Showing NP-Card for Trichovirin II 3a (NP0001784)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-10-21 16:37:31 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:16 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0001784 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trichovirin II 3a | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trichovirin II 3a is found in Trichoderma and Trichoderma viride. Based on a literature review very few articles have been published on 2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-2-methylpropylidene}amino)ethylidene]amino}propylidene)amino]-4-methylpentylidene}amino)-2-methylpropylidene]amino}-N-(1-{[1-({1-[({[1-({1-[2-({1-[(1-{[1-({1-[(1-hydroxy-4-methylpentan-2-yl)-C-hydroxycarbonimidoyl]-3-(C-hydroxycarbonimidoyl)propyl}-C-hydroxycarbonimidoyl)-1-methylethyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}-C-hydroxycarbonimidoyl)-1-methylethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}-1-methylpropyl)pentanediimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0001784 (Trichovirin II 3a)
Mrv1652307012117053D
261261 0 0 0 0 999 V2000
2.1193 3.0961 -6.7460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9909 2.7896 -5.5582 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.7844 3.4346 -0.9893 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8172 2.2017 -0.1837 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2426 1.7432 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.9827 5.0493 1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
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121261 1 0 0 0 0
M END
3D MOL for NP0001784 (Trichovirin II 3a)
RDKit 3D
261261 0 0 0 0 0 0 0 0999 V2000
2.1193 3.0961 -6.7460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9909 2.7896 -5.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.8172 2.2017 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2426 1.7432 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.9827 5.0493 1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2018 4.6019 1.3380 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4979 5.8045 2.3845 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9051 6.2259 3.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1244 7.2009 1.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1845 4.8481 4.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1025 6.8945 5.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2424 -2.7592 -4.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4185 -1.6997 -6.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5073 -3.9020 -7.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9570 -3.4965 -6.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0148 -4.7450 -4.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3683 -6.6414 -5.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7230 -5.3223 -6.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7792 -5.1050 -4.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7860 -5.6443 -5.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9789 -5.8525 -7.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6056 -6.9549 -5.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6368 -2.9163 -4.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2782 0.2586 -2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4519 0.1959 -2.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4146 -0.0591 -4.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4514 -1.1361 -2.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2722 -2.6246 -3.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9522 -2.6408 -1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3084 -0.2723 -0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5575 -2.6071 1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8568 -3.0059 1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0246 -1.9982 2.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5488 1.1000 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6650 0.0060 2.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9682 0.0180 1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8763 0.8912 2.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0052 -0.8435 4.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4785 4.9136 2.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5179 1.1598 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1598 2.0606 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
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11 13 2 0
8 14 1 0
14 15 1 0
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17 15 1 6
17 18 1 0
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21 22 2 0
21 23 1 0
23 24 1 0
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25 27 1 0
23 28 1 0
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29 31 1 0
31 32 1 0
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40 38 1 6
40 41 1 0
40 42 1 0
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43 44 1 0
44 45 1 0
44 46 2 0
3 47 1 1
47 48 2 0
47 49 1 0
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50 51 1 0
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54 55 1 0
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57 58 2 0
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63 64 1 0
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97100 1 6
100101 2 0
100102 1 0
102103 1 0
103104 1 0
104105 1 0
105106 1 0
106107 1 0
106108 2 0
103109 1 0
109110 2 0
109111 1 0
111112 1 0
112113 1 0
113114 1 0
112115 1 0
115116 1 0
116117 1 0
116118 1 0
50119 1 0
119120 1 0
119121 1 0
79 75 1 0
1122 1 0
1123 1 0
1124 1 0
2125 1 0
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4128 1 0
4129 1 0
5130 1 0
8131 1 6
9132 1 0
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10134 1 0
10135 1 0
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14138 1 0
18139 1 0
18140 1 0
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19142 1 0
19143 1 0
19144 1 0
20145 1 0
23146 1 6
24147 1 0
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25149 1 1
26150 1 0
26151 1 0
26152 1 0
27153 1 0
27154 1 0
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31157 1 1
32158 1 0
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32160 1 0
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36162 1 0
36163 1 0
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41165 1 0
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50176 1 6
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60185 1 0
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63187 1 0
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102233 1 0
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114245 1 0
115246 1 0
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118253 1 0
118254 1 0
119255 1 6
120256 1 0
120257 1 0
120258 1 0
121259 1 0
121260 1 0
121261 1 0
M END
3D SDF for NP0001784 (Trichovirin II 3a)
Mrv1652307012117053D
261261 0 0 0 0 999 V2000
2.1193 3.0961 -6.7460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9909 2.7896 -5.5582 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4344 3.1679 -4.2295 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1432 4.8021 -4.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4245 3.4877 -3.2607 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3866 3.8132 -1.9033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2555 3.7690 -1.3020 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5759 4.2173 -1.1886 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7844 3.4346 -0.9893 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8172 2.2017 -0.1837 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2426 1.7432 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7195 0.5623 0.4110 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0884 2.5074 -0.7509 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2209 4.8092 0.0771 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9827 5.0493 1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2018 4.6019 1.3380 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4979 5.8045 2.3845 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9051 6.2259 3.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1244 7.2009 1.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6822 5.5504 3.3715 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1845 4.8481 4.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4534 3.8924 5.0841 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0581 5.8411 5.1108 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1025 6.8945 5.6000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6251 8.1622 6.0855 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6282 8.2308 7.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5129 9.2347 5.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4007 5.4435 6.2617 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0393 5.3275 6.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7665 5.5526 5.4797 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5620 4.9817 7.7605 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3656 6.0249 8.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4431 3.8193 7.6076 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4763 2.8582 8.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6475 3.3998 9.6431 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9335 1.6330 8.9914 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3833 0.4251 9.3873 N 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1608 -0.5304 7.3651 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9182 -2.0437 9.1159 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2375 -2.6475 8.8692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5518 -1.9771 10.5449 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9196 -2.6829 8.2453 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3367 -3.9101 8.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2707 -4.3511 7.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5509 -4.7573 9.3217 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0960 2.7466 -3.9983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1467 3.4917 -4.4799 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6532 1.5992 -3.2927 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7370 1.2491 -3.1682 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9105 0.0041 -2.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0797 -0.2322 -1.6062 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9897 -0.9016 -2.4933 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1964 -2.1154 -1.7939 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5438 -1.9529 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9025 -2.9792 -1.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1511 -3.0320 -2.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4829 -4.2136 -1.5895 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3573 -5.2419 -2.1269 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8885 -5.9583 -3.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6544 -5.5470 -3.6417 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3521 -6.9861 -4.0636 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6549 -7.5077 -5.1976 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2647 -8.0299 -4.9256 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4447 -8.8540 -5.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6978 -6.8146 -6.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1021 -7.4973 -7.4986 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3285 -5.4983 -6.6815 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1973 -4.7149 -7.8675 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0423 -5.0015 -8.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4959 -5.1971 -8.6958 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4626 -3.2833 -7.6994 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6747 -2.9281 -7.5134 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5173 -2.2400 -7.7051 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5808 -0.9053 -8.1814 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5782 -0.0768 -6.9269 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8627 -0.9644 -5.9519 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4566 -2.2696 -6.7450 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0662 -2.2312 -6.9650 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5390 -1.9922 -8.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7476 -2.5359 -5.7473 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1545 -2.5179 -5.7673 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8900 -3.7077 -6.2811 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7210 -4.9731 -5.5053 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3516 -5.5155 -5.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8066 -5.9606 -5.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7081 -2.0962 -4.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8896 -1.4069 -3.7220 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9503 -2.2961 -3.8988 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3956 -1.7734 -2.6493 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3775 -0.2316 -2.8969 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8573 -2.0811 -2.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5514 -2.0839 -1.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8555 -3.0784 -1.4249 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6767 -1.1371 -0.3579 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1719 -1.0040 0.9464 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6610 -2.2744 1.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8770 0.1328 1.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7504 -0.8315 1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9597 -1.7128 0.6906 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1894 0.2245 2.0247 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1951 0.2820 2.1833 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6722 -0.8198 3.1509 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1224 -0.7426 4.5232 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4493 0.4762 5.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7953 0.8460 5.4197 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4623 1.1526 5.7933 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8721 1.5109 2.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2651 2.3810 3.2294 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2430 1.6881 2.2123 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0659 2.7893 2.6383 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6706 4.1634 2.2848 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4670 4.4852 0.9701 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4892 2.4086 2.6853 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1445 1.9770 1.4425 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2888 3.0232 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4810 1.2783 1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3620 2.4191 -2.3804 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8634 2.1822 -2.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7509 2.6153 -1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1132 2.6968 -6.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0943 4.2200 -6.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6434 2.7157 -7.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1491 1.6776 -5.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9737 3.2668 -5.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2767 4.7403 -5.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0632 5.1251 -5.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9184 5.2107 -3.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4509 3.4231 -3.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9943 5.1838 -1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1616 3.0634 -2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6711 4.0845 -0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1369 1.5008 -0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5405 2.2854 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7302 0.5213 0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1604 -0.2906 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1733 5.1269 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6221 6.3122 2.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7945 7.1720 3.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1595 5.4474 3.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8452 7.3804 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1355 6.9490 1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1150 7.9634 2.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6891 6.2432 3.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5026 6.2254 4.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7031 6.3877 6.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8550 7.0502 4.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6008 8.5709 6.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8508 7.4409 7.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5854 8.1620 6.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7132 9.2083 7.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1520 10.1498 5.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9145 8.9222 4.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5738 9.4742 4.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9797 5.1985 7.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2232 4.6571 8.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2462 5.5560 9.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7650 6.4403 9.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7191 6.8787 7.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0493 3.8147 6.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0489 1.5885 10.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8743 0.9710 8.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5236 0.1953 10.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2334 -3.3138 7.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0666 -1.9431 8.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5366 -3.3516 9.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3956 -1.5977 11.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3201 -3.0536 10.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6110 -1.4324 10.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6589 -2.0854 7.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1132 -3.3993 6.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5922 -4.7586 7.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6507 -4.9992 6.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3506 1.0113 -2.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2465 1.2787 -4.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7700 -0.6086 -3.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7935 -2.3598 0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6923 -0.8808 -0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5133 -2.4987 -0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0917 -3.7673 -1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9069 -3.5070 -2.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0118 -2.4504 -1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1053 -4.3358 -0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6415 -5.9427 -1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3539 -4.6979 -2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3128 -7.4139 -3.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0907 -9.0513 -5.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5029 -7.3934 -5.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0722 -8.2162 -3.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5196 -8.6741 -5.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1644 -9.6170 -4.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1845 -9.1553 -6.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1476 -4.8880 -5.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0152 -6.0539 -9.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1055 -4.7554 -8.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0749 -4.3041 -9.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2151 -5.6413 -8.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9699 -4.2998 -9.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1470 -5.8762 -9.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7225 -0.6282 -8.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4969 -0.6828 -8.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0988 0.9129 -7.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6217 0.1294 -6.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5521 -1.2473 -5.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9596 -0.5136 -5.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6571 -3.0542 -5.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2424 -2.7592 -4.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4185 -1.6997 -6.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5073 -3.9020 -7.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9570 -3.4965 -6.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0148 -4.7450 -4.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3683 -6.6414 -5.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7230 -5.3223 -6.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7792 -5.1050 -4.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7860 -5.6443 -5.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9789 -5.8525 -7.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6056 -6.9549 -5.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6368 -2.9163 -4.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2782 0.2586 -2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4519 0.1959 -2.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4146 -0.0591 -4.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4514 -1.1361 -2.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2722 -2.6246 -3.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9522 -2.6408 -1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3084 -0.2723 -0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5575 -2.6071 1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8568 -3.0059 1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0246 -1.9982 2.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5488 1.1000 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6650 0.0060 2.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9682 0.0180 1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8763 0.8912 2.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6616 -0.0782 1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7797 -0.6245 3.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5492 -1.8049 2.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5403 -1.6135 5.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0052 -0.8435 4.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1176 1.5764 6.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5695 0.3916 4.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6659 0.9721 1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7709 2.7787 3.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7740 4.5542 2.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4785 4.9136 2.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9044 5.3384 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6457 1.5559 3.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0702 3.2637 3.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5179 1.1598 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3712 3.2184 -0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0478 2.7089 -0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7150 3.9958 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9874 1.2415 0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1931 1.7390 2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3224 0.1791 1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2444 3.3339 -2.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2284 1.7143 -3.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4018 3.1699 -2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1239 1.6042 -1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5017 2.2997 -0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5403 3.6969 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1598 2.0606 -0.8579 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
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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
17 15 1 6 0 0 0
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17 19 1 0 0 0 0
17 20 1 0 0 0 0
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34 35 2 0 0 0 0
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36 37 1 0 0 0 0
37 38 1 0 0 0 0
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43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 2 0 0 0 0
3 47 1 1 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
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54 56 1 0 0 0 0
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59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
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70 72 1 0 0 0 0
70 73 1 1 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
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78 79 1 0 0 0 0
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100101 2 0 0 0 0
100102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
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103109 1 0 0 0 0
109110 2 0 0 0 0
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111112 1 0 0 0 0
112113 1 0 0 0 0
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112115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
116118 1 0 0 0 0
50119 1 0 0 0 0
119120 1 0 0 0 0
119121 1 0 0 0 0
79 75 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 6 0 0 0
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9133 1 0 0 0 0
10134 1 0 0 0 0
10135 1 0 0 0 0
12136 1 0 0 0 0
12137 1 0 0 0 0
14138 1 0 0 0 0
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18140 1 0 0 0 0
18141 1 0 0 0 0
19142 1 0 0 0 0
19143 1 0 0 0 0
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20145 1 0 0 0 0
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31157 1 1 0 0 0
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42168 1 0 0 0 0
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42170 1 0 0 0 0
43171 1 0 0 0 0
45172 1 0 0 0 0
45173 1 0 0 0 0
45174 1 0 0 0 0
49175 1 0 0 0 0
50176 1 6 0 0 0
53177 1 0 0 0 0
55178 1 0 0 0 0
55179 1 0 0 0 0
55180 1 0 0 0 0
56181 1 0 0 0 0
56182 1 0 0 0 0
56183 1 0 0 0 0
59184 1 0 0 0 0
60185 1 0 0 0 0
60186 1 0 0 0 0
63187 1 0 0 0 0
65188 1 0 0 0 0
65189 1 0 0 0 0
65190 1 0 0 0 0
66191 1 0 0 0 0
66192 1 0 0 0 0
66193 1 0 0 0 0
69194 1 0 0 0 0
71195 1 0 0 0 0
71196 1 0 0 0 0
71197 1 0 0 0 0
72198 1 0 0 0 0
72199 1 0 0 0 0
72200 1 0 0 0 0
76201 1 0 0 0 0
76202 1 0 0 0 0
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78205 1 0 0 0 0
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102233 1 0 0 0 0
103234 1 6 0 0 0
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107239 1 0 0 0 0
107240 1 0 0 0 0
111241 1 0 0 0 0
112242 1 1 0 0 0
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113244 1 0 0 0 0
114245 1 0 0 0 0
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116248 1 6 0 0 0
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117250 1 0 0 0 0
117251 1 0 0 0 0
118252 1 0 0 0 0
118253 1 0 0 0 0
118254 1 0 0 0 0
119255 1 6 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>
NP0001784
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]1([H])N(C(=O)C(N([H])C(=O)C(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@](N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[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(26,97-60(109)49(31-33-54(82)104)90-67(116)75(16,17)94-61(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)71(120)91-57(44(8)9)64(113)96-74(14,15)66(115)84-39-56(106)93-77(20,21)69(118)99-79(24,25)72(121)100-34-28-29-52(100)63(112)88-51(37-43(6)7)62(111)95-78(22,23)70(119)98-76(18,19)68(117)89-48(30-32-53(81)103)59(108)86-47(40-101)35-41(2)3/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,91,120)(H,92,102)(H,93,106)(H,94,110)(H,95,111)(H,96,113)(H,97,109)(H,98,119)(H,99,118)/t45-,47-,48+,49+,50+,51-,52-,57-,80+/m1/s1
> <INCHI_KEY>
ZXDDOBWNYWMQMH-UHFFFAOYSA-N
> <FORMULA>
C80H140N20O21
> <MOLECULAR_WEIGHT>
1718.119
> <EXACT_MASS>
1717.050191608
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
261
> <JCHEM_AVERAGE_POLARIZABILITY>
183.41167069723295
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-[(1S)-1-{[(1R)-1-({1-[({[1-({1-[(2R)-2-{[(1R)-1-({1-[(1-{[(1S)-3-carbamoyl-1-[(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-{2-[(2S)-2-[(2R)-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>
11.77078154482638
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.392836386891512
> <JCHEM_POLAR_SURFACE_AREA>
621.4199999999997
> <JCHEM_REFRACTIVITY>
440.30280000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
49
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1S)-1-{[(1R)-1-({1-[({[1-({1-[(2R)-2-{[(1R)-1-({1-[(1-{[(1S)-3-carbamoyl-1-[(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-{2-[(2S)-2-[(2R)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylpropanamido}pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0001784 (Trichovirin II 3a)
RDKit 3D
261261 0 0 0 0 0 0 0 0999 V2000
2.1193 3.0961 -6.7460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9909 2.7896 -5.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4344 3.1679 -4.2295 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1432 4.8021 -4.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4245 3.4877 -3.2607 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3866 3.8132 -1.9033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2555 3.7690 -1.3020 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5759 4.2173 -1.1886 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7844 3.4346 -0.9893 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8172 2.2017 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2426 1.7432 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7195 0.5623 0.4110 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0884 2.5074 -0.7509 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2209 4.8092 0.0771 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9827 5.0493 1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2018 4.6019 1.3380 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4979 5.8045 2.3845 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9051 6.2259 3.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1244 7.2009 1.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6822 5.5504 3.3715 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1845 4.8481 4.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4534 3.8924 5.0841 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0581 5.8411 5.1108 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1025 6.8945 5.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6251 8.1622 6.0855 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6282 8.2308 7.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5129 9.2347 5.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4007 5.4435 6.2617 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0393 5.3275 6.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
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120258 1 0
121259 1 0
121260 1 0
121261 1 0
M END
PDB for NP0001784 (Trichovirin II 3a)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 2.119 3.096 -6.746 0.00 0.00 C+0 HETATM 2 C UNK 0 2.991 2.790 -5.558 0.00 0.00 C+0 HETATM 3 C UNK 0 2.434 3.168 -4.229 0.00 0.00 C+0 HETATM 4 C UNK 0 2.143 4.802 -4.593 0.00 0.00 C+0 HETATM 5 N UNK 0 3.425 3.488 -3.261 0.00 0.00 N+0 HETATM 6 C UNK 0 3.387 3.813 -1.903 0.00 0.00 C+0 HETATM 7 O UNK 0 2.256 3.769 -1.302 0.00 0.00 O+0 HETATM 8 C UNK 0 4.576 4.217 -1.189 0.00 0.00 C+0 HETATM 9 C UNK 0 5.784 3.435 -0.989 0.00 0.00 C+0 HETATM 10 C UNK 0 5.817 2.202 -0.184 0.00 0.00 C+0 HETATM 11 C UNK 0 7.243 1.743 -0.174 0.00 0.00 C+0 HETATM 12 N UNK 0 7.720 0.562 0.411 0.00 0.00 N+0 HETATM 13 O UNK 0 8.088 2.507 -0.751 0.00 0.00 O+0 HETATM 14 N UNK 0 4.221 4.809 0.077 0.00 0.00 N+0 HETATM 15 C UNK 0 4.983 5.049 1.234 0.00 0.00 C+0 HETATM 16 O UNK 0 6.202 4.602 1.338 0.00 0.00 O+0 HETATM 17 C UNK 0 4.498 5.805 2.385 0.00 0.00 C+0 HETATM 18 C UNK 0 5.905 6.226 3.063 0.00 0.00 C+0 HETATM 19 C UNK 0 4.124 7.201 1.686 0.00 0.00 C+0 HETATM 20 N UNK 0 3.682 5.550 3.372 0.00 0.00 N+0 HETATM 21 C UNK 0 3.184 4.848 4.563 0.00 0.00 C+0 HETATM 22 O UNK 0 3.453 3.892 5.084 0.00 0.00 O+0 HETATM 23 C UNK 0 2.058 5.841 5.111 0.00 0.00 C+0 HETATM 24 C UNK 0 3.103 6.894 5.600 0.00 0.00 C+0 HETATM 25 C UNK 0 2.625 8.162 6.085 0.00 0.00 C+0 HETATM 26 C UNK 0 1.628 8.231 7.176 0.00 0.00 C+0 HETATM 27 C UNK 0 2.513 9.235 5.019 0.00 0.00 C+0 HETATM 28 N UNK 0 1.401 5.444 6.262 0.00 0.00 N+0 HETATM 29 C UNK 0 -0.039 5.327 6.470 0.00 0.00 C+0 HETATM 30 O UNK 0 -0.767 5.553 5.480 0.00 0.00 O+0 HETATM 31 C UNK 0 -0.562 4.982 7.761 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.366 6.025 8.492 0.00 0.00 C+0 HETATM 33 N UNK 0 -1.443 3.819 7.608 0.00 0.00 N+0 HETATM 34 C UNK 0 -1.476 2.858 8.593 0.00 0.00 C+0 HETATM 35 O UNK 0 -0.648 3.400 9.643 0.00 0.00 O+0 HETATM 36 C UNK 0 -1.934 1.633 8.991 0.00 0.00 C+0 HETATM 37 N UNK 0 -2.383 0.425 9.387 0.00 0.00 N+0 HETATM 38 C UNK 0 -2.864 -0.591 8.508 0.00 0.00 C+0 HETATM 39 O UNK 0 -3.161 -0.530 7.365 0.00 0.00 O+0 HETATM 40 C UNK 0 -2.918 -2.044 9.116 0.00 0.00 C+0 HETATM 41 C UNK 0 -4.237 -2.648 8.869 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.552 -1.977 10.545 0.00 0.00 C+0 HETATM 43 N UNK 0 -1.920 -2.683 8.245 0.00 0.00 N+0 HETATM 44 C UNK 0 -1.337 -3.910 8.409 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.271 -4.351 7.392 0.00 0.00 C+0 HETATM 46 O UNK 0 -1.551 -4.757 9.322 0.00 0.00 O+0 HETATM 47 C UNK 0 1.096 2.747 -3.998 0.00 0.00 C+0 HETATM 48 O UNK 0 0.147 3.492 -4.480 0.00 0.00 O+0 HETATM 49 N UNK 0 0.653 1.599 -3.293 0.00 0.00 N+0 HETATM 50 C UNK 0 -0.737 1.249 -3.168 0.00 0.00 C+0 HETATM 51 C UNK 0 -0.911 0.004 -2.413 0.00 0.00 C+0 HETATM 52 O UNK 0 0.080 -0.232 -1.606 0.00 0.00 O+0 HETATM 53 N UNK 0 -1.990 -0.902 -2.493 0.00 0.00 N+0 HETATM 54 C UNK 0 -2.196 -2.115 -1.794 0.00 0.00 C+0 HETATM 55 C UNK 0 -2.544 -1.953 -0.324 0.00 0.00 C+0 HETATM 56 C UNK 0 -0.903 -2.979 -1.777 0.00 0.00 C+0 HETATM 57 C UNK 0 -3.151 -3.032 -2.420 0.00 0.00 C+0 HETATM 58 O UNK 0 -3.695 -2.952 -3.483 0.00 0.00 O+0 HETATM 59 N UNK 0 -3.483 -4.214 -1.589 0.00 0.00 N+0 HETATM 60 C UNK 0 -4.357 -5.242 -2.127 0.00 0.00 C+0 HETATM 61 C UNK 0 -3.889 -5.958 -3.220 0.00 0.00 C+0 HETATM 62 O UNK 0 -2.654 -5.547 -3.642 0.00 0.00 O+0 HETATM 63 N UNK 0 -4.352 -6.986 -4.064 0.00 0.00 N+0 HETATM 64 C UNK 0 -3.655 -7.508 -5.198 0.00 0.00 C+0 HETATM 65 C UNK 0 -2.265 -8.030 -4.926 0.00 0.00 C+0 HETATM 66 C UNK 0 -4.445 -8.854 -5.524 0.00 0.00 C+0 HETATM 67 C UNK 0 -3.698 -6.815 -6.487 0.00 0.00 C+0 HETATM 68 O UNK 0 -4.102 -7.497 -7.499 0.00 0.00 O+0 HETATM 69 N UNK 0 -3.329 -5.498 -6.681 0.00 0.00 N+0 HETATM 70 C UNK 0 -3.197 -4.715 -7.867 0.00 0.00 C+0 HETATM 71 C UNK 0 -2.042 -5.002 -8.739 0.00 0.00 C+0 HETATM 72 C UNK 0 -4.496 -5.197 -8.696 0.00 0.00 C+0 HETATM 73 C UNK 0 -3.463 -3.283 -7.699 0.00 0.00 C+0 HETATM 74 O UNK 0 -4.675 -2.928 -7.513 0.00 0.00 O+0 HETATM 75 N UNK 0 -2.517 -2.240 -7.705 0.00 0.00 N+0 HETATM 76 C UNK 0 -2.581 -0.905 -8.181 0.00 0.00 C+0 HETATM 77 C UNK 0 -2.578 -0.077 -6.927 0.00 0.00 C+0 HETATM 78 C UNK 0 -1.863 -0.964 -5.952 0.00 0.00 C+0 HETATM 79 C UNK 0 -1.457 -2.270 -6.745 0.00 0.00 C+0 HETATM 80 C UNK 0 -0.066 -2.231 -6.965 0.00 0.00 C+0 HETATM 81 O UNK 0 0.539 -1.992 -8.000 0.00 0.00 O+0 HETATM 82 N UNK 0 0.748 -2.536 -5.747 0.00 0.00 N+0 HETATM 83 C UNK 0 2.155 -2.518 -5.767 0.00 0.00 C+0 HETATM 84 C UNK 0 2.890 -3.708 -6.281 0.00 0.00 C+0 HETATM 85 C UNK 0 2.721 -4.973 -5.505 0.00 0.00 C+0 HETATM 86 C UNK 0 1.352 -5.516 -5.458 0.00 0.00 C+0 HETATM 87 C UNK 0 3.807 -5.961 -5.932 0.00 0.00 C+0 HETATM 88 C UNK 0 2.708 -2.096 -4.456 0.00 0.00 C+0 HETATM 89 O UNK 0 1.890 -1.407 -3.722 0.00 0.00 O+0 HETATM 90 N UNK 0 3.950 -2.296 -3.899 0.00 0.00 N+0 HETATM 91 C UNK 0 4.396 -1.773 -2.649 0.00 0.00 C+0 HETATM 92 C UNK 0 4.378 -0.232 -2.897 0.00 0.00 C+0 HETATM 93 C UNK 0 5.857 -2.081 -2.380 0.00 0.00 C+0 HETATM 94 C UNK 0 3.551 -2.084 -1.431 0.00 0.00 C+0 HETATM 95 O UNK 0 2.856 -3.078 -1.425 0.00 0.00 O+0 HETATM 96 N UNK 0 3.677 -1.137 -0.358 0.00 0.00 N+0 HETATM 97 C UNK 0 3.172 -1.004 0.946 0.00 0.00 C+0 HETATM 98 C UNK 0 3.661 -2.274 1.750 0.00 0.00 C+0 HETATM 99 C UNK 0 3.877 0.133 1.691 0.00 0.00 C+0 HETATM 100 C UNK 0 1.750 -0.832 1.217 0.00 0.00 C+0 HETATM 101 O UNK 0 0.960 -1.713 0.691 0.00 0.00 O+0 HETATM 102 N UNK 0 1.189 0.225 2.025 0.00 0.00 N+0 HETATM 103 C UNK 0 -0.195 0.282 2.183 0.00 0.00 C+0 HETATM 104 C UNK 0 -0.672 -0.820 3.151 0.00 0.00 C+0 HETATM 105 C UNK 0 -0.122 -0.743 4.523 0.00 0.00 C+0 HETATM 106 C UNK 0 -0.449 0.476 5.285 0.00 0.00 C+0 HETATM 107 N UNK 0 -1.795 0.846 5.420 0.00 0.00 N+0 HETATM 108 O UNK 0 0.462 1.153 5.793 0.00 0.00 O+0 HETATM 109 C UNK 0 -0.872 1.511 2.580 0.00 0.00 C+0 HETATM 110 O UNK 0 -0.265 2.381 3.229 0.00 0.00 O+0 HETATM 111 N UNK 0 -2.243 1.688 2.212 0.00 0.00 N+0 HETATM 112 C UNK 0 -3.066 2.789 2.638 0.00 0.00 C+0 HETATM 113 C UNK 0 -2.671 4.163 2.285 0.00 0.00 C+0 HETATM 114 O UNK 0 -2.467 4.485 0.970 0.00 0.00 O+0 HETATM 115 C UNK 0 -4.489 2.409 2.685 0.00 0.00 C+0 HETATM 116 C UNK 0 -5.144 1.977 1.442 0.00 0.00 C+0 HETATM 117 C UNK 0 -5.289 3.023 0.376 0.00 0.00 C+0 HETATM 118 C UNK 0 -6.481 1.278 1.599 0.00 0.00 C+0 HETATM 119 C UNK 0 -1.362 2.419 -2.380 0.00 0.00 C+0 HETATM 120 C UNK 0 -2.863 2.182 -2.291 0.00 0.00 C+0 HETATM 121 C UNK 0 -0.751 2.615 -1.048 0.00 0.00 C+0 HETATM 122 H UNK 0 1.113 2.697 -6.721 0.00 0.00 H+0 HETATM 123 H UNK 0 2.094 4.220 -6.957 0.00 0.00 H+0 HETATM 124 H UNK 0 2.643 2.716 -7.657 0.00 0.00 H+0 HETATM 125 H UNK 0 3.149 1.678 -5.586 0.00 0.00 H+0 HETATM 126 H UNK 0 3.974 3.267 -5.714 0.00 0.00 H+0 HETATM 127 H UNK 0 1.277 4.740 -5.226 0.00 0.00 H+0 HETATM 128 H UNK 0 3.063 5.125 -5.063 0.00 0.00 H+0 HETATM 129 H UNK 0 1.918 5.211 -3.611 0.00 0.00 H+0 HETATM 130 H UNK 0 4.451 3.423 -3.628 0.00 0.00 H+0 HETATM 131 H UNK 0 4.994 5.184 -1.757 0.00 0.00 H+0 HETATM 132 H UNK 0 6.162 3.063 -2.049 0.00 0.00 H+0 HETATM 133 H UNK 0 6.671 4.085 -0.731 0.00 0.00 H+0 HETATM 134 H UNK 0 5.137 1.501 -0.639 0.00 0.00 H+0 HETATM 135 H UNK 0 5.540 2.285 0.886 0.00 0.00 H+0 HETATM 136 H UNK 0 8.730 0.521 0.743 0.00 0.00 H+0 HETATM 137 H UNK 0 7.160 -0.291 0.546 0.00 0.00 H+0 HETATM 138 H UNK 0 3.173 5.127 0.171 0.00 0.00 H+0 HETATM 139 H UNK 0 6.622 6.312 2.274 0.00 0.00 H+0 HETATM 140 H UNK 0 5.795 7.172 3.557 0.00 0.00 H+0 HETATM 141 H UNK 0 6.160 5.447 3.770 0.00 0.00 H+0 HETATM 142 H UNK 0 4.845 7.380 0.918 0.00 0.00 H+0 HETATM 143 H UNK 0 3.135 6.949 1.246 0.00 0.00 H+0 HETATM 144 H UNK 0 4.115 7.963 2.451 0.00 0.00 H+0 HETATM 145 H UNK 0 2.689 6.243 3.148 0.00 0.00 H+0 HETATM 146 H UNK 0 1.503 6.225 4.278 0.00 0.00 H+0 HETATM 147 H UNK 0 3.703 6.388 6.419 0.00 0.00 H+0 HETATM 148 H UNK 0 3.855 7.050 4.808 0.00 0.00 H+0 HETATM 149 H UNK 0 3.601 8.571 6.667 0.00 0.00 H+0 HETATM 150 H UNK 0 1.851 7.441 7.901 0.00 0.00 H+0 HETATM 151 H UNK 0 0.585 8.162 6.773 0.00 0.00 H+0 HETATM 152 H UNK 0 1.713 9.208 7.710 0.00 0.00 H+0 HETATM 153 H UNK 0 2.152 10.150 5.464 0.00 0.00 H+0 HETATM 154 H UNK 0 1.915 8.922 4.159 0.00 0.00 H+0 HETATM 155 H UNK 0 3.574 9.474 4.685 0.00 0.00 H+0 HETATM 156 H UNK 0 1.980 5.199 7.125 0.00 0.00 H+0 HETATM 157 H UNK 0 0.223 4.657 8.502 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.246 5.556 9.021 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.765 6.440 9.379 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.719 6.879 7.913 0.00 0.00 H+0 HETATM 161 H UNK 0 -2.049 3.815 6.764 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.049 1.589 10.043 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.874 0.971 8.347 0.00 0.00 H+0 HETATM 164 H UNK 0 -2.524 0.195 10.424 0.00 0.00 H+0 HETATM 165 H UNK 0 -4.233 -3.314 7.952 0.00 0.00 H+0 HETATM 166 H UNK 0 -5.067 -1.943 8.707 0.00 0.00 H+0 HETATM 167 H UNK 0 -4.537 -3.352 9.706 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.396 -1.598 11.132 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.320 -3.054 10.860 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.611 -1.432 10.715 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.659 -2.085 7.376 0.00 0.00 H+0 HETATM 172 H UNK 0 0.113 -3.399 6.906 0.00 0.00 H+0 HETATM 173 H UNK 0 0.592 -4.759 7.926 0.00 0.00 H+0 HETATM 174 H UNK 0 -0.651 -4.999 6.644 0.00 0.00 H+0 HETATM 175 H UNK 0 1.351 1.011 -2.829 0.00 0.00 H+0 HETATM 176 H UNK 0 -1.246 1.279 -4.109 0.00 0.00 H+0 HETATM 177 H UNK 0 -2.770 -0.609 -3.108 0.00 0.00 H+0 HETATM 178 H UNK 0 -1.794 -2.360 0.361 0.00 0.00 H+0 HETATM 179 H UNK 0 -2.692 -0.881 -0.093 0.00 0.00 H+0 HETATM 180 H UNK 0 -3.513 -2.499 -0.103 0.00 0.00 H+0 HETATM 181 H UNK 0 -1.092 -3.767 -1.028 0.00 0.00 H+0 HETATM 182 H UNK 0 -0.907 -3.507 -2.765 0.00 0.00 H+0 HETATM 183 H UNK 0 -0.012 -2.450 -1.563 0.00 0.00 H+0 HETATM 184 H UNK 0 -3.105 -4.336 -0.652 0.00 0.00 H+0 HETATM 185 H UNK 0 -4.641 -5.943 -1.273 0.00 0.00 H+0 HETATM 186 H UNK 0 -5.354 -4.698 -2.322 0.00 0.00 H+0 HETATM 187 H UNK 0 -5.313 -7.414 -3.801 0.00 0.00 H+0 HETATM 188 H UNK 0 -2.091 -9.051 -5.413 0.00 0.00 H+0 HETATM 189 H UNK 0 -1.503 -7.393 -5.434 0.00 0.00 H+0 HETATM 190 H UNK 0 -2.072 -8.216 -3.862 0.00 0.00 H+0 HETATM 191 H UNK 0 -5.520 -8.674 -5.486 0.00 0.00 H+0 HETATM 192 H UNK 0 -4.164 -9.617 -4.805 0.00 0.00 H+0 HETATM 193 H UNK 0 -4.184 -9.155 -6.569 0.00 0.00 H+0 HETATM 194 H UNK 0 -3.148 -4.888 -5.810 0.00 0.00 H+0 HETATM 195 H UNK 0 -2.015 -6.054 -9.098 0.00 0.00 H+0 HETATM 196 H UNK 0 -1.105 -4.755 -8.218 0.00 0.00 H+0 HETATM 197 H UNK 0 -2.075 -4.304 -9.609 0.00 0.00 H+0 HETATM 198 H UNK 0 -5.215 -5.641 -8.018 0.00 0.00 H+0 HETATM 199 H UNK 0 -4.970 -4.300 -9.129 0.00 0.00 H+0 HETATM 200 H UNK 0 -4.147 -5.876 -9.468 0.00 0.00 H+0 HETATM 201 H UNK 0 -1.722 -0.628 -8.847 0.00 0.00 H+0 HETATM 202 H UNK 0 -3.497 -0.683 -8.766 0.00 0.00 H+0 HETATM 203 H UNK 0 -2.099 0.913 -7.042 0.00 0.00 H+0 HETATM 204 H UNK 0 -3.622 0.129 -6.580 0.00 0.00 H+0 HETATM 205 H UNK 0 -2.552 -1.247 -5.158 0.00 0.00 H+0 HETATM 206 H UNK 0 -0.960 -0.514 -5.608 0.00 0.00 H+0 HETATM 207 H UNK 0 -1.657 -3.054 -5.935 0.00 0.00 H+0 HETATM 208 H UNK 0 0.242 -2.759 -4.866 0.00 0.00 H+0 HETATM 209 H UNK 0 2.418 -1.700 -6.554 0.00 0.00 H+0 HETATM 210 H UNK 0 2.507 -3.902 -7.351 0.00 0.00 H+0 HETATM 211 H UNK 0 3.957 -3.497 -6.453 0.00 0.00 H+0 HETATM 212 H UNK 0 3.015 -4.745 -4.416 0.00 0.00 H+0 HETATM 213 H UNK 0 1.368 -6.641 -5.363 0.00 0.00 H+0 HETATM 214 H UNK 0 0.723 -5.322 -6.353 0.00 0.00 H+0 HETATM 215 H UNK 0 0.779 -5.105 -4.581 0.00 0.00 H+0 HETATM 216 H UNK 0 4.786 -5.644 -5.464 0.00 0.00 H+0 HETATM 217 H UNK 0 3.979 -5.853 -7.006 0.00 0.00 H+0 HETATM 218 H UNK 0 3.606 -6.955 -5.553 0.00 0.00 H+0 HETATM 219 H UNK 0 4.637 -2.916 -4.427 0.00 0.00 H+0 HETATM 220 H UNK 0 5.278 0.259 -2.516 0.00 0.00 H+0 HETATM 221 H UNK 0 3.452 0.196 -2.532 0.00 0.00 H+0 HETATM 222 H UNK 0 4.415 -0.059 -4.014 0.00 0.00 H+0 HETATM 223 H UNK 0 6.451 -1.136 -2.223 0.00 0.00 H+0 HETATM 224 H UNK 0 6.272 -2.625 -3.227 0.00 0.00 H+0 HETATM 225 H UNK 0 5.952 -2.641 -1.443 0.00 0.00 H+0 HETATM 226 H UNK 0 4.308 -0.272 -0.636 0.00 0.00 H+0 HETATM 227 H UNK 0 4.558 -2.607 1.147 0.00 0.00 H+0 HETATM 228 H UNK 0 2.857 -3.006 1.687 0.00 0.00 H+0 HETATM 229 H UNK 0 4.025 -1.998 2.733 0.00 0.00 H+0 HETATM 230 H UNK 0 3.549 1.100 1.264 0.00 0.00 H+0 HETATM 231 H UNK 0 3.665 0.006 2.754 0.00 0.00 H+0 HETATM 232 H UNK 0 4.968 0.018 1.482 0.00 0.00 H+0 HETATM 233 H UNK 0 1.876 0.891 2.418 0.00 0.00 H+0 HETATM 234 H UNK 0 -0.662 -0.078 1.211 0.00 0.00 H+0 HETATM 235 H UNK 0 -1.780 -0.625 3.232 0.00 0.00 H+0 HETATM 236 H UNK 0 -0.549 -1.805 2.701 0.00 0.00 H+0 HETATM 237 H UNK 0 -0.540 -1.613 5.104 0.00 0.00 H+0 HETATM 238 H UNK 0 1.005 -0.844 4.430 0.00 0.00 H+0 HETATM 239 H UNK 0 -2.118 1.576 6.098 0.00 0.00 H+0 HETATM 240 H UNK 0 -2.570 0.392 4.836 0.00 0.00 H+0 HETATM 241 H UNK 0 -2.666 0.972 1.618 0.00 0.00 H+0 HETATM 242 H UNK 0 -2.771 2.779 3.818 0.00 0.00 H+0 HETATM 243 H UNK 0 -1.774 4.554 2.856 0.00 0.00 H+0 HETATM 244 H UNK 0 -3.478 4.914 2.643 0.00 0.00 H+0 HETATM 245 H UNK 0 -2.904 5.338 0.673 0.00 0.00 H+0 HETATM 246 H UNK 0 -4.646 1.556 3.427 0.00 0.00 H+0 HETATM 247 H UNK 0 -5.070 3.264 3.103 0.00 0.00 H+0 HETATM 248 H UNK 0 -4.518 1.160 0.939 0.00 0.00 H+0 HETATM 249 H UNK 0 -4.371 3.218 -0.180 0.00 0.00 H+0 HETATM 250 H UNK 0 -6.048 2.709 -0.397 0.00 0.00 H+0 HETATM 251 H UNK 0 -5.715 3.996 0.777 0.00 0.00 H+0 HETATM 252 H UNK 0 -6.987 1.242 0.583 0.00 0.00 H+0 HETATM 253 H UNK 0 -7.193 1.739 2.266 0.00 0.00 H+0 HETATM 254 H UNK 0 -6.322 0.179 1.813 0.00 0.00 H+0 HETATM 255 H UNK 0 -1.244 3.334 -2.952 0.00 0.00 H+0 HETATM 256 H UNK 0 -3.228 1.714 -3.238 0.00 0.00 H+0 HETATM 257 H UNK 0 -3.402 3.170 -2.262 0.00 0.00 H+0 HETATM 258 H UNK 0 -3.124 1.604 -1.428 0.00 0.00 H+0 HETATM 259 H UNK 0 -1.502 2.300 -0.298 0.00 0.00 H+0 HETATM 260 H UNK 0 -0.540 3.697 -0.798 0.00 0.00 H+0 HETATM 261 H UNK 0 0.160 2.061 -0.858 0.00 0.00 H+0 CONECT 1 2 122 123 124 CONECT 2 1 3 125 126 CONECT 3 2 4 5 47 CONECT 4 3 127 128 129 CONECT 5 3 6 130 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 14 131 CONECT 9 8 10 132 133 CONECT 10 9 11 134 135 CONECT 11 10 12 13 CONECT 12 11 136 137 CONECT 13 11 CONECT 14 8 15 138 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 19 20 CONECT 18 17 139 140 141 CONECT 19 17 142 143 144 CONECT 20 17 21 145 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 28 146 CONECT 24 23 25 147 148 CONECT 25 24 26 27 149 CONECT 26 25 150 151 152 CONECT 27 25 153 154 155 CONECT 28 23 29 156 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 33 157 CONECT 32 31 158 159 160 CONECT 33 31 34 161 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 162 163 CONECT 37 36 38 164 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 42 43 CONECT 41 40 165 166 167 CONECT 42 40 168 169 170 CONECT 43 40 44 171 CONECT 44 43 45 46 CONECT 45 44 172 173 174 CONECT 46 44 CONECT 47 3 48 49 CONECT 48 47 CONECT 49 47 50 175 CONECT 50 49 51 119 176 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 177 CONECT 54 53 55 56 57 CONECT 55 54 178 179 180 CONECT 56 54 181 182 183 CONECT 57 54 58 59 CONECT 58 57 CONECT 59 57 60 184 CONECT 60 59 61 185 186 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 187 CONECT 64 63 65 66 67 CONECT 65 64 188 189 190 CONECT 66 64 191 192 193 CONECT 67 64 68 69 CONECT 68 67 CONECT 69 67 70 194 CONECT 70 69 71 72 73 CONECT 71 70 195 196 197 CONECT 72 70 198 199 200 CONECT 73 70 74 75 CONECT 74 73 CONECT 75 73 76 79 CONECT 76 75 77 201 202 CONECT 77 76 78 203 204 CONECT 78 77 79 205 206 CONECT 79 78 80 75 207 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 83 208 CONECT 83 82 84 88 209 CONECT 84 83 85 210 211 CONECT 85 84 86 87 212 CONECT 86 85 213 214 215 CONECT 87 85 216 217 218 CONECT 88 83 89 90 CONECT 89 88 CONECT 90 88 91 219 CONECT 91 90 92 93 94 CONECT 92 91 220 221 222 CONECT 93 91 223 224 225 CONECT 94 91 95 96 CONECT 95 94 CONECT 96 94 97 226 CONECT 97 96 98 99 100 CONECT 98 97 227 228 229 CONECT 99 97 230 231 232 CONECT 100 97 101 102 CONECT 101 100 CONECT 102 100 103 233 CONECT 103 102 104 109 234 CONECT 104 103 105 235 236 CONECT 105 104 106 237 238 CONECT 106 105 107 108 CONECT 107 106 239 240 CONECT 108 106 CONECT 109 103 110 111 CONECT 110 109 CONECT 111 109 112 241 CONECT 112 111 113 115 242 CONECT 113 112 114 243 244 CONECT 114 113 245 CONECT 115 112 116 246 247 CONECT 116 115 117 118 248 CONECT 117 116 249 250 251 CONECT 118 116 252 253 254 CONECT 119 50 120 121 255 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 9 CONECT 133 9 CONECT 134 10 CONECT 135 10 CONECT 136 12 CONECT 137 12 CONECT 138 14 CONECT 139 18 CONECT 140 18 CONECT 141 18 CONECT 142 19 CONECT 143 19 CONECT 144 19 CONECT 145 20 CONECT 146 23 CONECT 147 24 CONECT 148 24 CONECT 149 25 CONECT 150 26 CONECT 151 26 CONECT 152 26 CONECT 153 27 CONECT 154 27 CONECT 155 27 CONECT 156 28 CONECT 157 31 CONECT 158 32 CONECT 159 32 CONECT 160 32 CONECT 161 33 CONECT 162 36 CONECT 163 36 CONECT 164 37 CONECT 165 41 CONECT 166 41 CONECT 167 41 CONECT 168 42 CONECT 169 42 CONECT 170 42 CONECT 171 43 CONECT 172 45 CONECT 173 45 CONECT 174 45 CONECT 175 49 CONECT 176 50 CONECT 177 53 CONECT 178 55 CONECT 179 55 CONECT 180 55 CONECT 181 56 CONECT 182 56 CONECT 183 56 CONECT 184 59 CONECT 185 60 CONECT 186 60 CONECT 187 63 CONECT 188 65 CONECT 189 65 CONECT 190 65 CONECT 191 66 CONECT 192 66 CONECT 193 66 CONECT 194 69 CONECT 195 71 CONECT 196 71 CONECT 197 71 CONECT 198 72 CONECT 199 72 CONECT 200 72 CONECT 201 76 CONECT 202 76 CONECT 203 77 CONECT 204 77 CONECT 205 78 CONECT 206 78 CONECT 207 79 CONECT 208 82 CONECT 209 83 CONECT 210 84 CONECT 211 84 CONECT 212 85 CONECT 213 86 CONECT 214 86 CONECT 215 86 CONECT 216 87 CONECT 217 87 CONECT 218 87 CONECT 219 90 CONECT 220 92 CONECT 221 92 CONECT 222 92 CONECT 223 93 CONECT 224 93 CONECT 225 93 CONECT 226 96 CONECT 227 98 CONECT 228 98 CONECT 229 98 CONECT 230 99 CONECT 231 99 CONECT 232 99 CONECT 233 102 CONECT 234 103 CONECT 235 104 CONECT 236 104 CONECT 237 105 CONECT 238 105 CONECT 239 107 CONECT 240 107 CONECT 241 111 CONECT 242 112 CONECT 243 113 CONECT 244 113 CONECT 245 114 CONECT 246 115 CONECT 247 115 CONECT 248 116 CONECT 249 117 CONECT 250 117 CONECT 251 117 CONECT 252 118 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 NP0001784 (Trichovirin II 3a)[H]OC([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]1([H])N(C(=O)C(N([H])C(=O)C(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@](N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[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 NP0001784 (Trichovirin II 3a)InChI=1S/C80H140N20O21/c1-27-80(26,97-60(109)49(31-33-54(82)104)90-67(116)75(16,17)94-61(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)71(120)91-57(44(8)9)64(113)96-74(14,15)66(115)84-39-56(106)93-77(20,21)69(118)99-79(24,25)72(121)100-34-28-29-52(100)63(112)88-51(37-43(6)7)62(111)95-78(22,23)70(119)98-76(18,19)68(117)89-48(30-32-53(81)103)59(108)86-47(40-101)35-41(2)3/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,91,120)(H,92,102)(H,93,106)(H,94,110)(H,95,111)(H,96,113)(H,97,109)(H,98,119)(H,99,118)/t45-,47-,48+,49+,50+,51-,52-,57-,80+/m1/s1 3D Structure for NP0001784 (Trichovirin II 3a) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C80H140N20O21 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1718.1190 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1717.05019 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-[(1S)-1-{[(1R)-1-({1-[({[1-({1-[(2R)-2-{[(1R)-1-({1-[(1-{[(1S)-3-carbamoyl-1-[(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-{2-[(2S)-2-[(2R)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylpropanamido}pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-N-[(1S)-1-{[(1R)-1-({1-[({[1-({1-[(2R)-2-{[(1R)-1-({1-[(1-{[(1S)-3-carbamoyl-1-[(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-{2-[(2S)-2-[(2R)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylpropanamido}pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(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(=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/C80H140N20O21/c1-27-80(26,97-60(109)49(31-33-54(82)104)90-67(116)75(16,17)94-61(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)71(120)91-57(44(8)9)64(113)96-74(14,15)66(115)84-39-56(106)93-77(20,21)69(118)99-79(24,25)72(121)100-34-28-29-52(100)63(112)88-51(37-43(6)7)62(111)95-78(22,23)70(119)98-76(18,19)68(117)89-48(30-32-53(81)103)59(108)86-47(40-101)35-41(2)3/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,91,120)(H,92,102)(H,93,106)(H,94,110)(H,95,111)(H,96,113)(H,97,109)(H,98,119)(H,99,118) | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZXDDOBWNYWMQMH-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 | NPA008643 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444810 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139585512 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||
