241 1 6
107242 1 0
107243 1 0
108244 1 0
108245 1 0
110246 1 0
110247 1 0
114248 1 0
115249 1 1
116250 1 0
116251 1 0
117252 1 0
118253 1 0
118254 1 0
119255 1 1
120256 1 0
120257 1 0
120258 1 0
121259 1 0
121260 1 0
121261 1 0
M END
PDB for NP0001787 (Trichovirin II 4b)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 -4.487 1.716 -1.480 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.357 1.187 -0.698 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.599 0.321 0.493 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.470 1.076 1.519 0.00 0.00 C+0 HETATM 5 N UNK 0 -2.294 0.163 1.179 0.00 0.00 N+0 HETATM 6 C UNK 0 -2.019 -0.662 2.258 0.00 0.00 C+0 HETATM 7 O UNK 0 -2.837 -1.418 2.805 0.00 0.00 O+0 HETATM 8 C UNK 0 -0.595 -0.627 2.825 0.00 0.00 C+0 HETATM 9 N UNK 0 0.212 0.272 2.062 0.00 0.00 N+0 HETATM 10 C UNK 0 0.639 0.059 0.709 0.00 0.00 C+0 HETATM 11 O UNK 0 0.313 -1.070 0.217 0.00 0.00 O+0 HETATM 12 C UNK 0 1.373 1.033 -0.070 0.00 0.00 C+0 HETATM 13 C UNK 0 0.391 1.871 -0.941 0.00 0.00 C+0 HETATM 14 C UNK 0 1.927 2.064 0.929 0.00 0.00 C+0 HETATM 15 N UNK 0 2.401 0.528 -0.920 0.00 0.00 N+0 HETATM 16 C UNK 0 3.666 0.133 -0.480 0.00 0.00 C+0 HETATM 17 O UNK 0 3.941 0.210 0.751 0.00 0.00 O+0 HETATM 18 C UNK 0 4.667 -0.346 -1.466 0.00 0.00 C+0 HETATM 19 N UNK 0 5.949 0.273 -1.293 0.00 0.00 N+0 HETATM 20 C UNK 0 7.227 -0.291 -1.165 0.00 0.00 C+0 HETATM 21 O UNK 0 7.387 -1.519 -1.177 0.00 0.00 O+0 HETATM 22 C UNK 0 8.428 0.611 -1.022 0.00 0.00 C+0 HETATM 23 C UNK 0 8.334 1.754 -2.006 0.00 0.00 C+0 HETATM 24 C UNK 0 8.394 1.235 0.395 0.00 0.00 C+0 HETATM 25 N UNK 0 9.688 -0.034 -1.167 0.00 0.00 N+0 HETATM 26 C UNK 0 10.240 -1.056 -0.359 0.00 0.00 C+0 HETATM 27 O UNK 0 9.605 -1.489 0.607 0.00 0.00 O+0 HETATM 28 C UNK 0 11.581 -1.607 -0.671 0.00 0.00 C+0 HETATM 29 C UNK 0 11.774 -1.898 -2.123 0.00 0.00 C+0 HETATM 30 C UNK 0 10.878 -2.867 -2.782 0.00 0.00 C+0 HETATM 31 C UNK 0 10.911 -4.251 -2.344 0.00 0.00 C+0 HETATM 32 N UNK 0 9.951 -5.178 -2.802 0.00 0.00 N+0 HETATM 33 O UNK 0 11.795 -4.648 -1.555 0.00 0.00 O+0 HETATM 34 N UNK 0 12.046 -2.593 0.235 0.00 0.00 N+0 HETATM 35 C UNK 0 13.430 -2.668 0.601 0.00 0.00 C+0 HETATM 36 O UNK 0 14.200 -1.844 0.071 0.00 0.00 O+0 HETATM 37 C UNK 0 13.972 -3.651 1.557 0.00 0.00 C+0 HETATM 38 C UNK 0 13.272 -3.370 2.898 0.00 0.00 C+0 HETATM 39 C UNK 0 13.613 -5.075 1.174 0.00 0.00 C+0 HETATM 40 N UNK 0 15.386 -3.527 1.763 0.00 0.00 N+0 HETATM 41 C UNK 0 15.984 -2.321 2.206 0.00 0.00 C+0 HETATM 42 O UNK 0 15.188 -1.337 2.404 0.00 0.00 O+0 HETATM 43 C UNK 0 17.437 -2.136 2.443 0.00 0.00 C+0 HETATM 44 C UNK 0 18.186 -2.653 1.256 0.00 0.00 C+0 HETATM 45 C UNK 0 19.651 -2.573 1.481 0.00 0.00 C+0 HETATM 46 C UNK 0 20.402 -3.073 0.234 0.00 0.00 C+0 HETATM 47 C UNK 0 20.004 -3.605 2.593 0.00 0.00 C+0 HETATM 48 N UNK 0 17.659 -0.715 2.634 0.00 0.00 N+0 HETATM 49 C UNK 0 18.142 0.226 1.735 0.00 0.00 C+0 HETATM 50 O UNK 0 18.474 -0.075 0.560 0.00 0.00 O+0 HETATM 51 C UNK 0 18.282 1.645 2.120 0.00 0.00 C+0 HETATM 52 C UNK 0 16.817 2.170 2.291 0.00 0.00 C+0 HETATM 53 N UNK 0 18.830 2.456 1.045 0.00 0.00 N+0 HETATM 54 C UNK 0 18.913 3.863 1.185 0.00 0.00 C+0 HETATM 55 O UNK 0 18.507 4.414 2.227 0.00 0.00 O+0 HETATM 56 C UNK 0 19.456 4.738 0.122 0.00 0.00 C+0 HETATM 57 N UNK 0 20.034 3.987 -0.996 0.00 0.00 N+0 HETATM 58 C UNK 0 21.201 3.207 -0.727 0.00 0.00 C+0 HETATM 59 O UNK 0 21.659 3.224 0.471 0.00 0.00 O+0 HETATM 60 C UNK 0 21.918 2.397 -1.719 0.00 0.00 C+0 HETATM 61 C UNK 0 22.052 3.076 -3.042 0.00 0.00 C+0 HETATM 62 C UNK 0 21.214 1.060 -1.946 0.00 0.00 C+0 HETATM 63 N UNK 0 23.219 2.048 -1.129 0.00 0.00 N+0 HETATM 64 C UNK 0 24.093 3.117 -0.793 0.00 0.00 C+0 HETATM 65 C UNK 0 25.403 2.833 -0.194 0.00 0.00 C+0 HETATM 66 O UNK 0 23.732 4.305 -1.014 0.00 0.00 O+0 HETATM 67 C UNK 0 4.178 -0.123 -2.885 0.00 0.00 C+0 HETATM 68 C UNK 0 3.917 1.304 -3.244 0.00 0.00 C+0 HETATM 69 C UNK 0 5.226 -0.727 -3.848 0.00 0.00 C+0 HETATM 70 C UNK 0 -4.249 -0.946 0.194 0.00 0.00 C+0 HETATM 71 O UNK 0 -3.623 -2.011 0.438 0.00 0.00 O+0 HETATM 72 N UNK 0 -5.531 -0.967 -0.340 0.00 0.00 N+0 HETATM 73 C UNK 0 -6.428 -2.017 -0.697 0.00 0.00 C+0 HETATM 74 C UNK 0 -7.636 -1.607 -1.466 0.00 0.00 C+0 HETATM 75 C UNK 0 -5.613 -2.902 -1.738 0.00 0.00 C+0 HETATM 76 C UNK 0 -6.704 -2.907 0.445 0.00 0.00 C+0 HETATM 77 O UNK 0 -5.603 -3.454 0.913 0.00 0.00 O+0 HETATM 78 N UNK 0 -7.834 -3.275 1.096 0.00 0.00 N+0 HETATM 79 C UNK 0 -7.966 -4.543 1.907 0.00 0.00 C+0 HETATM 80 C UNK 0 -9.275 -5.018 1.240 0.00 0.00 C+0 HETATM 81 C UNK 0 -10.042 -3.722 0.887 0.00 0.00 C+0 HETATM 82 C UNK 0 -9.109 -2.698 1.416 0.00 0.00 C+0 HETATM 83 C UNK 0 -9.331 -1.282 1.244 0.00 0.00 C+0 HETATM 84 O UNK 0 -8.305 -0.533 1.235 0.00 0.00 O+0 HETATM 85 N UNK 0 -10.598 -0.722 1.088 0.00 0.00 N+0 HETATM 86 C UNK 0 -11.036 0.600 0.856 0.00 0.00 C+0 HETATM 87 C UNK 0 -9.716 1.471 0.932 0.00 0.00 C+0 HETATM 88 C UNK 0 -10.087 2.933 0.732 0.00 0.00 C+0 HETATM 89 C UNK 0 -8.755 3.696 0.839 0.00 0.00 C+0 HETATM 90 C UNK 0 -10.629 3.224 -0.627 0.00 0.00 C+0 HETATM 91 C UNK 0 -11.902 1.185 1.858 0.00 0.00 C+0 HETATM 92 O UNK 0 -11.615 1.121 3.106 0.00 0.00 O+0 HETATM 93 N UNK 0 -13.107 1.867 1.549 0.00 0.00 N+0 HETATM 94 C UNK 0 -13.970 2.549 2.484 0.00 0.00 C+0 HETATM 95 C UNK 0 -14.187 1.664 3.726 0.00 0.00 C+0 HETATM 96 C UNK 0 -13.549 3.902 2.853 0.00 0.00 C+0 HETATM 97 C UNK 0 -15.345 2.497 1.859 0.00 0.00 C+0 HETATM 98 O UNK 0 -15.720 1.361 1.528 0.00 0.00 O+0 HETATM 99 N UNK 0 -16.098 3.640 1.683 0.00 0.00 N+0 HETATM 100 C UNK 0 -17.446 3.624 1.109 0.00 0.00 C+0 HETATM 101 C UNK 0 -18.300 2.939 2.198 0.00 0.00 C+0 HETATM 102 C UNK 0 -17.878 4.996 0.796 0.00 0.00 C+0 HETATM 103 C UNK 0 -17.503 2.753 -0.105 0.00 0.00 C+0 HETATM 104 O UNK 0 -16.460 2.309 -0.599 0.00 0.00 O+0 HETATM 105 N UNK 0 -18.752 2.439 -0.660 0.00 0.00 N+0 HETATM 106 C UNK 0 -18.780 1.505 -1.813 0.00 0.00 C+0 HETATM 107 C UNK 0 -19.490 2.174 -2.937 0.00 0.00 C+0 HETATM 108 C UNK 0 -20.895 2.549 -2.613 0.00 0.00 C+0 HETATM 109 C UNK 0 -21.526 3.233 -3.785 0.00 0.00 C+0 HETATM 110 N UNK 0 -22.863 3.666 -3.657 0.00 0.00 N+0 HETATM 111 O UNK 0 -20.891 3.411 -4.837 0.00 0.00 O+0 HETATM 112 C UNK 0 -19.575 0.315 -1.328 0.00 0.00 C+0 HETATM 113 O UNK 0 -20.592 0.506 -0.625 0.00 0.00 O+0 HETATM 114 N UNK 0 -19.172 -0.983 -1.649 0.00 0.00 N+0 HETATM 115 C UNK 0 -19.972 -2.125 -1.128 0.00 0.00 C+0 HETATM 116 C UNK 0 -20.225 -3.048 -2.280 0.00 0.00 C+0 HETATM 117 O UNK 0 -20.919 -2.381 -3.317 0.00 0.00 O+0 HETATM 118 C UNK 0 -19.234 -2.751 0.001 0.00 0.00 C+0 HETATM 119 C UNK 0 -19.850 -3.896 0.702 0.00 0.00 C+0 HETATM 120 C UNK 0 -21.208 -3.589 1.322 0.00 0.00 C+0 HETATM 121 C UNK 0 -19.905 -5.193 -0.004 0.00 0.00 C+0 HETATM 122 H UNK 0 -4.094 2.548 -2.190 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.333 2.135 -0.929 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.851 0.974 -2.209 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.704 0.617 -1.444 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.694 2.053 -0.427 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.766 0.358 2.308 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.969 1.955 1.908 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.415 1.412 1.027 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.544 0.809 0.762 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.625 -0.300 3.880 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.280 -1.681 2.806 0.00 0.00 H+0 HETATM 133 H UNK 0 0.534 1.163 2.500 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.404 1.194 -1.301 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.056 2.666 -0.332 0.00 0.00 H+0 HETATM 136 H UNK 0 0.968 2.255 -1.815 0.00 0.00 H+0 HETATM 137 H UNK 0 1.101 2.735 1.285 0.00 0.00 H+0 HETATM 138 H UNK 0 2.372 1.558 1.784 0.00 0.00 H+0 HETATM 139 H UNK 0 2.692 2.663 0.411 0.00 0.00 H+0 HETATM 140 H UNK 0 2.119 0.445 -1.945 0.00 0.00 H+0 HETATM 141 H UNK 0 4.768 -1.436 -1.351 0.00 0.00 H+0 HETATM 142 H UNK 0 5.938 1.368 -1.255 0.00 0.00 H+0 HETATM 143 H UNK 0 7.559 2.460 -1.643 0.00 0.00 H+0 HETATM 144 H UNK 0 9.313 2.289 -2.098 0.00 0.00 H+0 HETATM 145 H UNK 0 8.064 1.421 -3.014 0.00 0.00 H+0 HETATM 146 H UNK 0 9.383 1.546 0.740 0.00 0.00 H+0 HETATM 147 H UNK 0 7.707 2.092 0.434 0.00 0.00 H+0 HETATM 148 H UNK 0 8.027 0.484 1.133 0.00 0.00 H+0 HETATM 149 H UNK 0 10.332 0.276 -1.990 0.00 0.00 H+0 HETATM 150 H UNK 0 12.305 -0.715 -0.500 0.00 0.00 H+0 HETATM 151 H UNK 0 12.871 -2.222 -2.214 0.00 0.00 H+0 HETATM 152 H UNK 0 11.798 -0.908 -2.668 0.00 0.00 H+0 HETATM 153 H UNK 0 9.825 -2.432 -2.689 0.00 0.00 H+0 HETATM 154 H UNK 0 11.046 -2.757 -3.901 0.00 0.00 H+0 HETATM 155 H UNK 0 8.942 -4.955 -2.959 0.00 0.00 H+0 HETATM 156 H UNK 0 10.213 -6.179 -3.019 0.00 0.00 H+0 HETATM 157 H UNK 0 11.402 -3.270 0.677 0.00 0.00 H+0 HETATM 158 H UNK 0 13.109 -2.281 3.031 0.00 0.00 H+0 HETATM 159 H UNK 0 13.945 -3.737 3.696 0.00 0.00 H+0 HETATM 160 H UNK 0 12.321 -3.937 2.851 0.00 0.00 H+0 HETATM 161 H UNK 0 13.948 -5.738 1.995 0.00 0.00 H+0 HETATM 162 H UNK 0 12.500 -5.135 1.071 0.00 0.00 H+0 HETATM 163 H UNK 0 14.083 -5.267 0.200 0.00 0.00 H+0 HETATM 164 H UNK 0 16.002 -4.345 1.592 0.00 0.00 H+0 HETATM 165 H UNK 0 17.847 -2.717 3.310 0.00 0.00 H+0 HETATM 166 H UNK 0 17.876 -2.169 0.330 0.00 0.00 H+0 HETATM 167 H UNK 0 17.931 -3.769 1.196 0.00 0.00 H+0 HETATM 168 H UNK 0 19.994 -1.594 1.782 0.00 0.00 H+0 HETATM 169 H UNK 0 20.544 -2.223 -0.494 0.00 0.00 H+0 HETATM 170 H UNK 0 21.387 -3.418 0.577 0.00 0.00 H+0 HETATM 171 H UNK 0 19.840 -3.893 -0.239 0.00 0.00 H+0 HETATM 172 H UNK 0 20.093 -3.048 3.567 0.00 0.00 H+0 HETATM 173 H UNK 0 19.212 -4.355 2.667 0.00 0.00 H+0 HETATM 174 H UNK 0 20.994 -3.983 2.341 0.00 0.00 H+0 HETATM 175 H UNK 0 17.417 -0.320 3.616 0.00 0.00 H+0 HETATM 176 H UNK 0 18.818 1.805 3.040 0.00 0.00 H+0 HETATM 177 H UNK 0 16.467 2.585 1.329 0.00 0.00 H+0 HETATM 178 H UNK 0 16.230 1.308 2.644 0.00 0.00 H+0 HETATM 179 H UNK 0 16.852 2.909 3.118 0.00 0.00 H+0 HETATM 180 H UNK 0 19.170 2.019 0.164 0.00 0.00 H+0 HETATM 181 H UNK 0 20.210 5.414 0.535 0.00 0.00 H+0 HETATM 182 H UNK 0 18.600 5.377 -0.247 0.00 0.00 H+0 HETATM 183 H UNK 0 19.620 4.015 -1.931 0.00 0.00 H+0 HETATM 184 H UNK 0 21.212 2.727 -3.682 0.00 0.00 H+0 HETATM 185 H UNK 0 23.003 2.797 -3.511 0.00 0.00 H+0 HETATM 186 H UNK 0 22.074 4.194 -2.955 0.00 0.00 H+0 HETATM 187 H UNK 0 20.213 1.219 -2.358 0.00 0.00 H+0 HETATM 188 H UNK 0 21.865 0.526 -2.690 0.00 0.00 H+0 HETATM 189 H UNK 0 21.131 0.488 -0.999 0.00 0.00 H+0 HETATM 190 H UNK 0 23.475 1.073 -0.983 0.00 0.00 H+0 HETATM 191 H UNK 0 25.959 3.795 0.005 0.00 0.00 H+0 HETATM 192 H UNK 0 26.086 2.248 -0.864 0.00 0.00 H+0 HETATM 193 H UNK 0 25.310 2.356 0.811 0.00 0.00 H+0 HETATM 194 H UNK 0 3.275 -0.722 -3.048 0.00 0.00 H+0 HETATM 195 H UNK 0 4.754 1.604 -3.946 0.00 0.00 H+0 HETATM 196 H UNK 0 3.785 2.009 -2.434 0.00 0.00 H+0 HETATM 197 H UNK 0 3.001 1.379 -3.904 0.00 0.00 H+0 HETATM 198 H UNK 0 5.649 -1.666 -3.484 0.00 0.00 H+0 HETATM 199 H UNK 0 5.946 0.113 -3.984 0.00 0.00 H+0 HETATM 200 H UNK 0 4.761 -0.910 -4.837 0.00 0.00 H+0 HETATM 201 H UNK 0 -5.975 0.014 -0.503 0.00 0.00 H+0 HETATM 202 H UNK 0 -7.846 -0.534 -1.299 0.00 0.00 H+0 HETATM 203 H UNK 0 -7.458 -1.771 -2.575 0.00 0.00 H+0 HETATM 204 H UNK 0 -8.493 -2.236 -1.200 0.00 0.00 H+0 HETATM 205 H UNK 0 -6.300 -3.509 -2.314 0.00 0.00 H+0 HETATM 206 H UNK 0 -5.117 -2.175 -2.397 0.00 0.00 H+0 HETATM 207 H UNK 0 -4.866 -3.483 -1.206 0.00 0.00 H+0 HETATM 208 H UNK 0 -8.126 -4.185 2.934 0.00 0.00 H+0 HETATM 209 H UNK 0 -7.135 -5.204 1.745 0.00 0.00 H+0 HETATM 210 H UNK 0 -9.857 -5.674 1.892 0.00 0.00 H+0 HETATM 211 H UNK 0 -8.955 -5.527 0.317 0.00 0.00 H+0 HETATM 212 H UNK 0 -11.036 -3.738 1.384 0.00 0.00 H+0 HETATM 213 H UNK 0 -10.122 -3.690 -0.205 0.00 0.00 H+0 HETATM 214 H UNK 0 -9.193 -2.886 2.588 0.00 0.00 H+0 HETATM 215 H UNK 0 -11.395 -1.488 1.169 0.00 0.00 H+0 HETATM 216 H UNK 0 -11.333 0.715 -0.223 0.00 0.00 H+0 HETATM 217 H UNK 0 -9.043 1.163 0.151 0.00 0.00 H+0 HETATM 218 H UNK 0 -9.349 1.338 1.930 0.00 0.00 H+0 HETATM 219 H UNK 0 -10.725 3.320 1.524 0.00 0.00 H+0 HETATM 220 H UNK 0 -8.015 3.167 0.187 0.00 0.00 H+0 HETATM 221 H UNK 0 -8.870 4.705 0.404 0.00 0.00 H+0 HETATM 222 H UNK 0 -8.385 3.742 1.878 0.00 0.00 H+0 HETATM 223 H UNK 0 -9.802 3.265 -1.373 0.00 0.00 H+0 HETATM 224 H UNK 0 -11.496 2.630 -0.931 0.00 0.00 H+0 HETATM 225 H UNK 0 -11.017 4.292 -0.579 0.00 0.00 H+0 HETATM 226 H UNK 0 -13.372 1.868 0.517 0.00 0.00 H+0 HETATM 227 H UNK 0 -13.404 1.761 4.473 0.00 0.00 H+0 HETATM 228 H UNK 0 -15.145 1.958 4.191 0.00 0.00 H+0 HETATM 229 H UNK 0 -14.330 0.637 3.318 0.00 0.00 H+0 HETATM 230 H UNK 0 -13.273 4.503 1.943 0.00 0.00 H+0 HETATM 231 H UNK 0 -14.305 4.418 3.466 0.00 0.00 H+0 HETATM 232 H UNK 0 -12.631 3.823 3.493 0.00 0.00 H+0 HETATM 233 H UNK 0 -15.707 4.570 1.970 0.00 0.00 H+0 HETATM 234 H UNK 0 -17.911 1.909 2.256 0.00 0.00 H+0 HETATM 235 H UNK 0 -18.096 3.446 3.163 0.00 0.00 H+0 HETATM 236 H UNK 0 -19.370 3.018 1.975 0.00 0.00 H+0 HETATM 237 H UNK 0 -17.711 5.674 1.660 0.00 0.00 H+0 HETATM 238 H UNK 0 -18.967 5.076 0.562 0.00 0.00 H+0 HETATM 239 H UNK 0 -17.258 5.417 -0.025 0.00 0.00 H+0 HETATM 240 H UNK 0 -19.655 2.792 -0.341 0.00 0.00 H+0 HETATM 241 H UNK 0 -17.766 1.190 -2.066 0.00 0.00 H+0 HETATM 242 H UNK 0 -19.466 1.518 -3.846 0.00 0.00 H+0 HETATM 243 H UNK 0 -18.884 3.094 -3.190 0.00 0.00 H+0 HETATM 244 H UNK 0 -21.024 3.217 -1.764 0.00 0.00 H+0 HETATM 245 H UNK 0 -21.461 1.575 -2.438 0.00 0.00 H+0 HETATM 246 H UNK 0 -23.102 4.600 -3.294 0.00 0.00 H+0 HETATM 247 H UNK 0 -23.698 3.072 -3.916 0.00 0.00 H+0 HETATM 248 H UNK 0 -18.327 -1.154 -2.236 0.00 0.00 H+0 HETATM 249 H UNK 0 -20.937 -1.668 -0.811 0.00 0.00 H+0 HETATM 250 H UNK 0 -20.881 -3.912 -1.978 0.00 0.00 H+0 HETATM 251 H UNK 0 -19.287 -3.442 -2.724 0.00 0.00 H+0 HETATM 252 H UNK 0 -21.159 -3.039 -3.984 0.00 0.00 H+0 HETATM 253 H UNK 0 -18.243 -3.132 -0.400 0.00 0.00 H+0 HETATM 254 H UNK 0 -18.924 -1.986 0.752 0.00 0.00 H+0 HETATM 255 H UNK 0 -19.197 -4.083 1.644 0.00 0.00 H+0 HETATM 256 H UNK 0 -21.271 -2.587 1.755 0.00 0.00 H+0 HETATM 257 H UNK 0 -21.351 -4.321 2.146 0.00 0.00 H+0 HETATM 258 H UNK 0 -22.014 -3.810 0.588 0.00 0.00 H+0 HETATM 259 H UNK 0 -20.930 -5.516 -0.306 0.00 0.00 H+0 HETATM 260 H UNK 0 -19.267 -5.200 -0.886 0.00 0.00 H+0 HETATM 261 H UNK 0 -19.526 -6.004 0.681 0.00 0.00 H+0 CONECT 1 2 122 123 124 CONECT 2 1 3 125 126 CONECT 3 2 4 5 70 CONECT 4 3 127 128 129 CONECT 5 3 6 130 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 131 132 CONECT 9 8 10 133 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 14 15 CONECT 13 12 134 135 136 CONECT 14 12 137 138 139 CONECT 15 12 16 140 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 67 141 CONECT 19 18 20 142 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 24 25 CONECT 23 22 143 144 145 CONECT 24 22 146 147 148 CONECT 25 22 26 149 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 34 150 CONECT 29 28 30 151 152 CONECT 30 29 31 153 154 CONECT 31 30 32 33 CONECT 32 31 155 156 CONECT 33 31 CONECT 34 28 35 157 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 39 40 CONECT 38 37 158 159 160 CONECT 39 37 161 162 163 CONECT 40 37 41 164 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 48 165 CONECT 44 43 45 166 167 CONECT 45 44 46 47 168 CONECT 46 45 169 170 171 CONECT 47 45 172 173 174 CONECT 48 43 49 175 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 53 176 CONECT 52 51 177 178 179 CONECT 53 51 54 180 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 181 182 CONECT 57 56 58 183 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 62 63 CONECT 61 60 184 185 186 CONECT 62 60 187 188 189 CONECT 63 60 64 190 CONECT 64 63 65 66 CONECT 65 64 191 192 193 CONECT 66 64 CONECT 67 18 68 69 194 CONECT 68 67 195 196 197 CONECT 69 67 198 199 200 CONECT 70 3 71 72 CONECT 71 70 CONECT 72 70 73 201 CONECT 73 72 74 75 76 CONECT 74 73 202 203 204 CONECT 75 73 205 206 207 CONECT 76 73 77 78 CONECT 77 76 CONECT 78 76 79 82 CONECT 79 78 80 208 209 CONECT 80 79 81 210 211 CONECT 81 80 82 212 213 CONECT 82 81 83 78 214 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 86 215 CONECT 86 85 87 91 216 CONECT 87 86 88 217 218 CONECT 88 87 89 90 219 CONECT 89 88 220 221 222 CONECT 90 88 223 224 225 CONECT 91 86 92 93 CONECT 92 91 CONECT 93 91 94 226 CONECT 94 93 95 96 97 CONECT 95 94 227 228 229 CONECT 96 94 230 231 232 CONECT 97 94 98 99 CONECT 98 97 CONECT 99 97 100 233 CONECT 100 99 101 102 103 CONECT 101 100 234 235 236 CONECT 102 100 237 238 239 CONECT 103 100 104 105 CONECT 104 103 CONECT 105 103 106 240 CONECT 106 105 107 112 241 CONECT 107 106 108 242 243 CONECT 108 107 109 244 245 CONECT 109 108 110 111 CONECT 110 109 246 247 CONECT 111 109 CONECT 112 106 113 114 CONECT 113 112 CONECT 114 112 115 248 CONECT 115 114 116 118 249 CONECT 116 115 117 250 251 CONECT 117 116 252 CONECT 118 115 119 253 254 CONECT 119 118 120 121 255 CONECT 120 119 256 257 258 CONECT 121 119 259 260 261 CONECT 122 1 CONECT 123 1 CONECT 124 1 CONECT 125 2 CONECT 126 2 CONECT 127 4 CONECT 128 4 CONECT 129 4 CONECT 130 5 CONECT 131 8 CONECT 132 8 CONECT 133 9 CONECT 134 13 CONECT 135 13 CONECT 136 13 CONECT 137 14 CONECT 138 14 CONECT 139 14 CONECT 140 15 CONECT 141 18 CONECT 142 19 CONECT 143 23 CONECT 144 23 CONECT 145 23 CONECT 146 24 CONECT 147 24 CONECT 148 24 CONECT 149 25 CONECT 150 28 CONECT 151 29 CONECT 152 29 CONECT 153 30 CONECT 154 30 CONECT 155 32 CONECT 156 32 CONECT 157 34 CONECT 158 38 CONECT 159 38 CONECT 160 38 CONECT 161 39 CONECT 162 39 CONECT 163 39 CONECT 164 40 CONECT 165 43 CONECT 166 44 CONECT 167 44 CONECT 168 45 CONECT 169 46 CONECT 170 46 CONECT 171 46 CONECT 172 47 CONECT 173 47 CONECT 174 47 CONECT 175 48 CONECT 176 51 CONECT 177 52 CONECT 178 52 CONECT 179 52 CONECT 180 53 CONECT 181 56 CONECT 182 56 CONECT 183 57 CONECT 184 61 CONECT 185 61 CONECT 186 61 CONECT 187 62 CONECT 188 62 CONECT 189 62 CONECT 190 63 CONECT 191 65 CONECT 192 65 CONECT 193 65 CONECT 194 67 CONECT 195 68 CONECT 196 68 CONECT 197 68 CONECT 198 69 CONECT 199 69 CONECT 200 69 CONECT 201 72 CONECT 202 74 CONECT 203 74 CONECT 204 74 CONECT 205 75 CONECT 206 75 CONECT 207 75 CONECT 208 79 CONECT 209 79 CONECT 210 80 CONECT 211 80 CONECT 212 81 CONECT 213 81 CONECT 214 82 CONECT 215 85 CONECT 216 86 CONECT 217 87 CONECT 218 87 CONECT 219 88 CONECT 220 89 CONECT 221 89 CONECT 222 89 CONECT 223 90 CONECT 224 90 CONECT 225 90 CONECT 226 93 CONECT 227 95 CONECT 228 95 CONECT 229 95 CONECT 230 96 CONECT 231 96 CONECT 232 96 CONECT 233 99 CONECT 234 101 CONECT 235 101 CONECT 236 101 CONECT 237 102 CONECT 238 102 CONECT 239 102 CONECT 240 105 CONECT 241 106 CONECT 242 107 CONECT 243 107 CONECT 244 108 CONECT 245 108 CONECT 246 110 CONECT 247 110 CONECT 248 114 CONECT 249 115 CONECT 250 116 CONECT 251 116 CONECT 252 117 CONECT 253 118 CONECT 254 118 CONECT 255 119 CONECT 256 120 CONECT 257 120 CONECT 258 120 CONECT 259 121 CONECT 260 121 CONECT 261 121 MASTER 0 0 0 0 0 0 0 0 261 0 522 0 END SMILES for NP0001787 (Trichovirin II 4b)[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])[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 NP0001787 (Trichovirin II 4b)InChI=1S/C80H140N20O21/c1-27-80(26,71(120)99-79(24,25)72(121)100-34-28-29-52(100)63(112)88-51(37-43(6)7)62(111)96-78(22,23)70(119)98-77(20,21)68(117)89-48(30-32-53(81)103)59(108)86-47(40-101)35-41(2)3)93-56(106)39-84-66(115)74(14,15)97-64(113)57(44(8)9)91-69(118)76(18,19)94-60(109)49(31-33-54(82)104)90-67(116)75(16,17)95-61(110)50(36-42(4)5)87-58(107)45(10)85-55(105)38-83-65(114)73(12,13)92-46(11)102/h41-45,47-52,57,101H,27-40H2,1-26H3,(H2,81,103)(H2,82,104)(H,83,114)(H,84,115)(H,85,105)(H,86,108)(H,87,107)(H,88,112)(H,89,117)(H,90,116)(H,91,118)(H,92,102)(H,93,106)(H,94,109)(H,95,110)(H,96,111)(H,97,113)(H,98,119)(H,99,120)/t45-,47+,48+,49-,50+,51+,52+,57+,80-/m0/s1 3D Structure for NP0001787 (Trichovirin II 4b) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C80H140N20O21 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1718.1190 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1717.05019 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-(1-{[(1R)-1-({1-[({[(1S)-1-({1-[(2R)-2-{[(1R)-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-methylethyl)-2-{2-[(2R)-2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylpropanamido}pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-N-(1-{[(1R)-1-({1-[({[(1S)-1-({1-[(2R)-2-{[(1R)-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-methylethyl)-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)(C)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/C80H140N20O21/c1-27-80(26,71(120)99-79(24,25)72(121)100-34-28-29-52(100)63(112)88-51(37-43(6)7)62(111)96-78(22,23)70(119)98-77(20,21)68(117)89-48(30-32-53(81)103)59(108)86-47(40-101)35-41(2)3)93-56(106)39-84-66(115)74(14,15)97-64(113)57(44(8)9)91-69(118)76(18,19)94-60(109)49(31-33-54(82)104)90-67(116)75(16,17)95-61(110)50(36-42(4)5)87-58(107)45(10)85-55(105)38-83-65(114)73(12,13)92-46(11)102/h41-45,47-52,57,101H,27-40H2,1-26H3,(H2,81,103)(H2,82,104)(H,83,114)(H,84,115)(H,85,105)(H,86,108)(H,87,107)(H,88,112)(H,89,117)(H,90,116)(H,91,118)(H,92,102)(H,93,106)(H,94,109)(H,95,110)(H,96,111)(H,97,113)(H,98,119)(H,99,120) | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LECFSSLMASPBHF-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 | |||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | ||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polypeptides | ||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polypeptides | ||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA010547 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444818 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586016 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||
