Showing NP-Card for Trichovirin II 4a (NP0001786)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-10-21 16:37:36 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:16 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0001786 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trichovirin II 4a | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trichovirin II 4a 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-methylbutylidene]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 NP0001786 (Trichovirin II 4a)
Mrv1652307012117053D
264264 0 0 0 0 999 V2000
13.1955 4.1792 0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3677 2.9755 0.1334 C 0 0 1 0 0 0 0 0 0 0 0 0
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122264 1 0 0 0 0
M END
3D MOL for NP0001786 (Trichovirin II 4a)
RDKit 3D
264264 0 0 0 0 0 0 0 0999 V2000
13.1955 4.1792 0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3677 2.9755 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5473 2.3027 -1.0642 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3247 3.2376 -2.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.9543 0.3678 -0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.9044 1.1522 -0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6462 3.5537 -0.3550 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1750 3.4183 -0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
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-12.8283 -0.7469 -3.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
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-15.5637 -0.2614 1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.0377 4.5525 0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0872 5.3888 1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3225 6.1611 0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6611 6.0879 1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5996 2.4254 2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8446 3.8860 2.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5967 3.6698 2.9331 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
3 5 1 0
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6 8 1 0
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10 12 1 0
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25 23 1 6
25 26 1 0
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25 28 1 0
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29 31 2 0
3 32 1 6
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34 35 1 0
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35 41 1 0
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48 49 2 0
48 50 1 0
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55 56 1 0
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55 58 1 1
58 59 2 0
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62 64 1 0
64 65 1 0
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65 68 1 1
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98101 1 6
101102 2 0
101103 1 0
103104 1 0
104105 1 0
105106 1 0
106107 1 0
107108 1 0
107109 2 0
104110 1 0
110111 2 0
110112 1 0
112113 1 0
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114115 1 0
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116117 1 0
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117119 1 0
51120 1 0
120121 1 0
120122 1 0
80 76 1 0
1123 1 0
1124 1 0
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8132 1 6
9133 1 0
9134 1 0
10135 1 1
11136 1 0
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12140 1 0
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13142 1 0
16143 1 1
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17146 1 0
18147 1 0
21148 1 0
21149 1 0
22150 1 0
26151 1 0
26152 1 0
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27154 1 0
27155 1 0
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30158 1 0
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34161 1 0
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50178 1 0
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119256 1 0
119257 1 0
120258 1 6
121259 1 0
121260 1 0
121261 1 0
122262 1 0
122263 1 0
122264 1 0
M END
3D SDF for NP0001786 (Trichovirin II 4a)
Mrv1652307012117053D
264264 0 0 0 0 999 V2000
13.1955 4.1792 0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3677 2.9755 0.1334 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5473 2.3027 -1.0642 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3247 3.2376 -2.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5445 1.3352 -1.4624 N 0 0 0 0 0 0 0 0 0 0 0 0
13.9543 0.3678 -0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0080 0.2696 0.6416 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4257 -0.9395 -1.2907 C 0 0 1 0 0 0 0 0 0 0 0 0
15.3455 -0.6366 -2.3916 C 0 0 1 0 0 0 0 0 0 0 0 0
16.6611 -0.0213 -2.1760 C 0 0 1 0 0 0 0 0 0 0 0 0
17.3380 0.1993 -3.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6363 1.3715 -1.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7852 -1.9234 -0.3564 N 0 0 0 0 0 0 0 0 0 0 0 0
15.8764 -2.7392 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7157 -2.6993 -1.3415 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2225 -3.7850 0.7347 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5655 -5.0115 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5435 -3.1949 1.1084 N 0 0 0 0 0 0 0 0 0 0 0 0
17.4781 -1.9421 1.8541 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4290 -1.4558 2.1863 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7936 -1.3184 2.1481 C 0 0 2 0 0 0 0 0 0 0 0 0
19.8655 -2.1432 1.6687 N 0 0 0 0 0 0 0 0 0 0 0 0
20.0495 -2.4771 0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3848 -2.0963 -0.6215 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1356 -3.4525 -0.0339 C 0 0 1 0 0 0 0 0 0 0 0 0
21.2337 -3.5242 -1.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4018 -2.9148 0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7607 -4.7679 0.4202 N 0 0 0 0 0 0 0 0 0 0 0 0
21.1829 -6.0443 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6294 -7.2606 0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1009 -6.1681 -0.8321 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4142 1.1751 -1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4200 0.6849 -2.4178 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6125 0.7777 -0.2457 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6475 -0.3537 -0.3563 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1631 -1.6874 -0.5055 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1102 -1.9382 0.7557 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3744 -1.6453 1.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0168 -0.7412 2.9006 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2931 -2.1102 2.3082 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4844 0.2196 -0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5316 0.9336 -1.9878 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2331 -0.0137 -0.2692 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1800 0.7625 -0.4626 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0215 2.2152 -0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8263 0.8166 1.2338 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6165 -0.6464 1.5137 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9044 1.1522 -0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2208 0.3769 -1.6983 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3568 2.3835 -0.5842 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6462 3.5537 -0.3550 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1750 3.4183 -0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7011 3.7615 -1.7191 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3752 2.9406 0.3986 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0490 2.6894 0.6760 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5067 3.6119 1.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8320 2.9968 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0424 1.2804 1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6834 0.5389 0.1438 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5810 0.4829 2.0155 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2517 -0.9572 1.9142 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9540 -1.4450 0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7183 -2.5664 0.2324 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8460 -0.5170 0.0916 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7053 -0.7102 -1.0818 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2027 0.1176 -2.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8945 -2.1137 -1.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9794 -0.0878 -0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9507 1.1109 -0.1513 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1701 -0.8302 -0.4337 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3580 -0.1638 0.1790 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0391 0.4644 1.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2418 -1.3790 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8964 0.7291 -0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0222 0.1400 -2.0128 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3140 2.0651 -0.7658 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8505 2.6584 -2.0415 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0889 4.0007 -2.0112 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5669 4.4288 -0.6474 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2840 3.1013 0.1887 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3170 3.2017 1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9297 3.4603 2.4486 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6513 3.0216 0.9185 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.7773 3.1894 1.8428 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.6194 1.9617 2.8160 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.7714 0.6639 2.1599 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4533 -0.5469 3.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3587 0.4454 0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9636 2.8860 0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6171 1.9378 1.3226 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2151 3.6411 -0.2076 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.2716 3.1765 -1.1418 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.2951 4.2150 -1.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7697 2.6039 -2.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9526 2.0460 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4171 2.4138 0.7445 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.0210 0.7773 -0.8247 N 0 0 2 0 0 0 0 0 0 0 0 0
-14.0968 -0.5479 -1.3007 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.3835 -1.5362 -0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8884 -0.7591 -2.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6304 -0.7497 -1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.3195 -1.0739 -2.0165 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.0793 -0.5127 0.2352 N 0 0 0 0 0 0 0 0 0 0 0 0
-17.5696 -0.6416 0.4322 C 0 0 2 0 0 0 0 0 0 0 0 0
-18.1090 0.5512 1.0978 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.8858 1.7589 0.1498 C 0 0 1 0 0 0 0 0 0 0 0 0
-18.4437 2.9744 0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.6494 4.0951 -0.1900 N 0 0 0 0 0 0 0 0 0 0 0 0
-18.8031 3.1974 1.8853 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.8064 -2.0180 0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1324 -2.5214 1.7135 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.7827 -2.6951 0.0908 N 0 0 0 0 0 0 0 0 0 0 0 0
-19.1954 -4.0572 0.1133 C 0 0 1 0 0 0 0 0 0 0 0 0
-19.1073 -4.7781 1.3776 C 0 0 2 0 0 0 0 0 0 0 0 0
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-20.3039 -4.2234 -0.8394 C 0 0 1 0 0 0 0 0 0 0 0 0
-20.9640 -5.5410 -0.9071 C 0 0 2 0 0 0 0 0 0 0 0 0
-21.6531 -5.7725 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.9739 -6.6580 -1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9381 4.2270 0.9268 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2011 5.5260 1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7426 3.4884 2.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6811 4.5474 1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0474 5.0427 -0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2464 3.9936 0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2487 2.3358 1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2473 3.4662 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1998 3.9067 -2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2621 2.5785 -3.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4536 3.8764 -2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9028 1.4018 -2.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4509 -1.2539 -1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5027 -1.6306 -2.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7997 -0.0717 -3.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3515 -0.6264 -1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5526 0.8492 -4.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2590 0.7652 -3.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4502 -0.7111 -4.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2112 1.2103 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6833 1.7174 -1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1420 2.1201 -2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1001 -2.1100 0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4907 -3.7795 1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7327 -5.3514 -0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3499 -4.5826 -0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1080 -5.7324 0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3424 -3.6721 0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8649 -1.0579 3.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8920 -0.3166 1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
20.5247 -2.4737 2.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
20.2907 -3.9340 -1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
21.3339 -2.4346 -1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
22.1429 -4.0413 -1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
22.6921 -2.0389 -0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
22.1994 -2.4292 1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
23.2554 -3.5909 0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
20.0524 -4.7533 1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
20.9727 -8.1757 0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
20.8879 -7.2865 1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4908 -7.2926 0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5924 1.3137 0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3585 -0.3826 0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8309 -1.9085 -1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4184 -2.4864 -0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3375 -3.0193 0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0108 -1.3616 0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2081 -0.8924 3.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3667 0.1980 2.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3234 -0.8749 0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0448 1.8953 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9030 2.5373 -1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6372 2.7739 0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0004 1.3952 1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7468 1.2486 1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4880 -1.0817 2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4030 -1.2770 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6921 -0.7537 2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4041 2.8687 -0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9132 4.2695 -1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9162 2.5424 1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5654 4.6763 1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1377 3.6101 2.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5143 3.3506 2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7867 2.4667 -0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0644 4.1059 -0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2344 2.7234 -1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1763 0.7994 2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6778 -1.5177 2.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8112 -1.1048 1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9767 0.4269 0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3820 -0.3933 -3.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7086 1.1148 -2.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1089 0.3787 -2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9245 -2.4845 -1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2282 -2.7521 -0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6313 -2.1727 -2.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2389 -1.7946 -0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3652 -0.2858 2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4169 1.3780 1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9323 0.5564 2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9966 -2.2110 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2807 -1.2316 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9193 -1.7741 1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5379 2.1184 -2.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9122 2.7856 -1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9832 3.7951 -1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3786 4.6357 -2.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0576 5.2489 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6857 4.5410 -0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2974 3.2943 0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9126 2.8210 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7822 4.0311 2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6744 2.0921 3.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4516 2.1231 3.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9504 0.4783 2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3664 -0.8250 2.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0218 -1.4434 2.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7064 -0.4523 4.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3010 0.6979 0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0024 0.7916 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4115 -0.7005 0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7256 4.5199 -0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2047 3.6769 -1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0159 5.0325 -1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6696 4.5553 -0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6458 2.4066 -3.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0944 3.3140 -2.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2295 1.6286 -2.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3157 0.3056 0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6233 -1.1764 0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3133 -1.6336 -0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8950 -2.5536 -0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8283 -0.7469 -3.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3155 -1.7935 -3.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4561 -0.0472 -3.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5637 -0.2614 1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.9129 -0.5111 -0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.1823 0.5538 1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.5656 0.8307 2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.8507 1.8456 -0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.4609 1.5068 -0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.1328 4.9738 -0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.3187 3.9802 -0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.2899 -2.0686 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.2437 -4.5215 -0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.3874 -5.8429 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.5231 -4.3161 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.3182 -5.3313 0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.0961 -3.4168 -0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.9137 -3.9763 -1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.7216 -5.5530 -1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.4483 -6.7565 0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.5153 -4.8956 1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.7819 -5.7682 0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.1271 -7.4276 -0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.9259 -6.2925 -1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.1081 -7.1400 -2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0377 4.5525 0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0872 5.3888 1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3225 6.1611 0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6611 6.0879 1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5996 2.4254 2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8446 3.8860 2.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5967 3.6698 2.9331 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
10 12 1 0 0 0 0
8 13 1 0 0 0 0
13 14 1 0 0 0 0
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21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
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46 47 1 0 0 0 0
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48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
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58 60 1 0 0 0 0
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61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
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68 69 2 0 0 0 0
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71 73 1 0 0 0 0
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74 76 1 0 0 0 0
76 77 1 0 0 0 0
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78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
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98100 1 0 0 0 0
98101 1 6 0 0 0
101102 2 0 0 0 0
101103 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
107108 1 0 0 0 0
107109 2 0 0 0 0
104110 1 0 0 0 0
110111 2 0 0 0 0
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114115 1 0 0 0 0
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116117 1 0 0 0 0
117118 1 0 0 0 0
117119 1 0 0 0 0
51120 1 0 0 0 0
120121 1 0 0 0 0
120122 1 0 0 0 0
80 76 1 0 0 0 0
1123 1 0 0 0 0
1124 1 0 0 0 0
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2126 1 0 0 0 0
2127 1 0 0 0 0
4128 1 0 0 0 0
4129 1 0 0 0 0
4130 1 0 0 0 0
5131 1 0 0 0 0
8132 1 6 0 0 0
9133 1 0 0 0 0
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10135 1 1 0 0 0
11136 1 0 0 0 0
11137 1 0 0 0 0
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12139 1 0 0 0 0
12140 1 0 0 0 0
12141 1 0 0 0 0
13142 1 0 0 0 0
16143 1 1 0 0 0
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17145 1 0 0 0 0
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21148 1 0 0 0 0
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30158 1 0 0 0 0
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47177 1 0 0 0 0
50178 1 0 0 0 0
51179 1 6 0 0 0
54180 1 0 0 0 0
56181 1 0 0 0 0
56182 1 0 0 0 0
56183 1 0 0 0 0
57184 1 0 0 0 0
57185 1 0 0 0 0
57186 1 0 0 0 0
60187 1 0 0 0 0
61188 1 0 0 0 0
61189 1 0 0 0 0
64190 1 0 0 0 0
66191 1 0 0 0 0
66192 1 0 0 0 0
66193 1 0 0 0 0
67194 1 0 0 0 0
67195 1 0 0 0 0
67196 1 0 0 0 0
70197 1 0 0 0 0
72198 1 0 0 0 0
72199 1 0 0 0 0
72200 1 0 0 0 0
73201 1 0 0 0 0
73202 1 0 0 0 0
73203 1 0 0 0 0
77204 1 0 0 0 0
77205 1 0 0 0 0
78206 1 0 0 0 0
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80210 1 1 0 0 0
83211 1 0 0 0 0
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100233 1 0 0 0 0
100234 1 0 0 0 0
100235 1 0 0 0 0
103236 1 0 0 0 0
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106241 1 0 0 0 0
108242 1 0 0 0 0
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112244 1 0 0 0 0
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115248 1 0 0 0 0
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116250 1 0 0 0 0
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118254 1 0 0 0 0
119255 1 0 0 0 0
119256 1 0 0 0 0
119257 1 0 0 0 0
120258 1 6 0 0 0
121259 1 0 0 0 0
121260 1 0 0 0 0
121261 1 0 0 0 0
122262 1 0 0 0 0
122263 1 0 0 0 0
122264 1 0 0 0 0
M END
> <DATABASE_ID>
NP0001786
> <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])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/C81H142N20O21/c1-27-80(25,98-63(112)52(38-44(7)8)88-59(108)46(11)86-56(106)39-84-66(115)74(13,14)93-47(12)103)71(120)91-50(32-34-55(83)105)61(110)97-81(26,28-2)72(121)92-58(45(9)10)65(114)96-75(15,16)67(116)85-40-57(107)94-77(19,20)69(118)100-79(23,24)73(122)101-35-29-30-53(101)64(113)89-51(37-43(5)6)62(111)95-78(21,22)70(119)99-76(17,18)68(117)90-49(31-33-54(82)104)60(109)87-48(41-102)36-42(3)4/h42-46,48-53,58,102H,27-41H2,1-26H3,(H2,82,104)(H2,83,105)(H,84,115)(H,85,116)(H,86,106)(H,87,109)(H,88,108)(H,89,113)(H,90,117)(H,91,120)(H,92,121)(H,93,103)(H,94,107)(H,95,111)(H,96,114)(H,97,110)(H,98,112)(H,99,119)(H,100,118)/t46-,48-,49-,50-,51-,52-,53+,58-,80-,81-/m1/s1
> <INCHI_KEY>
XVGGLKMXHOMXGY-UHFFFAOYSA-N
> <FORMULA>
C81H142N20O21
> <MOLECULAR_WEIGHT>
1732.146
> <EXACT_MASS>
1731.065841672
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
264
> <JCHEM_AVERAGE_POLARIZABILITY>
187.85716340330538
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(1R)-1-{[(1R)-1-({1-[({[1-({1-[(2S)-2-{[(1R)-1-({1-[(1-{[(1R)-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-[(2R)-2-[(2R)-2-[(2R)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylbutanamido]pentanediamide
> <JCHEM_LOGP>
-4.229014180333329
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.758968290577798
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.38945245889933
> <JCHEM_POLAR_SURFACE_AREA>
621.4199999999998
> <JCHEM_REFRACTIVITY>
444.8268
> <JCHEM_ROTATABLE_BOND_COUNT>
50
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
N-[(1R)-1-{[(1R)-1-({1-[({[1-({1-[(2S)-2-{[(1R)-1-({1-[(1-{[(1R)-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-[(2R)-2-[(2R)-2-[(2R)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylbutanamido]pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0001786 (Trichovirin II 4a)
RDKit 3D
264264 0 0 0 0 0 0 0 0999 V2000
13.1955 4.1792 0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3677 2.9755 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5473 2.3027 -1.0642 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3247 3.2376 -2.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5445 1.3352 -1.4624 N 0 0 0 0 0 0 0 0 0 0 0 0
13.9543 0.3678 -0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0080 0.2696 0.6416 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4257 -0.9395 -1.2907 C 0 0 1 0 0 0 0 0 0 0 0 0
15.3455 -0.6366 -2.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6611 -0.0213 -2.1760 C 0 0 1 0 0 0 0 0 0 0 0 0
17.3380 0.1993 -3.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6363 1.3715 -1.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7852 -1.9234 -0.3564 N 0 0 0 0 0 0 0 0 0 0 0 0
15.8764 -2.7392 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7157 -2.6993 -1.3415 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2225 -3.7850 0.7347 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5655 -5.0115 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
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122263 1 0
122264 1 0
M END
PDB for NP0001786 (Trichovirin II 4a)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 13.195 4.179 0.548 0.00 0.00 C+0 HETATM 2 C UNK 0 12.368 2.975 0.133 0.00 0.00 C+0 HETATM 3 C UNK 0 12.547 2.303 -1.064 0.00 0.00 C+0 HETATM 4 C UNK 0 12.325 3.238 -2.263 0.00 0.00 C+0 HETATM 5 N UNK 0 13.544 1.335 -1.462 0.00 0.00 N+0 HETATM 6 C UNK 0 13.954 0.368 -0.550 0.00 0.00 C+0 HETATM 7 O UNK 0 14.008 0.270 0.642 0.00 0.00 O+0 HETATM 8 C UNK 0 14.426 -0.940 -1.291 0.00 0.00 C+0 HETATM 9 C UNK 0 15.345 -0.637 -2.392 0.00 0.00 C+0 HETATM 10 C UNK 0 16.661 -0.021 -2.176 0.00 0.00 C+0 HETATM 11 C UNK 0 17.338 0.199 -3.552 0.00 0.00 C+0 HETATM 12 C UNK 0 16.636 1.371 -1.521 0.00 0.00 C+0 HETATM 13 N UNK 0 14.785 -1.923 -0.356 0.00 0.00 N+0 HETATM 14 C UNK 0 15.876 -2.739 -0.395 0.00 0.00 C+0 HETATM 15 O UNK 0 16.716 -2.699 -1.341 0.00 0.00 O+0 HETATM 16 C UNK 0 16.223 -3.785 0.735 0.00 0.00 C+0 HETATM 17 C UNK 0 16.566 -5.011 -0.134 0.00 0.00 C+0 HETATM 18 N UNK 0 17.544 -3.195 1.108 0.00 0.00 N+0 HETATM 19 C UNK 0 17.478 -1.942 1.854 0.00 0.00 C+0 HETATM 20 O UNK 0 16.429 -1.456 2.186 0.00 0.00 O+0 HETATM 21 C UNK 0 18.794 -1.318 2.148 0.00 0.00 C+0 HETATM 22 N UNK 0 19.866 -2.143 1.669 0.00 0.00 N+0 HETATM 23 C UNK 0 20.049 -2.477 0.341 0.00 0.00 C+0 HETATM 24 O UNK 0 19.385 -2.096 -0.622 0.00 0.00 O+0 HETATM 25 C UNK 0 21.136 -3.453 -0.034 0.00 0.00 C+0 HETATM 26 C UNK 0 21.234 -3.524 -1.568 0.00 0.00 C+0 HETATM 27 C UNK 0 22.402 -2.915 0.514 0.00 0.00 C+0 HETATM 28 N UNK 0 20.761 -4.768 0.420 0.00 0.00 N+0 HETATM 29 C UNK 0 21.183 -6.044 0.070 0.00 0.00 C+0 HETATM 30 C UNK 0 20.629 -7.261 0.700 0.00 0.00 C+0 HETATM 31 O UNK 0 22.101 -6.168 -0.832 0.00 0.00 O+0 HETATM 32 C UNK 0 11.414 1.175 -1.244 0.00 0.00 C+0 HETATM 33 O UNK 0 11.420 0.685 -2.418 0.00 0.00 O+0 HETATM 34 N UNK 0 10.613 0.778 -0.246 0.00 0.00 N+0 HETATM 35 C UNK 0 9.648 -0.354 -0.356 0.00 0.00 C+0 HETATM 36 C UNK 0 10.163 -1.687 -0.505 0.00 0.00 C+0 HETATM 37 C UNK 0 11.110 -1.938 0.756 0.00 0.00 C+0 HETATM 38 C UNK 0 10.374 -1.645 1.996 0.00 0.00 C+0 HETATM 39 N UNK 0 11.017 -0.741 2.901 0.00 0.00 N+0 HETATM 40 O UNK 0 9.293 -2.110 2.308 0.00 0.00 O+0 HETATM 41 C UNK 0 8.484 0.220 -0.990 0.00 0.00 C+0 HETATM 42 O UNK 0 8.532 0.934 -1.988 0.00 0.00 O+0 HETATM 43 N UNK 0 7.233 -0.014 -0.269 0.00 0.00 N+0 HETATM 44 C UNK 0 6.180 0.763 -0.463 0.00 0.00 C+0 HETATM 45 C UNK 0 7.021 2.215 -0.459 0.00 0.00 C+0 HETATM 46 C UNK 0 5.826 0.817 1.234 0.00 0.00 C+0 HETATM 47 C UNK 0 5.617 -0.646 1.514 0.00 0.00 C+0 HETATM 48 C UNK 0 4.904 1.152 -0.930 0.00 0.00 C+0 HETATM 49 O UNK 0 4.221 0.377 -1.698 0.00 0.00 O+0 HETATM 50 N UNK 0 4.357 2.384 -0.584 0.00 0.00 N+0 HETATM 51 C UNK 0 3.646 3.554 -0.355 0.00 0.00 C+0 HETATM 52 C UNK 0 2.175 3.418 -0.567 0.00 0.00 C+0 HETATM 53 O UNK 0 1.701 3.761 -1.719 0.00 0.00 O+0 HETATM 54 N UNK 0 1.375 2.941 0.399 0.00 0.00 N+0 HETATM 55 C UNK 0 -0.049 2.689 0.676 0.00 0.00 C+0 HETATM 56 C UNK 0 -0.507 3.612 1.746 0.00 0.00 C+0 HETATM 57 C UNK 0 -0.832 2.997 -0.585 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.042 1.280 1.017 0.00 0.00 C+0 HETATM 59 O UNK 0 0.683 0.539 0.144 0.00 0.00 O+0 HETATM 60 N UNK 0 -0.581 0.483 2.015 0.00 0.00 N+0 HETATM 61 C UNK 0 -0.252 -0.957 1.914 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.954 -1.445 0.647 0.00 0.00 C+0 HETATM 63 O UNK 0 -0.718 -2.566 0.232 0.00 0.00 O+0 HETATM 64 N UNK 0 -1.846 -0.517 0.092 0.00 0.00 N+0 HETATM 65 C UNK 0 -2.705 -0.710 -1.082 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.203 0.118 -2.241 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.894 -2.114 -1.468 0.00 0.00 C+0 HETATM 68 C UNK 0 -3.979 -0.088 -0.546 0.00 0.00 C+0 HETATM 69 O UNK 0 -3.951 1.111 -0.151 0.00 0.00 O+0 HETATM 70 N UNK 0 -5.170 -0.830 -0.434 0.00 0.00 N+0 HETATM 71 C UNK 0 -6.358 -0.164 0.179 0.00 0.00 C+0 HETATM 72 C UNK 0 -6.039 0.464 1.487 0.00 0.00 C+0 HETATM 73 C UNK 0 -7.242 -1.379 0.494 0.00 0.00 C+0 HETATM 74 C UNK 0 -6.896 0.729 -0.802 0.00 0.00 C+0 HETATM 75 O UNK 0 -7.022 0.140 -2.013 0.00 0.00 O+0 HETATM 76 N UNK 0 -7.314 2.065 -0.766 0.00 0.00 N+0 HETATM 77 C UNK 0 -7.851 2.658 -2.042 0.00 0.00 C+0 HETATM 78 C UNK 0 -7.089 4.001 -2.011 0.00 0.00 C+0 HETATM 79 C UNK 0 -7.567 4.429 -0.647 0.00 0.00 C+0 HETATM 80 C UNK 0 -7.284 3.101 0.189 0.00 0.00 C+0 HETATM 81 C UNK 0 -8.317 3.202 1.264 0.00 0.00 C+0 HETATM 82 O UNK 0 -7.930 3.460 2.449 0.00 0.00 O+0 HETATM 83 N UNK 0 -9.651 3.022 0.919 0.00 0.00 N+0 HETATM 84 C UNK 0 -10.777 3.189 1.843 0.00 0.00 C+0 HETATM 85 C UNK 0 -10.619 1.962 2.816 0.00 0.00 C+0 HETATM 86 C UNK 0 -10.771 0.664 2.160 0.00 0.00 C+0 HETATM 87 C UNK 0 -10.453 -0.547 3.037 0.00 0.00 C+0 HETATM 88 C UNK 0 -10.359 0.445 0.773 0.00 0.00 C+0 HETATM 89 C UNK 0 -11.964 2.886 0.969 0.00 0.00 C+0 HETATM 90 O UNK 0 -12.617 1.938 1.323 0.00 0.00 O+0 HETATM 91 N UNK 0 -12.215 3.641 -0.208 0.00 0.00 N+0 HETATM 92 C UNK 0 -13.272 3.176 -1.142 0.00 0.00 C+0 HETATM 93 C UNK 0 -14.295 4.215 -1.335 0.00 0.00 C+0 HETATM 94 C UNK 0 -12.770 2.604 -2.395 0.00 0.00 C+0 HETATM 95 C UNK 0 -13.953 2.046 -0.360 0.00 0.00 C+0 HETATM 96 O UNK 0 -14.417 2.414 0.745 0.00 0.00 O+0 HETATM 97 N UNK 0 -14.021 0.777 -0.825 0.00 0.00 N+0 HETATM 98 C UNK 0 -14.097 -0.548 -1.301 0.00 0.00 C+0 HETATM 99 C UNK 0 -13.383 -1.536 -0.438 0.00 0.00 C+0 HETATM 100 C UNK 0 -13.888 -0.759 -2.790 0.00 0.00 C+0 HETATM 101 C UNK 0 -15.630 -0.750 -1.059 0.00 0.00 C+0 HETATM 102 O UNK 0 -16.320 -1.074 -2.017 0.00 0.00 O+0 HETATM 103 N UNK 0 -16.079 -0.513 0.235 0.00 0.00 N+0 HETATM 104 C UNK 0 -17.570 -0.642 0.432 0.00 0.00 C+0 HETATM 105 C UNK 0 -18.109 0.551 1.098 0.00 0.00 C+0 HETATM 106 C UNK 0 -17.886 1.759 0.150 0.00 0.00 C+0 HETATM 107 C UNK 0 -18.444 2.974 0.693 0.00 0.00 C+0 HETATM 108 N UNK 0 -18.649 4.095 -0.190 0.00 0.00 N+0 HETATM 109 O UNK 0 -18.803 3.197 1.885 0.00 0.00 O+0 HETATM 110 C UNK 0 -17.806 -2.018 0.810 0.00 0.00 C+0 HETATM 111 O UNK 0 -17.132 -2.521 1.714 0.00 0.00 O+0 HETATM 112 N UNK 0 -18.783 -2.695 0.091 0.00 0.00 N+0 HETATM 113 C UNK 0 -19.195 -4.057 0.113 0.00 0.00 C+0 HETATM 114 C UNK 0 -19.107 -4.778 1.378 0.00 0.00 C+0 HETATM 115 O UNK 0 -17.696 -4.870 1.675 0.00 0.00 O+0 HETATM 116 C UNK 0 -20.304 -4.223 -0.839 0.00 0.00 C+0 HETATM 117 C UNK 0 -20.964 -5.541 -0.907 0.00 0.00 C+0 HETATM 118 C UNK 0 -21.653 -5.773 0.442 0.00 0.00 C+0 HETATM 119 C UNK 0 -19.974 -6.658 -1.180 0.00 0.00 C+0 HETATM 120 C UNK 0 3.938 4.227 0.927 0.00 0.00 C+0 HETATM 121 C UNK 0 3.201 5.526 1.089 0.00 0.00 C+0 HETATM 122 C UNK 0 3.743 3.488 2.231 0.00 0.00 C+0 HETATM 123 H UNK 0 12.681 4.547 1.511 0.00 0.00 H+0 HETATM 124 H UNK 0 13.047 5.043 -0.131 0.00 0.00 H+0 HETATM 125 H UNK 0 14.246 3.994 0.718 0.00 0.00 H+0 HETATM 126 H UNK 0 12.249 2.336 1.079 0.00 0.00 H+0 HETATM 127 H UNK 0 11.247 3.466 0.074 0.00 0.00 H+0 HETATM 128 H UNK 0 13.200 3.907 -2.419 0.00 0.00 H+0 HETATM 129 H UNK 0 12.262 2.579 -3.166 0.00 0.00 H+0 HETATM 130 H UNK 0 11.454 3.876 -2.148 0.00 0.00 H+0 HETATM 131 H UNK 0 13.903 1.402 -2.425 0.00 0.00 H+0 HETATM 132 H UNK 0 13.451 -1.254 -1.804 0.00 0.00 H+0 HETATM 133 H UNK 0 15.503 -1.631 -2.951 0.00 0.00 H+0 HETATM 134 H UNK 0 14.800 -0.072 -3.230 0.00 0.00 H+0 HETATM 135 H UNK 0 17.352 -0.626 -1.561 0.00 0.00 H+0 HETATM 136 H UNK 0 16.553 0.849 -4.094 0.00 0.00 H+0 HETATM 137 H UNK 0 18.259 0.765 -3.441 0.00 0.00 H+0 HETATM 138 H UNK 0 17.450 -0.711 -4.131 0.00 0.00 H+0 HETATM 139 H UNK 0 16.211 1.210 -0.479 0.00 0.00 H+0 HETATM 140 H UNK 0 17.683 1.717 -1.276 0.00 0.00 H+0 HETATM 141 H UNK 0 16.142 2.120 -2.109 0.00 0.00 H+0 HETATM 142 H UNK 0 14.100 -2.110 0.465 0.00 0.00 H+0 HETATM 143 H UNK 0 15.491 -3.780 1.384 0.00 0.00 H+0 HETATM 144 H UNK 0 15.733 -5.351 -0.704 0.00 0.00 H+0 HETATM 145 H UNK 0 17.350 -4.583 -0.913 0.00 0.00 H+0 HETATM 146 H UNK 0 17.108 -5.732 0.438 0.00 0.00 H+0 HETATM 147 H UNK 0 18.342 -3.672 0.895 0.00 0.00 H+0 HETATM 148 H UNK 0 18.865 -1.058 3.224 0.00 0.00 H+0 HETATM 149 H UNK 0 18.892 -0.317 1.614 0.00 0.00 H+0 HETATM 150 H UNK 0 20.525 -2.474 2.465 0.00 0.00 H+0 HETATM 151 H UNK 0 20.291 -3.934 -1.932 0.00 0.00 H+0 HETATM 152 H UNK 0 21.334 -2.435 -1.861 0.00 0.00 H+0 HETATM 153 H UNK 0 22.143 -4.041 -1.844 0.00 0.00 H+0 HETATM 154 H UNK 0 22.692 -2.039 -0.150 0.00 0.00 H+0 HETATM 155 H UNK 0 22.199 -2.429 1.515 0.00 0.00 H+0 HETATM 156 H UNK 0 23.255 -3.591 0.552 0.00 0.00 H+0 HETATM 157 H UNK 0 20.052 -4.753 1.253 0.00 0.00 H+0 HETATM 158 H UNK 0 20.973 -8.176 0.196 0.00 0.00 H+0 HETATM 159 H UNK 0 20.888 -7.287 1.791 0.00 0.00 H+0 HETATM 160 H UNK 0 19.491 -7.293 0.558 0.00 0.00 H+0 HETATM 161 H UNK 0 10.592 1.314 0.680 0.00 0.00 H+0 HETATM 162 H UNK 0 9.358 -0.383 0.830 0.00 0.00 H+0 HETATM 163 H UNK 0 10.831 -1.909 -1.368 0.00 0.00 H+0 HETATM 164 H UNK 0 9.418 -2.486 -0.479 0.00 0.00 H+0 HETATM 165 H UNK 0 11.338 -3.019 0.735 0.00 0.00 H+0 HETATM 166 H UNK 0 12.011 -1.362 0.656 0.00 0.00 H+0 HETATM 167 H UNK 0 11.208 -0.892 3.898 0.00 0.00 H+0 HETATM 168 H UNK 0 11.367 0.198 2.535 0.00 0.00 H+0 HETATM 169 H UNK 0 7.323 -0.875 0.351 0.00 0.00 H+0 HETATM 170 H UNK 0 8.045 1.895 -0.171 0.00 0.00 H+0 HETATM 171 H UNK 0 6.903 2.537 -1.479 0.00 0.00 H+0 HETATM 172 H UNK 0 6.637 2.774 0.341 0.00 0.00 H+0 HETATM 173 H UNK 0 5.000 1.395 1.221 0.00 0.00 H+0 HETATM 174 H UNK 0 6.747 1.249 1.615 0.00 0.00 H+0 HETATM 175 H UNK 0 6.488 -1.082 2.051 0.00 0.00 H+0 HETATM 176 H UNK 0 5.403 -1.277 0.637 0.00 0.00 H+0 HETATM 177 H UNK 0 4.692 -0.754 2.173 0.00 0.00 H+0 HETATM 178 H UNK 0 5.404 2.869 -0.094 0.00 0.00 H+0 HETATM 179 H UNK 0 3.913 4.269 -1.199 0.00 0.00 H+0 HETATM 180 H UNK 0 1.916 2.542 1.277 0.00 0.00 H+0 HETATM 181 H UNK 0 -0.565 4.676 1.351 0.00 0.00 H+0 HETATM 182 H UNK 0 0.138 3.610 2.654 0.00 0.00 H+0 HETATM 183 H UNK 0 -1.514 3.351 2.078 0.00 0.00 H+0 HETATM 184 H UNK 0 -1.787 2.467 -0.536 0.00 0.00 H+0 HETATM 185 H UNK 0 -1.064 4.106 -0.588 0.00 0.00 H+0 HETATM 186 H UNK 0 -0.234 2.723 -1.494 0.00 0.00 H+0 HETATM 187 H UNK 0 -1.176 0.799 2.770 0.00 0.00 H+0 HETATM 188 H UNK 0 -0.678 -1.518 2.766 0.00 0.00 H+0 HETATM 189 H UNK 0 0.811 -1.105 1.849 0.00 0.00 H+0 HETATM 190 H UNK 0 -1.977 0.427 0.590 0.00 0.00 H+0 HETATM 191 H UNK 0 -2.382 -0.393 -3.184 0.00 0.00 H+0 HETATM 192 H UNK 0 -2.709 1.115 -2.275 0.00 0.00 H+0 HETATM 193 H UNK 0 -1.109 0.379 -2.130 0.00 0.00 H+0 HETATM 194 H UNK 0 -1.925 -2.485 -1.911 0.00 0.00 H+0 HETATM 195 H UNK 0 -3.228 -2.752 -0.647 0.00 0.00 H+0 HETATM 196 H UNK 0 -3.631 -2.173 -2.336 0.00 0.00 H+0 HETATM 197 H UNK 0 -5.239 -1.795 -0.714 0.00 0.00 H+0 HETATM 198 H UNK 0 -5.365 -0.286 2.030 0.00 0.00 H+0 HETATM 199 H UNK 0 -5.417 1.378 1.475 0.00 0.00 H+0 HETATM 200 H UNK 0 -6.932 0.556 2.155 0.00 0.00 H+0 HETATM 201 H UNK 0 -6.997 -2.211 -0.207 0.00 0.00 H+0 HETATM 202 H UNK 0 -8.281 -1.232 0.462 0.00 0.00 H+0 HETATM 203 H UNK 0 -6.919 -1.774 1.500 0.00 0.00 H+0 HETATM 204 H UNK 0 -7.538 2.118 -2.916 0.00 0.00 H+0 HETATM 205 H UNK 0 -8.912 2.786 -1.973 0.00 0.00 H+0 HETATM 206 H UNK 0 -5.983 3.795 -1.926 0.00 0.00 H+0 HETATM 207 H UNK 0 -7.379 4.636 -2.832 0.00 0.00 H+0 HETATM 208 H UNK 0 -7.058 5.249 -0.198 0.00 0.00 H+0 HETATM 209 H UNK 0 -8.686 4.541 -0.657 0.00 0.00 H+0 HETATM 210 H UNK 0 -6.297 3.294 0.570 0.00 0.00 H+0 HETATM 211 H UNK 0 -9.913 2.821 -0.061 0.00 0.00 H+0 HETATM 212 H UNK 0 -10.782 4.031 2.386 0.00 0.00 H+0 HETATM 213 H UNK 0 -9.674 2.092 3.331 0.00 0.00 H+0 HETATM 214 H UNK 0 -11.452 2.123 3.562 0.00 0.00 H+0 HETATM 215 H UNK 0 -11.950 0.478 2.109 0.00 0.00 H+0 HETATM 216 H UNK 0 -9.366 -0.825 2.945 0.00 0.00 H+0 HETATM 217 H UNK 0 -11.022 -1.443 2.612 0.00 0.00 H+0 HETATM 218 H UNK 0 -10.706 -0.452 4.079 0.00 0.00 H+0 HETATM 219 H UNK 0 -9.301 0.698 0.581 0.00 0.00 H+0 HETATM 220 H UNK 0 -11.002 0.792 -0.054 0.00 0.00 H+0 HETATM 221 H UNK 0 -10.412 -0.701 0.614 0.00 0.00 H+0 HETATM 222 H UNK 0 -11.726 4.520 -0.495 0.00 0.00 H+0 HETATM 223 H UNK 0 -15.205 3.677 -1.777 0.00 0.00 H+0 HETATM 224 H UNK 0 -14.016 5.032 -1.968 0.00 0.00 H+0 HETATM 225 H UNK 0 -14.670 4.555 -0.325 0.00 0.00 H+0 HETATM 226 H UNK 0 -13.646 2.407 -3.062 0.00 0.00 H+0 HETATM 227 H UNK 0 -12.094 3.314 -2.918 0.00 0.00 H+0 HETATM 228 H UNK 0 -12.229 1.629 -2.194 0.00 0.00 H+0 HETATM 229 H UNK 0 -14.316 0.306 0.386 0.00 0.00 H+0 HETATM 230 H UNK 0 -13.623 -1.176 0.621 0.00 0.00 H+0 HETATM 231 H UNK 0 -12.313 -1.634 -0.581 0.00 0.00 H+0 HETATM 232 H UNK 0 -13.895 -2.554 -0.431 0.00 0.00 H+0 HETATM 233 H UNK 0 -12.828 -0.747 -3.036 0.00 0.00 H+0 HETATM 234 H UNK 0 -14.316 -1.794 -3.038 0.00 0.00 H+0 HETATM 235 H UNK 0 -14.456 -0.047 -3.377 0.00 0.00 H+0 HETATM 236 H UNK 0 -15.564 -0.261 1.069 0.00 0.00 H+0 HETATM 237 H UNK 0 -17.913 -0.511 -0.674 0.00 0.00 H+0 HETATM 238 H UNK 0 -19.182 0.554 1.345 0.00 0.00 H+0 HETATM 239 H UNK 0 -17.566 0.831 2.052 0.00 0.00 H+0 HETATM 240 H UNK 0 -16.851 1.846 -0.172 0.00 0.00 H+0 HETATM 241 H UNK 0 -18.461 1.507 -0.789 0.00 0.00 H+0 HETATM 242 H UNK 0 -18.133 4.974 -0.067 0.00 0.00 H+0 HETATM 243 H UNK 0 -19.319 3.980 -0.961 0.00 0.00 H+0 HETATM 244 H UNK 0 -19.290 -2.069 -0.656 0.00 0.00 H+0 HETATM 245 H UNK 0 -18.244 -4.521 -0.513 0.00 0.00 H+0 HETATM 246 H UNK 0 -19.387 -5.843 1.346 0.00 0.00 H+0 HETATM 247 H UNK 0 -19.523 -4.316 2.271 0.00 0.00 H+0 HETATM 248 H UNK 0 -17.318 -5.331 0.853 0.00 0.00 H+0 HETATM 249 H UNK 0 -21.096 -3.417 -0.707 0.00 0.00 H+0 HETATM 250 H UNK 0 -19.914 -3.976 -1.879 0.00 0.00 H+0 HETATM 251 H UNK 0 -21.722 -5.553 -1.681 0.00 0.00 H+0 HETATM 252 H UNK 0 -21.448 -6.757 0.880 0.00 0.00 H+0 HETATM 253 H UNK 0 -21.515 -4.896 1.115 0.00 0.00 H+0 HETATM 254 H UNK 0 -22.782 -5.768 0.287 0.00 0.00 H+0 HETATM 255 H UNK 0 -20.127 -7.428 -0.397 0.00 0.00 H+0 HETATM 256 H UNK 0 -18.926 -6.293 -1.133 0.00 0.00 H+0 HETATM 257 H UNK 0 -20.108 -7.140 -2.159 0.00 0.00 H+0 HETATM 258 H UNK 0 5.038 4.553 0.957 0.00 0.00 H+0 HETATM 259 H UNK 0 2.087 5.389 1.278 0.00 0.00 H+0 HETATM 260 H UNK 0 3.322 6.161 0.233 0.00 0.00 H+0 HETATM 261 H UNK 0 3.661 6.088 1.967 0.00 0.00 H+0 HETATM 262 H UNK 0 3.600 2.425 2.209 0.00 0.00 H+0 HETATM 263 H UNK 0 2.845 3.886 2.822 0.00 0.00 H+0 HETATM 264 H UNK 0 4.597 3.670 2.933 0.00 0.00 H+0 CONECT 1 2 123 124 125 CONECT 2 1 3 126 127 CONECT 3 2 4 5 32 CONECT 4 3 128 129 130 CONECT 5 3 6 131 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 13 132 CONECT 9 8 10 133 134 CONECT 10 9 11 12 135 CONECT 11 10 136 137 138 CONECT 12 10 139 140 141 CONECT 13 8 14 142 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 18 143 CONECT 17 16 144 145 146 CONECT 18 16 19 147 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 148 149 CONECT 22 21 23 150 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 27 28 CONECT 26 25 151 152 153 CONECT 27 25 154 155 156 CONECT 28 25 29 157 CONECT 29 28 30 31 CONECT 30 29 158 159 160 CONECT 31 29 CONECT 32 3 33 34 CONECT 33 32 CONECT 34 32 35 161 CONECT 35 34 36 41 162 CONECT 36 35 37 163 164 CONECT 37 36 38 165 166 CONECT 38 37 39 40 CONECT 39 38 167 168 CONECT 40 38 CONECT 41 35 42 43 CONECT 42 41 CONECT 43 41 44 169 CONECT 44 43 45 46 48 CONECT 45 44 170 171 172 CONECT 46 44 47 173 174 CONECT 47 46 175 176 177 CONECT 48 44 49 50 CONECT 49 48 CONECT 50 48 51 178 CONECT 51 50 52 120 179 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 180 CONECT 55 54 56 57 58 CONECT 56 55 181 182 183 CONECT 57 55 184 185 186 CONECT 58 55 59 60 CONECT 59 58 CONECT 60 58 61 187 CONECT 61 60 62 188 189 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 190 CONECT 65 64 66 67 68 CONECT 66 65 191 192 193 CONECT 67 65 194 195 196 CONECT 68 65 69 70 CONECT 69 68 CONECT 70 68 71 197 CONECT 71 70 72 73 74 CONECT 72 71 198 199 200 CONECT 73 71 201 202 203 CONECT 74 71 75 76 CONECT 75 74 CONECT 76 74 77 80 CONECT 77 76 78 204 205 CONECT 78 77 79 206 207 CONECT 79 78 80 208 209 CONECT 80 79 81 76 210 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 211 CONECT 84 83 85 89 212 CONECT 85 84 86 213 214 CONECT 86 85 87 88 215 CONECT 87 86 216 217 218 CONECT 88 86 219 220 221 CONECT 89 84 90 91 CONECT 90 89 CONECT 91 89 92 222 CONECT 92 91 93 94 95 CONECT 93 92 223 224 225 CONECT 94 92 226 227 228 CONECT 95 92 96 97 CONECT 96 95 CONECT 97 95 98 229 CONECT 98 97 99 100 101 CONECT 99 98 230 231 232 CONECT 100 98 233 234 235 CONECT 101 98 102 103 CONECT 102 101 CONECT 103 101 104 236 CONECT 104 103 105 110 237 CONECT 105 104 106 238 239 CONECT 106 105 107 240 241 CONECT 107 106 108 109 CONECT 108 107 242 243 CONECT 109 107 CONECT 110 104 111 112 CONECT 111 110 CONECT 112 110 113 244 CONECT 113 112 114 116 245 CONECT 114 113 115 246 247 CONECT 115 114 248 CONECT 116 113 117 249 250 CONECT 117 116 118 119 251 CONECT 118 117 252 253 254 CONECT 119 117 255 256 257 CONECT 120 51 121 122 258 CONECT 121 120 259 260 261 CONECT 122 120 262 263 264 CONECT 123 1 CONECT 124 1 CONECT 125 1 CONECT 126 2 CONECT 127 2 CONECT 128 4 CONECT 129 4 CONECT 130 4 CONECT 131 5 CONECT 132 8 CONECT 133 9 CONECT 134 9 CONECT 135 10 CONECT 136 11 CONECT 137 11 CONECT 138 11 CONECT 139 12 CONECT 140 12 CONECT 141 12 CONECT 142 13 CONECT 143 16 CONECT 144 17 CONECT 145 17 CONECT 146 17 CONECT 147 18 CONECT 148 21 CONECT 149 21 CONECT 150 22 CONECT 151 26 CONECT 152 26 CONECT 153 26 CONECT 154 27 CONECT 155 27 CONECT 156 27 CONECT 157 28 CONECT 158 30 CONECT 159 30 CONECT 160 30 CONECT 161 34 CONECT 162 35 CONECT 163 36 CONECT 164 36 CONECT 165 37 CONECT 166 37 CONECT 167 39 CONECT 168 39 CONECT 169 43 CONECT 170 45 CONECT 171 45 CONECT 172 45 CONECT 173 46 CONECT 174 46 CONECT 175 47 CONECT 176 47 CONECT 177 47 CONECT 178 50 CONECT 179 51 CONECT 180 54 CONECT 181 56 CONECT 182 56 CONECT 183 56 CONECT 184 57 CONECT 185 57 CONECT 186 57 CONECT 187 60 CONECT 188 61 CONECT 189 61 CONECT 190 64 CONECT 191 66 CONECT 192 66 CONECT 193 66 CONECT 194 67 CONECT 195 67 CONECT 196 67 CONECT 197 70 CONECT 198 72 CONECT 199 72 CONECT 200 72 CONECT 201 73 CONECT 202 73 CONECT 203 73 CONECT 204 77 CONECT 205 77 CONECT 206 78 CONECT 207 78 CONECT 208 79 CONECT 209 79 CONECT 210 80 CONECT 211 83 CONECT 212 84 CONECT 213 85 CONECT 214 85 CONECT 215 86 CONECT 216 87 CONECT 217 87 CONECT 218 87 CONECT 219 88 CONECT 220 88 CONECT 221 88 CONECT 222 91 CONECT 223 93 CONECT 224 93 CONECT 225 93 CONECT 226 94 CONECT 227 94 CONECT 228 94 CONECT 229 97 CONECT 230 99 CONECT 231 99 CONECT 232 99 CONECT 233 100 CONECT 234 100 CONECT 235 100 CONECT 236 103 CONECT 237 104 CONECT 238 105 CONECT 239 105 CONECT 240 106 CONECT 241 106 CONECT 242 108 CONECT 243 108 CONECT 244 112 CONECT 245 113 CONECT 246 114 CONECT 247 114 CONECT 248 115 CONECT 249 116 CONECT 250 116 CONECT 251 117 CONECT 252 118 CONECT 253 118 CONECT 254 118 CONECT 255 119 CONECT 256 119 CONECT 257 119 CONECT 258 120 CONECT 259 121 CONECT 260 121 CONECT 261 121 CONECT 262 122 CONECT 263 122 CONECT 264 122 MASTER 0 0 0 0 0 0 0 0 264 0 528 0 END SMILES for NP0001786 (Trichovirin II 4a)[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])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 NP0001786 (Trichovirin II 4a)InChI=1S/C81H142N20O21/c1-27-80(25,98-63(112)52(38-44(7)8)88-59(108)46(11)86-56(106)39-84-66(115)74(13,14)93-47(12)103)71(120)91-50(32-34-55(83)105)61(110)97-81(26,28-2)72(121)92-58(45(9)10)65(114)96-75(15,16)67(116)85-40-57(107)94-77(19,20)69(118)100-79(23,24)73(122)101-35-29-30-53(101)64(113)89-51(37-43(5)6)62(111)95-78(21,22)70(119)99-76(17,18)68(117)90-49(31-33-54(82)104)60(109)87-48(41-102)36-42(3)4/h42-46,48-53,58,102H,27-41H2,1-26H3,(H2,82,104)(H2,83,105)(H,84,115)(H,85,116)(H,86,106)(H,87,109)(H,88,108)(H,89,113)(H,90,117)(H,91,120)(H,92,121)(H,93,103)(H,94,107)(H,95,111)(H,96,114)(H,97,110)(H,98,112)(H,99,119)(H,100,118)/t46-,48-,49-,50-,51-,52-,53+,58-,80-,81-/m1/s1 3D Structure for NP0001786 (Trichovirin II 4a) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C81H142N20O21 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1732.1460 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1731.06584 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(1R)-1-{[(1R)-1-({1-[({[1-({1-[(2S)-2-{[(1R)-1-({1-[(1-{[(1R)-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-[(2R)-2-[(2R)-2-[(2R)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylbutanamido]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(1R)-1-{[(1R)-1-({1-[({[1-({1-[(2S)-2-{[(1R)-1-({1-[(1-{[(1R)-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-[(2R)-2-[(2R)-2-[(2R)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylbutanamido]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)CNC(=O)C(C)(C)NC(C)=O)C(=O)NC(CCC(N)=O)C(=O)NC(C)(CC)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/C81H142N20O21/c1-27-80(25,98-63(112)52(38-44(7)8)88-59(108)46(11)86-56(106)39-84-66(115)74(13,14)93-47(12)103)71(120)91-50(32-34-55(83)105)61(110)97-81(26,28-2)72(121)92-58(45(9)10)65(114)96-75(15,16)67(116)85-40-57(107)94-77(19,20)69(118)100-79(23,24)73(122)101-35-29-30-53(101)64(113)89-51(37-43(5)6)62(111)95-78(21,22)70(119)99-76(17,18)68(117)90-49(31-33-54(82)104)60(109)87-48(41-102)36-42(3)4/h42-46,48-53,58,102H,27-41H2,1-26H3,(H2,82,104)(H2,83,105)(H,84,115)(H,85,116)(H,86,106)(H,87,109)(H,88,108)(H,89,113)(H,90,117)(H,91,120)(H,92,121)(H,93,103)(H,94,107)(H,95,111)(H,96,114)(H,97,110)(H,98,112)(H,99,119)(H,100,118) | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XVGGLKMXHOMXGY-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 | NPA019426 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444891 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588507 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||
