Showing NP-Card for Trichovirin II 1a (NP0001780)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-10-21 16:37:21 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:15 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0001780 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trichovirin II 1a | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trichovirin II 1a 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-methylethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}-1-methylpropyl)pentanediimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0001780 (Trichovirin II 1a)
Mrv1652307012117053D
258258 0 0 0 0 999 V2000
8.9946 1.3026 2.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6420 0.3071 1.1322 C 0 0 2 0 0 0 0 0 0 0 0 0
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120258 1 0 0 0 0
M END
3D MOL for NP0001780 (Trichovirin II 1a)
RDKit 3D
258258 0 0 0 0 0 0 0 0999 V2000
8.9946 1.3026 2.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6420 0.3071 1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.9583 0.9144 -1.8916 C 0 0 1 0 0 0 0 0 0 0 0 0
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-7.1782 -1.2524 -2.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9462 1.1550 -2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9182 0.8049 -3.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4208 1.4855 -3.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.1661 -1.4948 -4.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4387 -1.6122 -2.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
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-12.3474 2.1144 -3.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9699 1.8931 -2.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.3978 2.5595 -0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1664 3.7149 -0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1581 3.2848 -1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2016 1.5970 1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6309 3.2925 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3325 2.4352 0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.7105 1.5922 0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
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-19.6225 -2.3681 -3.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.5058 -0.9013 1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.8301 -0.9658 3.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.2204 1.4643 3.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.9910 -0.1712 4.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.3049 -0.1309 5.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.6833 1.9817 2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
-23.1322 1.1265 3.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-23.5823 1.5600 0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.0293 1.6275 -0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4401 -1.2803 0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7185 0.7587 1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1781 -0.0538 2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5927 -0.7589 2.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2329 -2.8679 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2673 -3.1422 1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9065 -2.4760 1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
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3 5 1 0
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6 8 1 0
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9 10 1 0
10 11 1 0
11 12 1 0
11 13 2 0
8 14 1 0
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20 22 1 0
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28 29 2 0
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39 37 1 1
39 40 1 0
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42 43 1 0
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43 45 2 0
3 46 1 1
46 47 2 0
46 48 1 0
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53 56 1 1
56 57 2 0
56 58 1 0
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66 67 2 0
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96 99 1 1
99100 2 0
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101102 1 0
102103 1 0
103104 1 0
104105 1 0
105106 1 0
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102108 1 0
108109 2 0
108110 1 0
110111 1 0
111112 1 0
112113 1 0
111114 1 0
114115 1 0
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115117 1 0
49118 1 0
118119 1 0
118120 1 0
78 74 1 0
1121 1 0
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14137 1 0
17138 1 1
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18141 1 0
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22143 1 6
23144 1 0
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24146 1 1
25147 1 0
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25149 1 0
26150 1 0
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27153 1 0
30154 1 6
31155 1 0
31156 1 0
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32158 1 0
35159 1 0
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40162 1 0
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62184 1 0
64185 1 0
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68191 1 0
70192 1 0
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81205 1 0
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117250 1 0
117251 1 0
118252 1 6
119253 1 0
119254 1 0
119255 1 0
120256 1 0
120257 1 0
120258 1 0
M END
3D SDF for NP0001780 (Trichovirin II 1a)
Mrv1652307012117053D
258258 0 0 0 0 999 V2000
8.9946 1.3026 2.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6420 0.3071 1.1322 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9077 0.1759 -0.0749 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8061 1.7156 -0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6398 -0.4816 -1.1789 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7150 -1.2716 -1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2664 -1.5320 -0.0578 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3195 -1.8560 -2.4367 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5809 -2.3097 -3.4989 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5821 -1.5264 -4.3009 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0066 -0.3211 -4.9177 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0896 -0.1013 -6.3748 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3723 0.7246 -4.2789 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6989 -1.3036 -2.5341 N 0 0 0 0 0 0 0 0 0 0 0 0
12.8567 -0.0136 -2.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7432 0.5433 -1.6539 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9583 0.9144 -1.8916 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0617 2.0300 -2.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6543 1.5443 -0.5154 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2796 0.9113 0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0483 -0.0787 0.1999 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2399 1.1640 1.9790 C 0 0 1 0 0 0 0 0 0 0 0 0
13.6108 0.0852 2.8223 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1556 -1.2914 2.9531 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2290 -2.2134 1.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5631 -1.2455 3.6439 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6327 1.2920 2.3176 N 0 0 2 0 0 0 0 0 0 0 0 0
16.7304 1.8453 3.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5897 2.5275 4.0353 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0753 1.4980 2.4199 C 0 0 1 0 0 0 0 0 0 0 0 0
17.7662 1.7816 0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9889 2.4952 2.8343 N 0 0 0 0 0 0 0 0 0 0 0 0
19.9451 3.2430 3.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9585 4.0065 3.3699 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1434 2.2848 2.2412 C 0 0 1 0 0 0 0 0 0 0 0 0
20.9629 1.1591 1.6922 N 0 0 1 0 0 0 0 0 0 0 0 0
20.7496 -0.2071 1.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6678 -1.0886 2.3407 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6454 -0.7917 0.0178 C 0 0 2 0 0 0 0 0 0 0 0 0
20.7958 0.4259 -0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2177 -1.2819 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5582 -1.6529 -0.2361 N 0 0 1 0 0 0 0 0 0 0 0 0
22.4570 -2.7198 -0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7731 -2.7799 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2554 -3.4898 -1.6182 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5607 -0.3698 -0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4973 -1.6199 -0.4637 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3645 0.3865 -0.1129 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1225 -0.2768 -0.4571 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1290 0.8909 -0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4998 2.0879 -0.5148 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8492 0.5249 -0.9105 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6096 1.2615 -0.9659 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4433 2.2150 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1675 1.8338 -2.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7590 0.0054 -0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7788 -0.9189 -1.3553 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0859 -0.0087 0.6312 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6052 -1.3110 0.9093 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6839 -1.3937 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4113 -2.4567 -0.0436 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9960 -0.3541 -0.9323 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2957 -0.6361 -1.6713 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6170 0.5705 -2.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1542 -1.8616 -2.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1144 -0.8004 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9110 0.1859 0.3755 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9808 -1.7721 0.0283 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5096 -1.5622 1.4219 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4436 -2.7459 1.6663 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3231 -1.7030 2.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1674 -0.3169 1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3592 0.2303 0.2301 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6908 0.5019 2.4836 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6247 0.4326 3.8791 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0100 0.9862 4.2778 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3153 2.0072 3.2870 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6713 1.5912 2.0849 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5792 0.6851 1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9943 -0.3507 1.8883 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9223 0.8674 -0.0537 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.6744 -0.3138 -0.6654 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6937 -1.1538 -1.5065 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1844 -0.5674 -2.7313 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5634 0.7374 -2.8433 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9226 -1.0878 -3.9688 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7886 0.2179 -1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0823 1.4478 -1.3512 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6032 -0.6329 -2.2034 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.7258 0.0590 -2.8736 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.5048 -0.9409 -3.7104 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2725 1.1525 -3.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5538 0.5894 -1.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1801 0.0984 -0.5674 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.6084 1.4306 -1.7102 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.3462 1.8082 -0.5029 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.3476 2.8824 -0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3201 2.2965 0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0070 0.6077 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.5457 -0.5631 -0.0400 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.2524 0.7417 0.7010 N 0 0 0 0 0 0 0 0 0 0 0 0
-17.8898 -0.5476 1.1377 C 0 0 2 0 0 0 0 0 0 0 0 0
-18.5984 -1.0624 -0.0522 C 0 0 1 0 0 0 0 0 0 0 0 0
-19.2079 -2.4173 0.0122 C 0 0 1 0 0 0 0 0 0 0 0 0
-20.0484 -2.6404 -1.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.8217 -1.9290 -2.3532 N 0 0 0 0 0 0 0 0 0 0 0 0
-20.9600 -3.4292 -1.1270 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.8473 -0.1136 2.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.3570 0.5510 3.2072 O 0 0 0 0 0 0 0 0 0 0 0 0
-20.2215 -0.3500 2.1027 N 0 0 0 0 0 0 0 0 0 0 0 0
-21.3403 -0.0661 2.9121 C 0 0 1 0 0 0 0 0 0 0 0 0
-20.7128 0.5412 4.2471 C 0 0 2 0 0 0 0 0 0 0 0 0
-21.7483 0.7432 5.1416 O 0 0 0 0 0 0 0 0 0 0 0 0
-22.2566 0.9952 2.3791 C 0 0 2 0 0 0 0 0 0 0 0 0
-22.8151 0.7830 0.9888 C 0 0 1 0 0 0 0 0 0 0 0 0
-21.7663 0.7797 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-23.5262 -0.5932 0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4944 -1.0678 0.6723 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2171 -0.2552 1.9165 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0768 -2.4229 0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2845 1.0768 3.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3337 2.3658 1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8695 1.2658 2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7812 -0.6638 1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6638 0.7683 0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1992 2.2397 0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3740 1.5530 -1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8131 2.0512 -0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1527 -0.2195 -2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6633 -2.9216 -1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9408 -3.2809 -3.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2399 -2.8089 -4.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2840 -2.2154 -5.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5702 -1.4508 -3.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2771 -0.0932 -6.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0249 0.0380 -6.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4812 -1.8768 -2.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8737 0.3470 -1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0761 1.6884 -3.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0068 2.6242 -2.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1682 2.7440 -2.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0179 2.3334 -0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6272 2.0252 2.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3922 0.4403 3.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5404 -0.0715 2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4938 -1.8216 3.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5366 -1.9100 1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7928 -3.2846 2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2470 -2.4501 1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7301 -2.2007 4.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2905 -1.0723 2.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6034 -0.3774 4.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3053 2.6843 2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3311 0.5142 2.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9099 2.4682 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5466 0.8431 0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6513 2.3220 0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0327 3.3760 3.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
21.3155 3.1868 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
22.0103 2.4747 2.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
20.6095 0.7800 3.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
21.9805 0.5889 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
20.4152 0.3123 -1.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
20.3749 1.3096 -0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7369 -1.2057 0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2366 -2.3689 -0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6142 -0.7922 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
20.8080 -1.9963 -1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
24.3189 -1.7996 -0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
24.3903 -3.6002 -0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
23.6219 -2.8402 1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4598 1.3768 0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1465 -0.9299 -1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6995 -0.5104 -1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0176 3.1279 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8610 1.7043 1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3590 2.4024 0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4247 2.6612 -2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7294 1.1313 -2.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0290 2.3708 -2.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0070 0.7149 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2129 -2.0969 0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9283 -1.3079 1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5337 0.4907 -1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5194 0.5382 -3.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7354 0.8521 -3.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6522 1.4853 -1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8804 -2.6566 -2.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3958 -1.6682 -3.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1128 -2.2567 -2.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2654 -2.6100 -0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3372 -3.1151 2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4843 -2.4894 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1448 -3.5985 0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5292 -1.7168 3.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5734 -0.9566 2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9278 -2.7485 2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7960 1.0499 4.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4587 -0.6079 4.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8076 0.1941 4.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9415 1.4206 5.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3861 2.1862 3.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8587 2.9845 3.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1605 2.3319 1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6999 1.6736 -0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0025 -0.9189 0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2673 -2.0778 -1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9531 -1.5634 -0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1782 -1.2524 -2.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9462 1.1550 -2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9182 0.8049 -3.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4208 1.4855 -3.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5032 -2.0065 -3.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5140 -0.3236 -4.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1661 -1.4948 -4.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4387 -1.6122 -2.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8192 -1.8349 -3.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3027 -0.4301 -4.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7488 -1.2956 -4.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2548 1.0848 -4.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9377 1.2738 -4.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3474 2.1144 -3.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9699 1.8931 -2.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.3978 2.5595 -0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1664 3.7149 -0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1581 3.2848 -1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2016 1.5970 1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6309 3.2925 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3325 2.4352 0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.7105 1.5922 0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.1416 -1.2328 1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.2771 -0.3488 -0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.7748 -1.1600 -0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.3431 -3.1830 -0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.6110 -2.7254 0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.7719 -0.8469 -2.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.6225 -2.3681 -3.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.5058 -0.9013 1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.8301 -0.9658 3.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.2204 1.4643 3.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.9910 -0.1712 4.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.3049 -0.1309 5.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.6833 1.9817 2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
-23.1322 1.1265 3.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-23.5823 1.5600 0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.0293 1.6275 -0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.6383 -0.1215 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.7764 1.0965 0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.9242 -1.3483 1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
-24.4534 -0.5261 1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
-23.7136 -0.8669 -0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4401 -1.2803 0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7185 0.7587 1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1781 -0.0538 2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5927 -0.7589 2.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2329 -2.8679 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2673 -3.1422 1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9065 -2.4760 1.5761 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 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
8 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
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27 28 1 0 0 0 0
28 29 2 0 0 0 0
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30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
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37 38 2 0 0 0 0
39 37 1 1 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
39 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 2 0 0 0 0
3 46 1 1 0 0 0
46 47 2 0 0 0 0
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49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
53 56 1 1 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
63 66 1 1 0 0 0
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66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
69 72 1 6 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
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84 85 1 0 0 0 0
84 86 1 0 0 0 0
82 87 1 0 0 0 0
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90 93 1 1 0 0 0
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99100 2 0 0 0 0
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102103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
105107 2 0 0 0 0
102108 1 0 0 0 0
108109 2 0 0 0 0
108110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
111114 1 0 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
115117 1 0 0 0 0
49118 1 0 0 0 0
118119 1 0 0 0 0
118120 1 0 0 0 0
78 74 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
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10133 1 0 0 0 0
10134 1 0 0 0 0
12135 1 0 0 0 0
12136 1 0 0 0 0
14137 1 0 0 0 0
17138 1 1 0 0 0
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18140 1 0 0 0 0
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30154 1 6 0 0 0
31155 1 0 0 0 0
31156 1 0 0 0 0
31157 1 0 0 0 0
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35160 1 0 0 0 0
36161 1 0 0 0 0
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40164 1 0 0 0 0
41165 1 0 0 0 0
41166 1 0 0 0 0
41167 1 0 0 0 0
42168 1 0 0 0 0
44169 1 0 0 0 0
44170 1 0 0 0 0
44171 1 0 0 0 0
48172 1 0 0 0 0
49173 1 6 0 0 0
52174 1 0 0 0 0
54175 1 0 0 0 0
54176 1 0 0 0 0
54177 1 0 0 0 0
55178 1 0 0 0 0
55179 1 0 0 0 0
55180 1 0 0 0 0
58181 1 0 0 0 0
59182 1 0 0 0 0
59183 1 0 0 0 0
62184 1 0 0 0 0
64185 1 0 0 0 0
64186 1 0 0 0 0
64187 1 0 0 0 0
65188 1 0 0 0 0
65189 1 0 0 0 0
65190 1 0 0 0 0
68191 1 0 0 0 0
70192 1 0 0 0 0
70193 1 0 0 0 0
70194 1 0 0 0 0
71195 1 0 0 0 0
71196 1 0 0 0 0
71197 1 0 0 0 0
75198 1 0 0 0 0
75199 1 0 0 0 0
76200 1 0 0 0 0
76201 1 0 0 0 0
77202 1 0 0 0 0
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78204 1 6 0 0 0
81205 1 0 0 0 0
82206 1 1 0 0 0
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91218 1 0 0 0 0
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92220 1 0 0 0 0
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97224 1 0 0 0 0
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103233 1 0 0 0 0
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104235 1 0 0 0 0
106236 1 0 0 0 0
106237 1 0 0 0 0
110238 1 0 0 0 0
111239 1 1 0 0 0
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112241 1 0 0 0 0
113242 1 0 0 0 0
114243 1 0 0 0 0
114244 1 0 0 0 0
115245 1 6 0 0 0
116246 1 0 0 0 0
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116248 1 0 0 0 0
117249 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>
NP0001780
> <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])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])[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(25,96-62(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)71(119)91-57(43(8)9)65(113)95-74(15,16)67(115)83-38-56(105)93-76(19,20)69(117)98-78(23,24)72(120)99-33-27-28-52(99)64(112)89-51(36-42(6)7)63(111)94-77(21,22)70(118)97-75(17,18)68(116)90-48(29-31-53(80)102)60(108)86-47(39-100)34-40(2)3/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,91,119)(H,92,101)(H,93,105)(H,94,111)(H,95,113)(H,96,110)(H,97,118)(H,98,117)/t44-,45-,47-,48-,49-,50-,51-,52-,57+,79-/m1/s1
> <INCHI_KEY>
FGLKWUFRMRITAZ-UHFFFAOYSA-N
> <FORMULA>
C79H138N20O21
> <MOLECULAR_WEIGHT>
1704.092
> <EXACT_MASS>
1703.034541544
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
258
> <JCHEM_AVERAGE_POLARIZABILITY>
185.58430352950887
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(1R)-1-{[(1S)-1-({1-[({[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-methylethyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-1-methylpropyl]-2-[(2R)-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>
11.774992280139285
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.393379135239666
> <JCHEM_POLAR_SURFACE_AREA>
621.4199999999997
> <JCHEM_REFRACTIVITY>
435.58950000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
49
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
N-[(1R)-1-{[(1S)-1-({1-[({[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-methylethyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-1-methylpropyl]-2-[(2R)-2-[(2R)-2-[(2R)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]propanamido]pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0001780 (Trichovirin II 1a)
RDKit 3D
258258 0 0 0 0 0 0 0 0999 V2000
8.9946 1.3026 2.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6420 0.3071 1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9077 0.1759 -0.0749 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8061 1.7156 -0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6398 -0.4816 -1.1789 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7150 -1.2716 -1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2664 -1.5320 -0.0578 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3195 -1.8560 -2.4367 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5809 -2.3097 -3.4989 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5821 -1.5264 -4.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0066 -0.3211 -4.9177 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0896 -0.1013 -6.3748 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3723 0.7246 -4.2789 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6989 -1.3036 -2.5341 N 0 0 0 0 0 0 0 0 0 0 0 0
12.8567 -0.0136 -2.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7432 0.5433 -1.6539 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9583 0.9144 -1.8916 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0617 2.0300 -2.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6543 1.5443 -0.5154 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2796 0.9113 0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0483 -0.0787 0.1999 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2399 1.1640 1.9790 C 0 0 1 0 0 0 0 0 0 0 0 0
13.6108 0.0852 2.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1556 -1.2914 2.9531 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2290 -2.2134 1.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5631 -1.2455 3.6439 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6327 1.2920 2.3176 N 0 0 0 0 0 0 0 0 0 0 0 0
16.7304 1.8453 3.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5897 2.5275 4.0353 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0753 1.4980 2.4199 C 0 0 1 0 0 0 0 0 0 0 0 0
17.7662 1.7816 0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9889 2.4952 2.8343 N 0 0 0 0 0 0 0 0 0 0 0 0
19.9451 3.2430 3.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9585 4.0065 3.3699 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1434 2.2848 2.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9629 1.1591 1.6922 N 0 0 0 0 0 0 0 0 0 0 0 0
20.7496 -0.2071 1.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6678 -1.0886 2.3407 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6454 -0.7917 0.0178 C 0 0 2 0 0 0 0 0 0 0 0 0
20.7958 0.4259 -0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2177 -1.2819 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5582 -1.6529 -0.2361 N 0 0 0 0 0 0 0 0 0 0 0 0
22.4570 -2.7198 -0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7731 -2.7799 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0001780 (Trichovirin II 1a)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 8.995 1.303 2.097 0.00 0.00 C+0 HETATM 2 C UNK 0 9.642 0.307 1.132 0.00 0.00 C+0 HETATM 3 C UNK 0 8.908 0.176 -0.075 0.00 0.00 C+0 HETATM 4 C UNK 0 8.806 1.716 -0.651 0.00 0.00 C+0 HETATM 5 N UNK 0 9.640 -0.482 -1.179 0.00 0.00 N+0 HETATM 6 C UNK 0 10.715 -1.272 -1.206 0.00 0.00 C+0 HETATM 7 O UNK 0 11.266 -1.532 -0.058 0.00 0.00 O+0 HETATM 8 C UNK 0 11.319 -1.856 -2.437 0.00 0.00 C+0 HETATM 9 C UNK 0 10.581 -2.310 -3.499 0.00 0.00 C+0 HETATM 10 C UNK 0 9.582 -1.526 -4.301 0.00 0.00 C+0 HETATM 11 C UNK 0 10.007 -0.321 -4.918 0.00 0.00 C+0 HETATM 12 N UNK 0 10.090 -0.101 -6.375 0.00 0.00 N+0 HETATM 13 O UNK 0 10.372 0.725 -4.279 0.00 0.00 O+0 HETATM 14 N UNK 0 12.699 -1.304 -2.534 0.00 0.00 N+0 HETATM 15 C UNK 0 12.857 -0.014 -2.073 0.00 0.00 C+0 HETATM 16 O UNK 0 11.743 0.543 -1.654 0.00 0.00 O+0 HETATM 17 C UNK 0 13.958 0.914 -1.892 0.00 0.00 C+0 HETATM 18 C UNK 0 14.062 2.030 -2.816 0.00 0.00 C+0 HETATM 19 N UNK 0 13.654 1.544 -0.515 0.00 0.00 N+0 HETATM 20 C UNK 0 14.280 0.911 0.520 0.00 0.00 C+0 HETATM 21 O UNK 0 15.048 -0.079 0.200 0.00 0.00 O+0 HETATM 22 C UNK 0 14.240 1.164 1.979 0.00 0.00 C+0 HETATM 23 C UNK 0 13.611 0.085 2.822 0.00 0.00 C+0 HETATM 24 C UNK 0 14.156 -1.291 2.953 0.00 0.00 C+0 HETATM 25 C UNK 0 14.229 -2.213 1.795 0.00 0.00 C+0 HETATM 26 C UNK 0 15.563 -1.246 3.644 0.00 0.00 C+0 HETATM 27 N UNK 0 15.633 1.292 2.318 0.00 0.00 N+0 HETATM 28 C UNK 0 16.730 1.845 3.071 0.00 0.00 C+0 HETATM 29 O UNK 0 16.590 2.527 4.035 0.00 0.00 O+0 HETATM 30 C UNK 0 18.075 1.498 2.420 0.00 0.00 C+0 HETATM 31 C UNK 0 17.766 1.782 0.886 0.00 0.00 C+0 HETATM 32 N UNK 0 18.989 2.495 2.834 0.00 0.00 N+0 HETATM 33 C UNK 0 19.945 3.243 3.103 0.00 0.00 C+0 HETATM 34 O UNK 0 20.959 4.006 3.370 0.00 0.00 O+0 HETATM 35 C UNK 0 21.143 2.285 2.241 0.00 0.00 C+0 HETATM 36 N UNK 0 20.963 1.159 1.692 0.00 0.00 N+0 HETATM 37 C UNK 0 20.750 -0.207 1.470 0.00 0.00 C+0 HETATM 38 O UNK 0 20.668 -1.089 2.341 0.00 0.00 O+0 HETATM 39 C UNK 0 20.645 -0.792 0.018 0.00 0.00 C+0 HETATM 40 C UNK 0 20.796 0.426 -0.896 0.00 0.00 C+0 HETATM 41 C UNK 0 19.218 -1.282 -0.077 0.00 0.00 C+0 HETATM 42 N UNK 0 21.558 -1.653 -0.236 0.00 0.00 N+0 HETATM 43 C UNK 0 22.457 -2.720 -0.725 0.00 0.00 C+0 HETATM 44 C UNK 0 23.773 -2.780 0.019 0.00 0.00 C+0 HETATM 45 O UNK 0 22.255 -3.490 -1.618 0.00 0.00 O+0 HETATM 46 C UNK 0 7.561 -0.370 -0.220 0.00 0.00 C+0 HETATM 47 O UNK 0 7.497 -1.620 -0.464 0.00 0.00 O+0 HETATM 48 N UNK 0 6.364 0.387 -0.113 0.00 0.00 N+0 HETATM 49 C UNK 0 5.122 -0.277 -0.457 0.00 0.00 C+0 HETATM 50 C UNK 0 4.129 0.891 -0.639 0.00 0.00 C+0 HETATM 51 O UNK 0 4.500 2.088 -0.515 0.00 0.00 O+0 HETATM 52 N UNK 0 2.849 0.525 -0.911 0.00 0.00 N+0 HETATM 53 C UNK 0 1.610 1.262 -0.966 0.00 0.00 C+0 HETATM 54 C UNK 0 1.443 2.215 0.215 0.00 0.00 C+0 HETATM 55 C UNK 0 1.167 1.834 -2.228 0.00 0.00 C+0 HETATM 56 C UNK 0 0.759 0.005 -0.579 0.00 0.00 C+0 HETATM 57 O UNK 0 0.779 -0.919 -1.355 0.00 0.00 O+0 HETATM 58 N UNK 0 0.086 -0.009 0.631 0.00 0.00 N+0 HETATM 59 C UNK 0 -0.605 -1.311 0.909 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.684 -1.394 -0.042 0.00 0.00 C+0 HETATM 61 O UNK 0 -2.411 -2.457 -0.044 0.00 0.00 O+0 HETATM 62 N UNK 0 -1.996 -0.354 -0.932 0.00 0.00 N+0 HETATM 63 C UNK 0 -3.296 -0.636 -1.671 0.00 0.00 C+0 HETATM 64 C UNK 0 -3.617 0.571 -2.441 0.00 0.00 C+0 HETATM 65 C UNK 0 -3.154 -1.862 -2.437 0.00 0.00 C+0 HETATM 66 C UNK 0 -4.114 -0.800 -0.430 0.00 0.00 C+0 HETATM 67 O UNK 0 -3.911 0.186 0.376 0.00 0.00 O+0 HETATM 68 N UNK 0 -4.981 -1.772 0.028 0.00 0.00 N+0 HETATM 69 C UNK 0 -5.510 -1.562 1.422 0.00 0.00 C+0 HETATM 70 C UNK 0 -6.444 -2.746 1.666 0.00 0.00 C+0 HETATM 71 C UNK 0 -4.323 -1.703 2.337 0.00 0.00 C+0 HETATM 72 C UNK 0 -6.167 -0.317 1.404 0.00 0.00 C+0 HETATM 73 O UNK 0 -6.359 0.230 0.230 0.00 0.00 O+0 HETATM 74 N UNK 0 -6.691 0.502 2.484 0.00 0.00 N+0 HETATM 75 C UNK 0 -6.625 0.433 3.879 0.00 0.00 C+0 HETATM 76 C UNK 0 -8.010 0.986 4.278 0.00 0.00 C+0 HETATM 77 C UNK 0 -8.315 2.007 3.287 0.00 0.00 C+0 HETATM 78 C UNK 0 -7.671 1.591 2.085 0.00 0.00 C+0 HETATM 79 C UNK 0 -8.579 0.685 1.267 0.00 0.00 C+0 HETATM 80 O UNK 0 -8.994 -0.351 1.888 0.00 0.00 O+0 HETATM 81 N UNK 0 -8.922 0.867 -0.054 0.00 0.00 N+0 HETATM 82 C UNK 0 -9.674 -0.314 -0.665 0.00 0.00 C+0 HETATM 83 C UNK 0 -8.694 -1.154 -1.506 0.00 0.00 C+0 HETATM 84 C UNK 0 -8.184 -0.567 -2.731 0.00 0.00 C+0 HETATM 85 C UNK 0 -7.563 0.737 -2.843 0.00 0.00 C+0 HETATM 86 C UNK 0 -8.923 -1.088 -3.969 0.00 0.00 C+0 HETATM 87 C UNK 0 -10.789 0.218 -1.384 0.00 0.00 C+0 HETATM 88 O UNK 0 -11.082 1.448 -1.351 0.00 0.00 O+0 HETATM 89 N UNK 0 -11.603 -0.633 -2.203 0.00 0.00 N+0 HETATM 90 C UNK 0 -12.726 0.059 -2.874 0.00 0.00 C+0 HETATM 91 C UNK 0 -13.505 -0.941 -3.710 0.00 0.00 C+0 HETATM 92 C UNK 0 -12.273 1.153 -3.784 0.00 0.00 C+0 HETATM 93 C UNK 0 -13.554 0.589 -1.783 0.00 0.00 C+0 HETATM 94 O UNK 0 -13.180 0.098 -0.567 0.00 0.00 O+0 HETATM 95 N UNK 0 -14.608 1.431 -1.710 0.00 0.00 N+0 HETATM 96 C UNK 0 -15.346 1.808 -0.503 0.00 0.00 C+0 HETATM 97 C UNK 0 -16.348 2.882 -0.797 0.00 0.00 C+0 HETATM 98 C UNK 0 -14.320 2.297 0.475 0.00 0.00 C+0 HETATM 99 C UNK 0 -16.007 0.608 0.057 0.00 0.00 C+0 HETATM 100 O UNK 0 -15.546 -0.563 -0.040 0.00 0.00 O+0 HETATM 101 N UNK 0 -17.252 0.742 0.701 0.00 0.00 N+0 HETATM 102 C UNK 0 -17.890 -0.548 1.138 0.00 0.00 C+0 HETATM 103 C UNK 0 -18.598 -1.062 -0.052 0.00 0.00 C+0 HETATM 104 C UNK 0 -19.208 -2.417 0.012 0.00 0.00 C+0 HETATM 105 C UNK 0 -20.048 -2.640 -1.155 0.00 0.00 C+0 HETATM 106 N UNK 0 -19.822 -1.929 -2.353 0.00 0.00 N+0 HETATM 107 O UNK 0 -20.960 -3.429 -1.127 0.00 0.00 O+0 HETATM 108 C UNK 0 -18.847 -0.114 2.183 0.00 0.00 C+0 HETATM 109 O UNK 0 -18.357 0.551 3.207 0.00 0.00 O+0 HETATM 110 N UNK 0 -20.221 -0.350 2.103 0.00 0.00 N+0 HETATM 111 C UNK 0 -21.340 -0.066 2.912 0.00 0.00 C+0 HETATM 112 C UNK 0 -20.713 0.541 4.247 0.00 0.00 C+0 HETATM 113 O UNK 0 -21.748 0.743 5.142 0.00 0.00 O+0 HETATM 114 C UNK 0 -22.257 0.995 2.379 0.00 0.00 C+0 HETATM 115 C UNK 0 -22.815 0.783 0.989 0.00 0.00 C+0 HETATM 116 C UNK 0 -21.766 0.780 -0.066 0.00 0.00 C+0 HETATM 117 C UNK 0 -23.526 -0.593 0.952 0.00 0.00 C+0 HETATM 118 C UNK 0 4.494 -1.068 0.672 0.00 0.00 C+0 HETATM 119 C UNK 0 4.217 -0.255 1.917 0.00 0.00 C+0 HETATM 120 C UNK 0 5.077 -2.423 0.888 0.00 0.00 C+0 HETATM 121 H UNK 0 9.284 1.077 3.139 0.00 0.00 H+0 HETATM 122 H UNK 0 9.334 2.366 1.924 0.00 0.00 H+0 HETATM 123 H UNK 0 7.870 1.266 2.047 0.00 0.00 H+0 HETATM 124 H UNK 0 9.781 -0.664 1.650 0.00 0.00 H+0 HETATM 125 H UNK 0 10.664 0.768 0.937 0.00 0.00 H+0 HETATM 126 H UNK 0 8.199 2.240 0.103 0.00 0.00 H+0 HETATM 127 H UNK 0 8.374 1.553 -1.646 0.00 0.00 H+0 HETATM 128 H UNK 0 9.813 2.051 -0.660 0.00 0.00 H+0 HETATM 129 H UNK 0 9.153 -0.220 -2.149 0.00 0.00 H+0 HETATM 130 H UNK 0 11.663 -2.922 -1.876 0.00 0.00 H+0 HETATM 131 H UNK 0 9.941 -3.281 -3.244 0.00 0.00 H+0 HETATM 132 H UNK 0 11.240 -2.809 -4.349 0.00 0.00 H+0 HETATM 133 H UNK 0 9.284 -2.215 -5.219 0.00 0.00 H+0 HETATM 134 H UNK 0 8.570 -1.451 -3.832 0.00 0.00 H+0 HETATM 135 H UNK 0 9.277 -0.093 -6.935 0.00 0.00 H+0 HETATM 136 H UNK 0 11.025 0.038 -6.771 0.00 0.00 H+0 HETATM 137 H UNK 0 13.481 -1.877 -2.908 0.00 0.00 H+0 HETATM 138 H UNK 0 14.874 0.347 -1.801 0.00 0.00 H+0 HETATM 139 H UNK 0 14.076 1.688 -3.897 0.00 0.00 H+0 HETATM 140 H UNK 0 15.007 2.624 -2.585 0.00 0.00 H+0 HETATM 141 H UNK 0 13.168 2.744 -2.780 0.00 0.00 H+0 HETATM 142 H UNK 0 13.018 2.333 -0.537 0.00 0.00 H+0 HETATM 143 H UNK 0 13.627 2.025 2.203 0.00 0.00 H+0 HETATM 144 H UNK 0 13.392 0.440 3.876 0.00 0.00 H+0 HETATM 145 H UNK 0 12.540 -0.072 2.424 0.00 0.00 H+0 HETATM 146 H UNK 0 13.494 -1.822 3.757 0.00 0.00 H+0 HETATM 147 H UNK 0 13.537 -1.910 1.023 0.00 0.00 H+0 HETATM 148 H UNK 0 13.793 -3.285 2.090 0.00 0.00 H+0 HETATM 149 H UNK 0 15.247 -2.450 1.405 0.00 0.00 H+0 HETATM 150 H UNK 0 15.730 -2.201 4.145 0.00 0.00 H+0 HETATM 151 H UNK 0 16.291 -1.072 2.877 0.00 0.00 H+0 HETATM 152 H UNK 0 15.603 -0.377 4.319 0.00 0.00 H+0 HETATM 153 H UNK 0 15.305 2.684 2.229 0.00 0.00 H+0 HETATM 154 H UNK 0 18.331 0.514 2.554 0.00 0.00 H+0 HETATM 155 H UNK 0 16.910 2.468 0.898 0.00 0.00 H+0 HETATM 156 H UNK 0 17.547 0.843 0.499 0.00 0.00 H+0 HETATM 157 H UNK 0 18.651 2.322 0.551 0.00 0.00 H+0 HETATM 158 H UNK 0 18.033 3.376 3.289 0.00 0.00 H+0 HETATM 159 H UNK 0 21.316 3.187 1.494 0.00 0.00 H+0 HETATM 160 H UNK 0 22.010 2.475 2.916 0.00 0.00 H+0 HETATM 161 H UNK 0 20.610 0.780 3.106 0.00 0.00 H+0 HETATM 162 H UNK 0 21.980 0.589 -0.984 0.00 0.00 H+0 HETATM 163 H UNK 0 20.415 0.312 -1.919 0.00 0.00 H+0 HETATM 164 H UNK 0 20.375 1.310 -0.376 0.00 0.00 H+0 HETATM 165 H UNK 0 18.737 -1.206 0.868 0.00 0.00 H+0 HETATM 166 H UNK 0 19.237 -2.369 -0.396 0.00 0.00 H+0 HETATM 167 H UNK 0 18.614 -0.792 -0.864 0.00 0.00 H+0 HETATM 168 H UNK 0 20.808 -1.996 -1.444 0.00 0.00 H+0 HETATM 169 H UNK 0 24.319 -1.800 -0.234 0.00 0.00 H+0 HETATM 170 H UNK 0 24.390 -3.600 -0.366 0.00 0.00 H+0 HETATM 171 H UNK 0 23.622 -2.840 1.067 0.00 0.00 H+0 HETATM 172 H UNK 0 6.460 1.377 0.199 0.00 0.00 H+0 HETATM 173 H UNK 0 5.146 -0.930 -1.281 0.00 0.00 H+0 HETATM 174 H UNK 0 2.700 -0.510 -1.230 0.00 0.00 H+0 HETATM 175 H UNK 0 2.018 3.128 -0.008 0.00 0.00 H+0 HETATM 176 H UNK 0 1.861 1.704 1.144 0.00 0.00 H+0 HETATM 177 H UNK 0 0.359 2.402 0.376 0.00 0.00 H+0 HETATM 178 H UNK 0 0.425 2.661 -2.047 0.00 0.00 H+0 HETATM 179 H UNK 0 0.729 1.131 -2.993 0.00 0.00 H+0 HETATM 180 H UNK 0 2.029 2.371 -2.708 0.00 0.00 H+0 HETATM 181 H UNK 0 -0.007 0.715 1.353 0.00 0.00 H+0 HETATM 182 H UNK 0 0.213 -2.097 0.820 0.00 0.00 H+0 HETATM 183 H UNK 0 -0.928 -1.308 1.952 0.00 0.00 H+0 HETATM 184 H UNK 0 -1.534 0.491 -1.158 0.00 0.00 H+0 HETATM 185 H UNK 0 -4.519 0.538 -3.086 0.00 0.00 H+0 HETATM 186 H UNK 0 -2.735 0.852 -3.094 0.00 0.00 H+0 HETATM 187 H UNK 0 -3.652 1.485 -1.716 0.00 0.00 H+0 HETATM 188 H UNK 0 -3.880 -2.657 -2.127 0.00 0.00 H+0 HETATM 189 H UNK 0 -3.396 -1.668 -3.537 0.00 0.00 H+0 HETATM 190 H UNK 0 -2.113 -2.257 -2.352 0.00 0.00 H+0 HETATM 191 H UNK 0 -5.265 -2.610 -0.511 0.00 0.00 H+0 HETATM 192 H UNK 0 -6.337 -3.115 2.671 0.00 0.00 H+0 HETATM 193 H UNK 0 -7.484 -2.489 1.382 0.00 0.00 H+0 HETATM 194 H UNK 0 -6.145 -3.599 0.966 0.00 0.00 H+0 HETATM 195 H UNK 0 -4.529 -1.717 3.434 0.00 0.00 H+0 HETATM 196 H UNK 0 -3.573 -0.957 2.186 0.00 0.00 H+0 HETATM 197 H UNK 0 -3.928 -2.749 2.154 0.00 0.00 H+0 HETATM 198 H UNK 0 -5.796 1.050 4.338 0.00 0.00 H+0 HETATM 199 H UNK 0 -6.459 -0.608 4.318 0.00 0.00 H+0 HETATM 200 H UNK 0 -8.808 0.194 4.250 0.00 0.00 H+0 HETATM 201 H UNK 0 -7.941 1.421 5.319 0.00 0.00 H+0 HETATM 202 H UNK 0 -9.386 2.186 3.145 0.00 0.00 H+0 HETATM 203 H UNK 0 -7.859 2.985 3.645 0.00 0.00 H+0 HETATM 204 H UNK 0 -7.160 2.332 1.454 0.00 0.00 H+0 HETATM 205 H UNK 0 -8.700 1.674 -0.615 0.00 0.00 H+0 HETATM 206 H UNK 0 -10.002 -0.919 0.172 0.00 0.00 H+0 HETATM 207 H UNK 0 -9.267 -2.078 -1.794 0.00 0.00 H+0 HETATM 208 H UNK 0 -7.953 -1.563 -0.768 0.00 0.00 H+0 HETATM 209 H UNK 0 -7.178 -1.252 -2.830 0.00 0.00 H+0 HETATM 210 H UNK 0 -6.946 1.155 -2.060 0.00 0.00 H+0 HETATM 211 H UNK 0 -6.918 0.805 -3.785 0.00 0.00 H+0 HETATM 212 H UNK 0 -8.421 1.486 -3.095 0.00 0.00 H+0 HETATM 213 H UNK 0 -9.503 -2.006 -3.616 0.00 0.00 H+0 HETATM 214 H UNK 0 -9.514 -0.324 -4.447 0.00 0.00 H+0 HETATM 215 H UNK 0 -8.166 -1.495 -4.697 0.00 0.00 H+0 HETATM 216 H UNK 0 -11.439 -1.612 -2.320 0.00 0.00 H+0 HETATM 217 H UNK 0 -13.819 -1.835 -3.138 0.00 0.00 H+0 HETATM 218 H UNK 0 -14.303 -0.430 -4.228 0.00 0.00 H+0 HETATM 219 H UNK 0 -12.749 -1.296 -4.520 0.00 0.00 H+0 HETATM 220 H UNK 0 -11.255 1.085 -4.115 0.00 0.00 H+0 HETATM 221 H UNK 0 -12.938 1.274 -4.683 0.00 0.00 H+0 HETATM 222 H UNK 0 -12.347 2.114 -3.198 0.00 0.00 H+0 HETATM 223 H UNK 0 -14.970 1.893 -2.613 0.00 0.00 H+0 HETATM 224 H UNK 0 -17.398 2.559 -0.729 0.00 0.00 H+0 HETATM 225 H UNK 0 -16.166 3.715 -0.091 0.00 0.00 H+0 HETATM 226 H UNK 0 -16.158 3.285 -1.849 0.00 0.00 H+0 HETATM 227 H UNK 0 -14.202 1.597 1.338 0.00 0.00 H+0 HETATM 228 H UNK 0 -14.631 3.293 0.951 0.00 0.00 H+0 HETATM 229 H UNK 0 -13.332 2.435 0.049 0.00 0.00 H+0 HETATM 230 H UNK 0 -17.710 1.592 0.877 0.00 0.00 H+0 HETATM 231 H UNK 0 -17.142 -1.233 1.533 0.00 0.00 H+0 HETATM 232 H UNK 0 -19.277 -0.349 -0.442 0.00 0.00 H+0 HETATM 233 H UNK 0 -17.775 -1.160 -0.888 0.00 0.00 H+0 HETATM 234 H UNK 0 -18.343 -3.183 -0.157 0.00 0.00 H+0 HETATM 235 H UNK 0 -19.611 -2.725 0.965 0.00 0.00 H+0 HETATM 236 H UNK 0 -19.772 -0.847 -2.381 0.00 0.00 H+0 HETATM 237 H UNK 0 -19.622 -2.368 -3.278 0.00 0.00 H+0 HETATM 238 H UNK 0 -20.506 -0.901 1.153 0.00 0.00 H+0 HETATM 239 H UNK 0 -21.830 -0.966 3.295 0.00 0.00 H+0 HETATM 240 H UNK 0 -20.220 1.464 3.893 0.00 0.00 H+0 HETATM 241 H UNK 0 -19.991 -0.171 4.655 0.00 0.00 H+0 HETATM 242 H UNK 0 -22.305 -0.131 5.112 0.00 0.00 H+0 HETATM 243 H UNK 0 -21.683 1.982 2.403 0.00 0.00 H+0 HETATM 244 H UNK 0 -23.132 1.127 3.090 0.00 0.00 H+0 HETATM 245 H UNK 0 -23.582 1.560 0.802 0.00 0.00 H+0 HETATM 246 H UNK 0 -22.029 1.628 -0.775 0.00 0.00 H+0 HETATM 247 H UNK 0 -21.638 -0.122 -0.659 0.00 0.00 H+0 HETATM 248 H UNK 0 -20.776 1.097 0.346 0.00 0.00 H+0 HETATM 249 H UNK 0 -22.924 -1.348 1.454 0.00 0.00 H+0 HETATM 250 H UNK 0 -24.453 -0.526 1.510 0.00 0.00 H+0 HETATM 251 H UNK 0 -23.714 -0.867 -0.130 0.00 0.00 H+0 HETATM 252 H UNK 0 3.440 -1.280 0.288 0.00 0.00 H+0 HETATM 253 H UNK 0 4.718 0.759 1.769 0.00 0.00 H+0 HETATM 254 H UNK 0 3.178 -0.054 2.080 0.00 0.00 H+0 HETATM 255 H UNK 0 4.593 -0.759 2.888 0.00 0.00 H+0 HETATM 256 H UNK 0 5.233 -2.868 -0.109 0.00 0.00 H+0 HETATM 257 H UNK 0 4.267 -3.142 1.297 0.00 0.00 H+0 HETATM 258 H UNK 0 5.907 -2.476 1.576 0.00 0.00 H+0 CONECT 1 2 121 122 123 CONECT 2 1 3 124 125 CONECT 3 2 4 5 46 CONECT 4 3 126 127 128 CONECT 5 3 6 129 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 14 130 CONECT 9 8 10 131 132 CONECT 10 9 11 133 134 CONECT 11 10 12 13 CONECT 12 11 135 136 CONECT 13 11 CONECT 14 8 15 137 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 19 138 CONECT 18 17 139 140 141 CONECT 19 17 20 142 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 27 143 CONECT 23 22 24 144 145 CONECT 24 23 25 26 146 CONECT 25 24 147 148 149 CONECT 26 24 150 151 152 CONECT 27 22 28 153 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 32 154 CONECT 31 30 155 156 157 CONECT 32 30 33 158 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 159 160 CONECT 36 35 37 161 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 41 42 CONECT 40 39 162 163 164 CONECT 41 39 165 166 167 CONECT 42 39 43 168 CONECT 43 42 44 45 CONECT 44 43 169 170 171 CONECT 45 43 CONECT 46 3 47 48 CONECT 47 46 CONECT 48 46 49 172 CONECT 49 48 50 118 173 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 174 CONECT 53 52 54 55 56 CONECT 54 53 175 176 177 CONECT 55 53 178 179 180 CONECT 56 53 57 58 CONECT 57 56 CONECT 58 56 59 181 CONECT 59 58 60 182 183 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 184 CONECT 63 62 64 65 66 CONECT 64 63 185 186 187 CONECT 65 63 188 189 190 CONECT 66 63 67 68 CONECT 67 66 CONECT 68 66 69 191 CONECT 69 68 70 71 72 CONECT 70 69 192 193 194 CONECT 71 69 195 196 197 CONECT 72 69 73 74 CONECT 73 72 CONECT 74 72 75 78 CONECT 75 74 76 198 199 CONECT 76 75 77 200 201 CONECT 77 76 78 202 203 CONECT 78 77 79 74 204 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 82 205 CONECT 82 81 83 87 206 CONECT 83 82 84 207 208 CONECT 84 83 85 86 209 CONECT 85 84 210 211 212 CONECT 86 84 213 214 215 CONECT 87 82 88 89 CONECT 88 87 CONECT 89 87 90 216 CONECT 90 89 91 92 93 CONECT 91 90 217 218 219 CONECT 92 90 220 221 222 CONECT 93 90 94 95 CONECT 94 93 CONECT 95 93 96 223 CONECT 96 95 97 98 99 CONECT 97 96 224 225 226 CONECT 98 96 227 228 229 CONECT 99 96 100 101 CONECT 100 99 CONECT 101 99 102 230 CONECT 102 101 103 108 231 CONECT 103 102 104 232 233 CONECT 104 103 105 234 235 CONECT 105 104 106 107 CONECT 106 105 236 237 CONECT 107 105 CONECT 108 102 109 110 CONECT 109 108 CONECT 110 108 111 238 CONECT 111 110 112 114 239 CONECT 112 111 113 240 241 CONECT 113 112 242 CONECT 114 111 115 243 244 CONECT 115 114 116 117 245 CONECT 116 115 246 247 248 CONECT 117 115 249 250 251 CONECT 118 49 119 120 252 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 9 CONECT 132 9 CONECT 133 10 CONECT 134 10 CONECT 135 12 CONECT 136 12 CONECT 137 14 CONECT 138 17 CONECT 139 18 CONECT 140 18 CONECT 141 18 CONECT 142 19 CONECT 143 22 CONECT 144 23 CONECT 145 23 CONECT 146 24 CONECT 147 25 CONECT 148 25 CONECT 149 25 CONECT 150 26 CONECT 151 26 CONECT 152 26 CONECT 153 27 CONECT 154 30 CONECT 155 31 CONECT 156 31 CONECT 157 31 CONECT 158 32 CONECT 159 35 CONECT 160 35 CONECT 161 36 CONECT 162 40 CONECT 163 40 CONECT 164 40 CONECT 165 41 CONECT 166 41 CONECT 167 41 CONECT 168 42 CONECT 169 44 CONECT 170 44 CONECT 171 44 CONECT 172 48 CONECT 173 49 CONECT 174 52 CONECT 175 54 CONECT 176 54 CONECT 177 54 CONECT 178 55 CONECT 179 55 CONECT 180 55 CONECT 181 58 CONECT 182 59 CONECT 183 59 CONECT 184 62 CONECT 185 64 CONECT 186 64 CONECT 187 64 CONECT 188 65 CONECT 189 65 CONECT 190 65 CONECT 191 68 CONECT 192 70 CONECT 193 70 CONECT 194 70 CONECT 195 71 CONECT 196 71 CONECT 197 71 CONECT 198 75 CONECT 199 75 CONECT 200 76 CONECT 201 76 CONECT 202 77 CONECT 203 77 CONECT 204 78 CONECT 205 81 CONECT 206 82 CONECT 207 83 CONECT 208 83 CONECT 209 84 CONECT 210 85 CONECT 211 85 CONECT 212 85 CONECT 213 86 CONECT 214 86 CONECT 215 86 CONECT 216 89 CONECT 217 91 CONECT 218 91 CONECT 219 91 CONECT 220 92 CONECT 221 92 CONECT 222 92 CONECT 223 95 CONECT 224 97 CONECT 225 97 CONECT 226 97 CONECT 227 98 CONECT 228 98 CONECT 229 98 CONECT 230 101 CONECT 231 102 CONECT 232 103 CONECT 233 103 CONECT 234 104 CONECT 235 104 CONECT 236 106 CONECT 237 106 CONECT 238 110 CONECT 239 111 CONECT 240 112 CONECT 241 112 CONECT 242 113 CONECT 243 114 CONECT 244 114 CONECT 245 115 CONECT 246 116 CONECT 247 116 CONECT 248 116 CONECT 249 117 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 NP0001780 (Trichovirin II 1a)[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])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])[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 NP0001780 (Trichovirin II 1a)InChI=1S/C79H138N20O21/c1-26-79(25,96-62(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)71(119)91-57(43(8)9)65(113)95-74(15,16)67(115)83-38-56(105)93-76(19,20)69(117)98-78(23,24)72(120)99-33-27-28-52(99)64(112)89-51(36-42(6)7)63(111)94-77(21,22)70(118)97-75(17,18)68(116)90-48(29-31-53(80)102)60(108)86-47(39-100)34-40(2)3/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,91,119)(H,92,101)(H,93,105)(H,94,111)(H,95,113)(H,96,110)(H,97,118)(H,98,117)/t44-,45-,47-,48-,49-,50-,51-,52-,57+,79-/m1/s1 3D Structure for NP0001780 (Trichovirin II 1a) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C79H138N20O21 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1704.0920 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1703.03454 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(1R)-1-{[(1S)-1-({1-[({[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-methylethyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-1-methylpropyl]-2-[(2R)-2-[(2R)-2-[(2R)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]propanamido]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(1R)-1-{[(1S)-1-({1-[({[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-methylethyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-1-methylpropyl]-2-[(2R)-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)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(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)NC(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(25,96-62(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)71(119)91-57(43(8)9)65(113)95-74(15,16)67(115)83-38-56(105)93-76(19,20)69(117)98-78(23,24)72(120)99-33-27-28-52(99)64(112)89-51(36-42(6)7)63(111)94-77(21,22)70(118)97-75(17,18)68(116)90-48(29-31-53(80)102)60(108)86-47(39-100)34-40(2)3/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,91,119)(H,92,101)(H,93,105)(H,94,111)(H,95,113)(H,96,110)(H,97,118)(H,98,117) | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FGLKWUFRMRITAZ-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 | NPA012892 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444836 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586675 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||
