Showing NP-Card for Trichovirin II 2c (NP0001783)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-10-21 16:37:29 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:16 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0001783 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trichovirin II 2c | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trichovirin II 2c is found in Trichoderma viride. Based on a literature review very few articles have been published on 2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-2-methylpropylidene}amino)ethylidene]amino}propylidene)amino]-4-methylpentylidene}amino)-2-methylpropylidene]amino}-N-(1-{[1-({1-[({[1-({1-[2-({1-[(1-{[1-({1-[(1-hydroxy-4-methylpentan-2-yl)-C-hydroxycarbonimidoyl]-3-(C-hydroxycarbonimidoyl)propyl}-C-hydroxycarbonimidoyl)-1-methylethyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}-C-hydroxycarbonimidoyl)-1-methylethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}-2-methylpropyl)pentanediimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0001783 (Trichovirin II 2c)
Mrv1652307012117053D
261261 0 0 0 0 999 V2000
3.0360 5.3652 -5.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2208 0.1819 -4.2474 O 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 NP0001783 (Trichovirin II 2c)
RDKit 3D
261261 0 0 0 0 0 0 0 0999 V2000
3.0360 5.3652 -5.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1352 4.2193 -6.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2309 1.6384 -6.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5620 0.8913 -1.8278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0383 1.0258 -0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8441 2.0131 0.1601 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.1992 3.6776 6.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0536 2.9882 5.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4359 1.5928 5.0925 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6013 0.7309 5.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.5455 -2.4351 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.3987 2.5513 -1.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5373 2.3107 0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4512 2.8939 0.9932 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7628 2.2045 1.3270 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7791 2.9651 2.6713 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9409 2.5103 3.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7189 1.1751 4.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7962 1.5293 5.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3146 0.5452 6.1447 N 0 0 0 0 0 0 0 0 0 0 0 0
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9.0178 4.2382 1.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1133 4.1946 1.2081 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.1276 6.2405 0.7178 C 0 0 2 0 0 0 0 0 0 0 0 0
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10.4147 7.0271 1.0503 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.9719 0.8635 2.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1317 -0.0862 4.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9680 -2.2607 4.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3986 -1.6762 5.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8758 -2.4944 2.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9140 -3.1917 5.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0311 -4.4843 3.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.4647 -3.1741 3.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2325 -4.0580 2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.0816 -3.4463 -0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.2677 -2.2857 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.4823 3.5685 -1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4231 2.1600 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5698 2.2901 -2.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5319 1.6917 1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7972 3.0399 3.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7251 2.1177 2.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5231 3.1566 4.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6753 0.8810 4.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2496 0.3968 3.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3824 -0.4755 5.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8266 0.8075 7.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.6329 5.6434 -0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.2560 7.0288 0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5009 7.8928 1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3628 8.1109 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6233 5.8773 1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7351 8.0997 2.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8234 8.7796 1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1582 7.3246 2.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7893 6.3872 -1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1887 7.0286 -0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
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120257 1 0
120258 1 0
121259 1 0
121260 1 0
121261 1 0
M END
3D SDF for NP0001783 (Trichovirin II 2c)
Mrv1652307012117053D
261261 0 0 0 0 999 V2000
3.0360 5.3652 -5.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1352 4.2193 -6.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6656 4.0076 -7.2922 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8331 3.3884 -5.0734 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3179 2.0983 -5.3292 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2309 1.6384 -6.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7028 1.6040 -6.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5777 1.2939 -4.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2208 0.1819 -4.2474 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1898 1.7798 -2.8235 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5620 0.8913 -1.8278 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0383 1.0258 -0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8441 2.0131 0.1601 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8540 -0.3246 0.0586 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4665 -0.7469 1.2880 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5008 -1.5467 2.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8026 -1.4230 1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4622 -1.0055 2.5504 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4401 -2.4173 0.6511 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7233 -2.9455 1.1841 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9142 -4.3435 0.6449 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9476 -5.2645 1.2674 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9157 -5.1247 2.7723 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6382 -5.5676 0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6988 -2.1030 0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7643 -0.6732 0.5994 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7103 0.1310 -0.1785 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9192 0.3421 0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0598 -1.2829 -1.5084 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.7452 -2.6209 -5.7897 O 0 0 0 0 0 0 0 0 0 0 0 0
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-8.4416 -3.1260 -2.8767 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8231 -2.8418 -1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7407 0.7516 7.0939 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8116 -0.3060 6.3129 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9248 0.7556 6.7649 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0336 1.0465 8.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3887 2.0094 5.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4193 0.4348 6.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6543 -0.6445 5.5812 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4922 1.4141 6.1318 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5464 2.5191 7.0537 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1992 3.6776 6.3198 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0536 2.9882 5.3210 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4359 1.5928 5.0925 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6013 0.7309 5.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0497 0.2177 6.1202 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2785 0.4403 3.7283 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4234 -0.4425 3.8140 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0089 -1.8110 4.3830 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3332 -2.7713 3.5129 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6315 -3.8283 4.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5416 -3.7384 3.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8807 -0.6557 2.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1572 -0.5499 2.2384 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0494 -0.9898 1.3128 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5268 -1.3687 -0.0448 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2370 -1.9017 -0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5455 -2.4351 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8499 -0.1908 -0.8619 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0614 0.2046 -1.8825 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9233 0.5091 -0.4585 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5035 1.7379 -0.8286 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7322 1.9280 -1.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3987 2.5513 -1.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5373 2.3107 0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4512 2.8939 0.9932 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7628 2.2045 1.3270 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7791 2.9651 2.6713 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9409 2.5103 3.4155 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7189 1.1751 4.1525 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7962 1.5293 5.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3146 0.5452 6.1447 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5001 2.7252 5.5231 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0178 4.2382 1.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1133 4.1946 1.2081 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0707 5.2053 1.7541 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1276 6.2405 0.7178 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4674 6.5226 0.1887 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4147 7.0271 1.0503 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2511 7.3743 1.0688 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8040 6.8718 1.0507 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0134 7.8951 1.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3005 7.1109 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.7964 6.1638 -5.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5443 5.5142 -6.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9393 4.7175 -5.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9783 3.7654 -4.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0894 0.4974 -5.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5258 1.6323 -7.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4317 1.7604 -5.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8072 2.4267 -6.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4675 0.6597 -6.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6873 2.6680 -2.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6597 1.6620 -1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3079 0.2298 1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3407 -3.5433 -2.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3569 -4.0342 -0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7979 -4.5927 2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0236 -5.3898 0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4398 -4.2764 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5286 -2.3547 0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1198 -1.1817 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7177 -2.1226 2.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1826 -1.7562 3.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8957 -3.4771 3.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2234 -3.7373 4.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2977 -2.8636 6.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5593 -3.1973 4.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0943 -2.2589 5.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8653 -2.9816 6.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3421 -1.4286 3.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8792 0.0803 4.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1893 -0.1082 4.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3751 -1.1389 5.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4832 2.0809 8.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1046 0.8981 8.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7838 0.3861 8.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5547 2.5293 5.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9700 2.6721 6.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0366 1.6790 5.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6036 2.8507 7.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2073 2.1929 7.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8557 4.1998 7.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4560 4.3789 5.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0776 2.8233 5.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2408 3.5047 4.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9634 1.6751 4.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9719 0.8635 2.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1317 -0.0862 4.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9680 -2.2607 4.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3986 -1.6762 5.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8758 -2.4944 2.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9140 -3.1917 5.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0311 -4.4843 3.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3545 -4.2505 5.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4647 -3.1741 3.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2325 -4.0580 2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5769 -4.5816 3.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0864 -0.7893 1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1889 -2.9877 -0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3977 -1.3428 -0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3366 -1.7188 -1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0816 -3.4463 -0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1661 -2.4119 0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2677 -2.2857 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6407 -0.0768 0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6497 1.7384 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7052 1.2716 -2.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8006 3.0135 -1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4823 3.5685 -1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4231 2.1600 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5698 2.2901 -2.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5319 1.6917 1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7972 3.0399 3.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7251 2.1177 2.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5231 3.1566 4.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6753 0.8810 4.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2496 0.3968 3.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3824 -0.4755 5.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8266 0.8075 7.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2330 5.2540 2.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6329 5.6434 -0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8615 5.5015 -0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3860 7.1124 -0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2560 7.0288 0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5009 7.8928 1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3628 8.1109 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6233 5.8773 1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7351 8.0997 2.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8234 8.7796 1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1582 7.3246 2.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7893 6.3872 -1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1887 7.0286 -0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5522 8.1837 -0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1703 -5.0354 -2.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7670 -2.7195 -3.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9161 -4.0975 -4.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2923 -4.2644 -2.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5107 -5.9619 -4.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2218 -4.6490 -5.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4947 -4.5676 -4.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5047 0.8202 -6.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4925 2.7708 -5.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6816 1.9787 -4.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8246 2.0906 -6.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1719 1.4342 -7.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9452 0.1445 -7.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6608 -0.2887 -7.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 1 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
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22 23 1 0 0 0 0
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20 25 1 0 0 0 0
25 26 2 0 0 0 0
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28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 6 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
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34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
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42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
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
51 53 1 0 0 0 0
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54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
61 64 1 1 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
67 70 1 1 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
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79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
80 85 1 0 0 0 0
85 86 2 0 0 0 0
85 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 1 0 0 0 0
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91 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
94 96 1 0 0 0 0
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99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
103105 2 0 0 0 0
100106 1 0 0 0 0
106107 2 0 0 0 0
106108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
109112 1 0 0 0 0
112113 1 0 0 0 0
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113115 1 0 0 0 0
47116 1 0 0 0 0
116117 1 0 0 0 0
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43119 1 0 0 0 0
119120 1 0 0 0 0
119121 1 0 0 0 0
76 72 1 0 0 0 0
1122 1 0 0 0 0
1123 1 0 0 0 0
1124 1 0 0 0 0
4125 1 0 0 0 0
6126 1 0 0 0 0
6127 1 0 0 0 0
6128 1 0 0 0 0
7129 1 0 0 0 0
7130 1 0 0 0 0
7131 1 0 0 0 0
10132 1 0 0 0 0
11133 1 0 0 0 0
11134 1 0 0 0 0
14135 1 0 0 0 0
15136 1 1 0 0 0
16137 1 0 0 0 0
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16139 1 0 0 0 0
19140 1 0 0 0 0
20141 1 1 0 0 0
21142 1 0 0 0 0
21143 1 0 0 0 0
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27151 1 0 0 0 0
29152 1 0 0 0 0
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30155 1 0 0 0 0
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30157 1 0 0 0 0
33158 1 0 0 0 0
34159 1 1 0 0 0
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35161 1 0 0 0 0
36162 1 0 0 0 0
36163 1 0 0 0 0
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38165 1 0 0 0 0
42166 1 0 0 0 0
43167 1 1 0 0 0
46168 1 0 0 0 0
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50170 1 0 0 0 0
52171 1 0 0 0 0
52172 1 0 0 0 0
52173 1 0 0 0 0
53174 1 0 0 0 0
53175 1 0 0 0 0
53176 1 0 0 0 0
56177 1 0 0 0 0
57178 1 0 0 0 0
57179 1 0 0 0 0
60180 1 0 0 0 0
62181 1 0 0 0 0
62182 1 0 0 0 0
62183 1 0 0 0 0
63184 1 0 0 0 0
63185 1 0 0 0 0
63186 1 0 0 0 0
66187 1 0 0 0 0
68188 1 0 0 0 0
68189 1 0 0 0 0
68190 1 0 0 0 0
69191 1 0 0 0 0
69192 1 0 0 0 0
69193 1 0 0 0 0
73194 1 0 0 0 0
73195 1 0 0 0 0
74196 1 0 0 0 0
74197 1 0 0 0 0
75198 1 0 0 0 0
75199 1 0 0 0 0
76200 1 6 0 0 0
79201 1 0 0 0 0
80202 1 1 0 0 0
81203 1 0 0 0 0
81204 1 0 0 0 0
82205 1 6 0 0 0
83206 1 0 0 0 0
83207 1 0 0 0 0
83208 1 0 0 0 0
84209 1 0 0 0 0
84210 1 0 0 0 0
84211 1 0 0 0 0
87212 1 0 0 0 0
89213 1 0 0 0 0
89214 1 0 0 0 0
89215 1 0 0 0 0
90216 1 0 0 0 0
90217 1 0 0 0 0
90218 1 0 0 0 0
93219 1 0 0 0 0
95220 1 0 0 0 0
95221 1 0 0 0 0
95222 1 0 0 0 0
96223 1 0 0 0 0
96224 1 0 0 0 0
96225 1 0 0 0 0
99226 1 0 0 0 0
100227 1 1 0 0 0
101228 1 0 0 0 0
101229 1 0 0 0 0
102230 1 0 0 0 0
102231 1 0 0 0 0
104232 1 0 0 0 0
104233 1 0 0 0 0
108234 1 0 0 0 0
109235 1 6 0 0 0
110236 1 0 0 0 0
110237 1 0 0 0 0
111238 1 0 0 0 0
112239 1 0 0 0 0
112240 1 0 0 0 0
113241 1 1 0 0 0
114242 1 0 0 0 0
114243 1 0 0 0 0
114244 1 0 0 0 0
115245 1 0 0 0 0
115246 1 0 0 0 0
115247 1 0 0 0 0
116248 1 1 0 0 0
117249 1 0 0 0 0
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>
NP0001783
> <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@@]([H])(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])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[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/c1-40(2)34-47(39-101)86-60(108)48(29-31-53(81)103)89-70(118)77(19,20)98-72(120)79(23,24)96-63(111)51(36-42(5)6)88-64(112)52-28-27-33-100(52)73(121)80(25,26)99-71(119)78(21,22)94-56(106)38-84-68(116)75(15,16)97-66(114)58(44(9)10)92-65(113)57(43(7)8)91-61(109)49(30-32-54(82)104)90-69(117)76(17,18)95-62(110)50(35-41(3)4)87-59(107)45(11)85-55(105)37-83-67(115)74(13,14)93-46(12)102/h40-45,47-52,57-58,101H,27-39H2,1-26H3,(H2,81,103)(H2,82,104)(H,83,115)(H,84,116)(H,85,105)(H,86,108)(H,87,107)(H,88,112)(H,89,118)(H,90,117)(H,91,109)(H,92,113)(H,93,102)(H,94,106)(H,95,110)(H,96,111)(H,97,114)(H,98,120)(H,99,119)/t45-,47+,48+,49-,50-,51+,52+,57+,58-/m1/s1
> <INCHI_KEY>
GDPJIKURNIWHSE-UHFFFAOYSA-N
> <FORMULA>
C80H140N20O21
> <MOLECULAR_WEIGHT>
1718.119
> <EXACT_MASS>
1717.050191608
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
261
> <JCHEM_AVERAGE_POLARIZABILITY>
181.96612954507964
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-N-(1-{[(1R)-1-({1-[({[1-({1-[(2S)-2-{[(1S)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-1-methylethyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-methylpropyl)-2-{2-[(2R)-2-[(2R)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylpropanamido}pentanediamide
> <JCHEM_LOGP>
-4.819329634999997
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.789168515395337
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.408204870333071
> <JCHEM_POLAR_SURFACE_AREA>
621.4199999999998
> <JCHEM_REFRACTIVITY>
440.0611
> <JCHEM_ROTATABLE_BOND_COUNT>
49
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-(1-{[(1R)-1-({1-[({[1-({1-[(2S)-2-{[(1S)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-1-methylethyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-methylpropyl)-2-{2-[(2R)-2-[(2R)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylpropanamido}pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0001783 (Trichovirin II 2c)
RDKit 3D
261261 0 0 0 0 0 0 0 0999 V2000
3.0360 5.3652 -5.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1352 4.2193 -6.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6656 4.0076 -7.2922 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8331 3.3884 -5.0734 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3179 2.0983 -5.3292 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2309 1.6384 -6.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7028 1.6040 -6.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5777 1.2939 -4.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2208 0.1819 -4.2474 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1898 1.7798 -2.8235 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5620 0.8913 -1.8278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0383 1.0258 -0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8441 2.0131 0.1601 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8540 -0.3246 0.0586 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4665 -0.7469 1.2880 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5008 -1.5467 2.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8026 -1.4230 1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4622 -1.0055 2.5504 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4401 -2.4173 0.6511 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7233 -2.9455 1.1841 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9142 -4.3435 0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9476 -5.2645 1.2674 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9157 -5.1247 2.7723 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6382 -5.5676 0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6988 -2.1030 0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5814 -2.6738 -0.3573 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7643 -0.6732 0.5994 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7103 0.1310 -0.1785 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9192 0.3421 0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0104 1.4357 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9547 -0.6981 -1.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0001783 (Trichovirin II 2c)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 3.036 5.365 -5.924 0.00 0.00 C+0 HETATM 2 C UNK 0 2.135 4.219 -6.136 0.00 0.00 C+0 HETATM 3 O UNK 0 1.666 4.008 -7.292 0.00 0.00 O+0 HETATM 4 N UNK 0 1.833 3.388 -5.073 0.00 0.00 N+0 HETATM 5 C UNK 0 1.318 2.098 -5.329 0.00 0.00 C+0 HETATM 6 C UNK 0 0.231 1.638 -6.098 0.00 0.00 C+0 HETATM 7 C UNK 0 2.703 1.604 -6.161 0.00 0.00 C+0 HETATM 8 C UNK 0 1.578 1.294 -4.126 0.00 0.00 C+0 HETATM 9 O UNK 0 2.221 0.182 -4.247 0.00 0.00 O+0 HETATM 10 N UNK 0 1.190 1.780 -2.824 0.00 0.00 N+0 HETATM 11 C UNK 0 1.562 0.891 -1.828 0.00 0.00 C+0 HETATM 12 C UNK 0 1.038 1.026 -0.497 0.00 0.00 C+0 HETATM 13 O UNK 0 0.844 2.013 0.160 0.00 0.00 O+0 HETATM 14 N UNK 0 0.854 -0.325 0.059 0.00 0.00 N+0 HETATM 15 C UNK 0 0.467 -0.747 1.288 0.00 0.00 C+0 HETATM 16 C UNK 0 1.501 -1.547 2.028 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.803 -1.423 1.483 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.462 -1.006 2.550 0.00 0.00 O+0 HETATM 19 N UNK 0 -1.440 -2.417 0.651 0.00 0.00 N+0 HETATM 20 C UNK 0 -2.723 -2.946 1.184 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.914 -4.343 0.645 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.948 -5.264 1.267 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.916 -5.125 2.772 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.638 -5.568 0.667 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.699 -2.103 0.431 0.00 0.00 C+0 HETATM 26 O UNK 0 -4.581 -2.674 -0.357 0.00 0.00 O+0 HETATM 27 N UNK 0 -3.764 -0.673 0.599 0.00 0.00 N+0 HETATM 28 C UNK 0 -4.710 0.131 -0.179 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.919 0.342 0.629 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.010 1.436 -0.445 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.955 -0.698 -1.412 0.00 0.00 C+0 HETATM 32 O UNK 0 -6.060 -1.283 -1.508 0.00 0.00 O+0 HETATM 33 N UNK 0 -3.993 -0.750 -2.358 0.00 0.00 N+0 HETATM 34 C UNK 0 -3.952 -1.599 -3.587 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.708 -2.097 -3.635 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.069 -2.909 -4.681 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.390 -4.305 -4.943 0.00 0.00 C+0 HETATM 38 N UNK 0 -1.357 -5.035 -5.687 0.00 0.00 N+0 HETATM 39 O UNK 0 -3.434 -4.901 -4.572 0.00 0.00 O+0 HETATM 40 C UNK 0 -4.796 -0.474 -4.339 0.00 0.00 C+0 HETATM 41 O UNK 0 -4.611 0.578 -4.069 0.00 0.00 O+0 HETATM 42 N UNK 0 -5.726 -1.213 -5.176 0.00 0.00 N+0 HETATM 43 C UNK 0 -7.018 -0.478 -5.285 0.00 0.00 C+0 HETATM 44 C UNK 0 -7.787 -1.752 -4.816 0.00 0.00 C+0 HETATM 45 O UNK 0 -7.745 -2.621 -5.790 0.00 0.00 O+0 HETATM 46 N UNK 0 -8.257 -1.841 -3.538 0.00 0.00 N+0 HETATM 47 C UNK 0 -8.442 -3.126 -2.877 0.00 0.00 C+0 HETATM 48 C UNK 0 -8.823 -2.842 -1.499 0.00 0.00 C+0 HETATM 49 O UNK 0 -9.846 -2.039 -1.333 0.00 0.00 O+0 HETATM 50 N UNK 0 -8.194 -3.434 -0.343 0.00 0.00 N+0 HETATM 51 C UNK 0 -8.636 -3.267 0.972 0.00 0.00 C+0 HETATM 52 C UNK 0 -9.601 -4.532 1.151 0.00 0.00 C+0 HETATM 53 C UNK 0 -9.559 -2.131 1.210 0.00 0.00 C+0 HETATM 54 C UNK 0 -7.700 -3.511 2.090 0.00 0.00 C+0 HETATM 55 O UNK 0 -6.900 -4.488 2.078 0.00 0.00 O+0 HETATM 56 N UNK 0 -7.692 -2.617 3.251 0.00 0.00 N+0 HETATM 57 C UNK 0 -6.860 -3.013 4.340 0.00 0.00 C+0 HETATM 58 C UNK 0 -6.212 -1.732 4.913 0.00 0.00 C+0 HETATM 59 O UNK 0 -6.667 -0.657 4.532 0.00 0.00 O+0 HETATM 60 N UNK 0 -5.120 -2.023 5.686 0.00 0.00 N+0 HETATM 61 C UNK 0 -3.972 -1.276 5.871 0.00 0.00 C+0 HETATM 62 C UNK 0 -2.924 -2.483 5.564 0.00 0.00 C+0 HETATM 63 C UNK 0 -4.059 -0.624 4.323 0.00 0.00 C+0 HETATM 64 C UNK 0 -3.274 -0.255 6.460 0.00 0.00 C+0 HETATM 65 O UNK 0 -3.741 0.752 7.094 0.00 0.00 O+0 HETATM 66 N UNK 0 -1.812 -0.306 6.313 0.00 0.00 N+0 HETATM 67 C UNK 0 -0.925 0.756 6.765 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.034 1.046 8.150 0.00 0.00 C+0 HETATM 69 C UNK 0 -1.389 2.009 5.918 0.00 0.00 C+0 HETATM 70 C UNK 0 0.419 0.435 6.090 0.00 0.00 C+0 HETATM 71 O UNK 0 0.654 -0.645 5.581 0.00 0.00 O+0 HETATM 72 N UNK 0 1.492 1.414 6.132 0.00 0.00 N+0 HETATM 73 C UNK 0 1.546 2.519 7.054 0.00 0.00 C+0 HETATM 74 C UNK 0 2.199 3.678 6.320 0.00 0.00 C+0 HETATM 75 C UNK 0 3.054 2.988 5.321 0.00 0.00 C+0 HETATM 76 C UNK 0 2.436 1.593 5.093 0.00 0.00 C+0 HETATM 77 C UNK 0 3.601 0.731 5.007 0.00 0.00 C+0 HETATM 78 O UNK 0 4.050 0.218 6.120 0.00 0.00 O+0 HETATM 79 N UNK 0 4.279 0.440 3.728 0.00 0.00 N+0 HETATM 80 C UNK 0 5.423 -0.443 3.814 0.00 0.00 C+0 HETATM 81 C UNK 0 5.009 -1.811 4.383 0.00 0.00 C+0 HETATM 82 C UNK 0 4.333 -2.771 3.513 0.00 0.00 C+0 HETATM 83 C UNK 0 3.632 -3.828 4.395 0.00 0.00 C+0 HETATM 84 C UNK 0 5.542 -3.738 3.007 0.00 0.00 C+0 HETATM 85 C UNK 0 5.881 -0.656 2.414 0.00 0.00 C+0 HETATM 86 O UNK 0 7.157 -0.550 2.238 0.00 0.00 O+0 HETATM 87 N UNK 0 5.049 -0.990 1.313 0.00 0.00 N+0 HETATM 88 C UNK 0 5.527 -1.369 -0.045 0.00 0.00 C+0 HETATM 89 C UNK 0 4.237 -1.902 -0.756 0.00 0.00 C+0 HETATM 90 C UNK 0 6.545 -2.435 -0.002 0.00 0.00 C+0 HETATM 91 C UNK 0 5.850 -0.191 -0.862 0.00 0.00 C+0 HETATM 92 O UNK 0 5.061 0.205 -1.883 0.00 0.00 O+0 HETATM 93 N UNK 0 6.923 0.509 -0.459 0.00 0.00 N+0 HETATM 94 C UNK 0 7.503 1.738 -0.829 0.00 0.00 C+0 HETATM 95 C UNK 0 8.732 1.928 -1.504 0.00 0.00 C+0 HETATM 96 C UNK 0 6.399 2.551 -1.581 0.00 0.00 C+0 HETATM 97 C UNK 0 7.537 2.311 0.646 0.00 0.00 C+0 HETATM 98 O UNK 0 6.451 2.894 0.993 0.00 0.00 O+0 HETATM 99 N UNK 0 8.763 2.204 1.327 0.00 0.00 N+0 HETATM 100 C UNK 0 8.779 2.965 2.671 0.00 0.00 C+0 HETATM 101 C UNK 0 9.941 2.510 3.416 0.00 0.00 C+0 HETATM 102 C UNK 0 9.719 1.175 4.152 0.00 0.00 C+0 HETATM 103 C UNK 0 8.796 1.529 5.300 0.00 0.00 C+0 HETATM 104 N UNK 0 8.315 0.545 6.145 0.00 0.00 N+0 HETATM 105 O UNK 0 8.500 2.725 5.523 0.00 0.00 O+0 HETATM 106 C UNK 0 9.018 4.238 1.861 0.00 0.00 C+0 HETATM 107 O UNK 0 10.113 4.195 1.208 0.00 0.00 O+0 HETATM 108 N UNK 0 8.071 5.205 1.754 0.00 0.00 N+0 HETATM 109 C UNK 0 8.128 6.240 0.718 0.00 0.00 C+0 HETATM 110 C UNK 0 9.467 6.523 0.189 0.00 0.00 C+0 HETATM 111 O UNK 0 10.415 7.027 1.050 0.00 0.00 O+0 HETATM 112 C UNK 0 7.251 7.374 1.069 0.00 0.00 C+0 HETATM 113 C UNK 0 5.804 6.872 1.051 0.00 0.00 C+0 HETATM 114 C UNK 0 5.013 7.895 1.868 0.00 0.00 C+0 HETATM 115 C UNK 0 5.301 7.111 -0.417 0.00 0.00 C+0 HETATM 116 C UNK 0 -9.216 -4.201 -3.482 0.00 0.00 C+0 HETATM 117 C UNK 0 -10.628 -3.807 -3.754 0.00 0.00 C+0 HETATM 118 C UNK 0 -8.555 -4.839 -4.674 0.00 0.00 C+0 HETATM 119 C UNK 0 -7.399 0.575 -6.001 0.00 0.00 C+0 HETATM 120 C UNK 0 -6.789 1.928 -5.566 0.00 0.00 C+0 HETATM 121 C UNK 0 -7.027 0.453 -7.495 0.00 0.00 C+0 HETATM 122 H UNK 0 2.796 6.164 -5.373 0.00 0.00 H+0 HETATM 123 H UNK 0 3.544 5.514 -6.920 0.00 0.00 H+0 HETATM 124 H UNK 0 3.939 4.718 -5.406 0.00 0.00 H+0 HETATM 125 H UNK 0 1.978 3.765 -4.075 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.779 2.025 -5.993 0.00 0.00 H+0 HETATM 127 H UNK 0 0.089 0.497 -5.942 0.00 0.00 H+0 HETATM 128 H UNK 0 0.526 1.632 -7.205 0.00 0.00 H+0 HETATM 129 H UNK 0 3.432 1.760 -5.321 0.00 0.00 H+0 HETATM 130 H UNK 0 2.807 2.427 -6.844 0.00 0.00 H+0 HETATM 131 H UNK 0 2.467 0.660 -6.452 0.00 0.00 H+0 HETATM 132 H UNK 0 0.687 2.668 -2.762 0.00 0.00 H+0 HETATM 133 H UNK 0 2.290 0.089 -2.073 0.00 0.00 H+0 HETATM 134 H UNK 0 2.660 1.662 -1.547 0.00 0.00 H+0 HETATM 135 H UNK 0 0.937 -1.127 -0.698 0.00 0.00 H+0 HETATM 136 H UNK 0 0.308 0.230 1.956 0.00 0.00 H+0 HETATM 137 H UNK 0 1.833 -2.347 1.312 0.00 0.00 H+0 HETATM 138 H UNK 0 2.247 -0.819 2.330 0.00 0.00 H+0 HETATM 139 H UNK 0 1.027 -1.984 2.885 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.979 -2.767 -0.173 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.893 -2.796 2.204 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.618 -4.297 -0.460 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.937 -4.630 0.639 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.523 -6.302 1.165 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.902 -5.170 3.234 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.427 -4.133 3.018 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.250 -5.869 3.183 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.368 -6.648 0.982 0.00 0.00 H+0 HETATM 149 H UNK 0 0.201 -4.955 1.010 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.713 -5.637 -0.443 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.165 -0.173 1.198 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.599 1.140 1.415 0.00 0.00 H+0 HETATM 153 H UNK 0 -6.084 -0.556 1.252 0.00 0.00 H+0 HETATM 154 H UNK 0 -6.768 0.783 0.135 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.956 1.186 -0.748 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.933 1.906 0.609 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.543 2.121 -1.089 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.122 -0.181 -2.331 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.810 -2.361 -3.456 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.848 -3.058 -2.777 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.908 -1.627 -2.948 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.031 -2.649 -4.953 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.632 -2.408 -5.676 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.457 -5.226 -5.253 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.534 -5.333 -6.643 0.00 0.00 H+0 HETATM 166 H UNK 0 -5.498 -2.087 -5.577 0.00 0.00 H+0 HETATM 167 H UNK 0 -6.861 0.017 -4.116 0.00 0.00 H+0 HETATM 168 H UNK 0 -8.521 -0.974 -3.042 0.00 0.00 H+0 HETATM 169 H UNK 0 -7.341 -3.543 -2.923 0.00 0.00 H+0 HETATM 170 H UNK 0 -7.357 -4.034 -0.564 0.00 0.00 H+0 HETATM 171 H UNK 0 -9.798 -4.593 2.230 0.00 0.00 H+0 HETATM 172 H UNK 0 -9.024 -5.390 0.754 0.00 0.00 H+0 HETATM 173 H UNK 0 -10.440 -4.276 0.570 0.00 0.00 H+0 HETATM 174 H UNK 0 -10.529 -2.355 0.795 0.00 0.00 H+0 HETATM 175 H UNK 0 -9.120 -1.182 0.840 0.00 0.00 H+0 HETATM 176 H UNK 0 -9.718 -2.123 2.325 0.00 0.00 H+0 HETATM 177 H UNK 0 -8.183 -1.756 3.289 0.00 0.00 H+0 HETATM 178 H UNK 0 -5.896 -3.477 3.808 0.00 0.00 H+0 HETATM 179 H UNK 0 -7.223 -3.737 4.980 0.00 0.00 H+0 HETATM 180 H UNK 0 -5.298 -2.864 6.392 0.00 0.00 H+0 HETATM 181 H UNK 0 -3.559 -3.197 4.917 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.094 -2.259 5.047 0.00 0.00 H+0 HETATM 183 H UNK 0 -2.865 -2.982 6.527 0.00 0.00 H+0 HETATM 184 H UNK 0 -4.342 -1.429 3.669 0.00 0.00 H+0 HETATM 185 H UNK 0 -4.879 0.080 4.485 0.00 0.00 H+0 HETATM 186 H UNK 0 -3.189 -0.108 4.115 0.00 0.00 H+0 HETATM 187 H UNK 0 -1.375 -1.139 5.954 0.00 0.00 H+0 HETATM 188 H UNK 0 -1.483 2.081 8.355 0.00 0.00 H+0 HETATM 189 H UNK 0 -0.105 0.898 8.761 0.00 0.00 H+0 HETATM 190 H UNK 0 -1.784 0.386 8.705 0.00 0.00 H+0 HETATM 191 H UNK 0 -0.555 2.529 5.464 0.00 0.00 H+0 HETATM 192 H UNK 0 -1.970 2.672 6.561 0.00 0.00 H+0 HETATM 193 H UNK 0 -2.037 1.679 5.073 0.00 0.00 H+0 HETATM 194 H UNK 0 0.604 2.851 7.444 0.00 0.00 H+0 HETATM 195 H UNK 0 2.207 2.193 7.911 0.00 0.00 H+0 HETATM 196 H UNK 0 2.856 4.200 7.074 0.00 0.00 H+0 HETATM 197 H UNK 0 1.456 4.379 5.898 0.00 0.00 H+0 HETATM 198 H UNK 0 4.078 2.823 5.799 0.00 0.00 H+0 HETATM 199 H UNK 0 3.241 3.505 4.367 0.00 0.00 H+0 HETATM 200 H UNK 0 1.963 1.675 4.075 0.00 0.00 H+0 HETATM 201 H UNK 0 3.972 0.864 2.886 0.00 0.00 H+0 HETATM 202 H UNK 0 6.132 -0.086 4.535 0.00 0.00 H+0 HETATM 203 H UNK 0 5.968 -2.261 4.792 0.00 0.00 H+0 HETATM 204 H UNK 0 4.399 -1.676 5.290 0.00 0.00 H+0 HETATM 205 H UNK 0 3.876 -2.494 2.639 0.00 0.00 H+0 HETATM 206 H UNK 0 2.914 -3.192 5.037 0.00 0.00 H+0 HETATM 207 H UNK 0 3.031 -4.484 3.759 0.00 0.00 H+0 HETATM 208 H UNK 0 4.354 -4.250 5.062 0.00 0.00 H+0 HETATM 209 H UNK 0 6.465 -3.174 3.072 0.00 0.00 H+0 HETATM 210 H UNK 0 5.232 -4.058 2.039 0.00 0.00 H+0 HETATM 211 H UNK 0 5.577 -4.582 3.708 0.00 0.00 H+0 HETATM 212 H UNK 0 4.086 -0.789 1.357 0.00 0.00 H+0 HETATM 213 H UNK 0 4.189 -2.988 -0.618 0.00 0.00 H+0 HETATM 214 H UNK 0 3.398 -1.343 -0.357 0.00 0.00 H+0 HETATM 215 H UNK 0 4.337 -1.719 -1.845 0.00 0.00 H+0 HETATM 216 H UNK 0 6.082 -3.446 -0.125 0.00 0.00 H+0 HETATM 217 H UNK 0 7.166 -2.412 0.942 0.00 0.00 H+0 HETATM 218 H UNK 0 7.268 -2.286 -0.818 0.00 0.00 H+0 HETATM 219 H UNK 0 7.641 -0.077 0.146 0.00 0.00 H+0 HETATM 220 H UNK 0 9.650 1.738 -0.930 0.00 0.00 H+0 HETATM 221 H UNK 0 8.705 1.272 -2.455 0.00 0.00 H+0 HETATM 222 H UNK 0 8.801 3.014 -1.848 0.00 0.00 H+0 HETATM 223 H UNK 0 6.482 3.568 -1.360 0.00 0.00 H+0 HETATM 224 H UNK 0 5.423 2.160 -1.206 0.00 0.00 H+0 HETATM 225 H UNK 0 6.570 2.290 -2.635 0.00 0.00 H+0 HETATM 226 H UNK 0 9.532 1.692 1.098 0.00 0.00 H+0 HETATM 227 H UNK 0 7.797 3.040 3.076 0.00 0.00 H+0 HETATM 228 H UNK 0 10.725 2.118 2.608 0.00 0.00 H+0 HETATM 229 H UNK 0 10.523 3.157 4.049 0.00 0.00 H+0 HETATM 230 H UNK 0 10.675 0.881 4.551 0.00 0.00 H+0 HETATM 231 H UNK 0 9.250 0.397 3.583 0.00 0.00 H+0 HETATM 232 H UNK 0 8.382 -0.476 5.960 0.00 0.00 H+0 HETATM 233 H UNK 0 7.827 0.808 7.060 0.00 0.00 H+0 HETATM 234 H UNK 0 7.233 5.254 2.418 0.00 0.00 H+0 HETATM 235 H UNK 0 7.633 5.643 -0.154 0.00 0.00 H+0 HETATM 236 H UNK 0 9.861 5.502 -0.221 0.00 0.00 H+0 HETATM 237 H UNK 0 9.386 7.112 -0.717 0.00 0.00 H+0 HETATM 238 H UNK 0 11.256 7.029 0.539 0.00 0.00 H+0 HETATM 239 H UNK 0 7.501 7.893 1.975 0.00 0.00 H+0 HETATM 240 H UNK 0 7.363 8.111 0.177 0.00 0.00 H+0 HETATM 241 H UNK 0 5.623 5.877 1.308 0.00 0.00 H+0 HETATM 242 H UNK 0 5.735 8.100 2.752 0.00 0.00 H+0 HETATM 243 H UNK 0 4.823 8.780 1.332 0.00 0.00 H+0 HETATM 244 H UNK 0 4.158 7.325 2.293 0.00 0.00 H+0 HETATM 245 H UNK 0 5.789 6.387 -1.047 0.00 0.00 H+0 HETATM 246 H UNK 0 4.189 7.029 -0.337 0.00 0.00 H+0 HETATM 247 H UNK 0 5.552 8.184 -0.609 0.00 0.00 H+0 HETATM 248 H UNK 0 -9.170 -5.035 -2.697 0.00 0.00 H+0 HETATM 249 H UNK 0 -10.767 -2.720 -3.661 0.00 0.00 H+0 HETATM 250 H UNK 0 -10.916 -4.098 -4.791 0.00 0.00 H+0 HETATM 251 H UNK 0 -11.292 -4.264 -2.982 0.00 0.00 H+0 HETATM 252 H UNK 0 -8.511 -5.962 -4.565 0.00 0.00 H+0 HETATM 253 H UNK 0 -9.222 -4.649 -5.525 0.00 0.00 H+0 HETATM 254 H UNK 0 -7.495 -4.568 -4.766 0.00 0.00 H+0 HETATM 255 H UNK 0 -8.505 0.820 -6.044 0.00 0.00 H+0 HETATM 256 H UNK 0 -7.492 2.771 -5.787 0.00 0.00 H+0 HETATM 257 H UNK 0 -6.682 1.979 -4.452 0.00 0.00 H+0 HETATM 258 H UNK 0 -5.825 2.091 -6.055 0.00 0.00 H+0 HETATM 259 H UNK 0 -7.172 1.434 -7.877 0.00 0.00 H+0 HETATM 260 H UNK 0 -5.945 0.145 -7.538 0.00 0.00 H+0 HETATM 261 H UNK 0 -7.661 -0.289 -7.987 0.00 0.00 H+0 CONECT 1 2 122 123 124 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 125 CONECT 5 4 6 7 8 CONECT 6 5 126 127 128 CONECT 7 5 129 130 131 CONECT 8 5 9 10 CONECT 9 8 CONECT 10 8 11 132 CONECT 11 10 12 133 134 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 135 CONECT 15 14 16 17 136 CONECT 16 15 137 138 139 CONECT 17 15 18 19 CONECT 18 17 CONECT 19 17 20 140 CONECT 20 19 21 25 141 CONECT 21 20 22 142 143 CONECT 22 21 23 24 144 CONECT 23 22 145 146 147 CONECT 24 22 148 149 150 CONECT 25 20 26 27 CONECT 26 25 CONECT 27 25 28 151 CONECT 28 27 29 30 31 CONECT 29 28 152 153 154 CONECT 30 28 155 156 157 CONECT 31 28 32 33 CONECT 32 31 CONECT 33 31 34 158 CONECT 34 33 35 40 159 CONECT 35 34 36 160 161 CONECT 36 35 37 162 163 CONECT 37 36 38 39 CONECT 38 37 164 165 CONECT 39 37 CONECT 40 34 41 42 CONECT 41 40 CONECT 42 40 43 166 CONECT 43 42 44 119 167 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 168 CONECT 47 46 48 116 169 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 170 CONECT 51 50 52 53 54 CONECT 52 51 171 172 173 CONECT 53 51 174 175 176 CONECT 54 51 55 56 CONECT 55 54 CONECT 56 54 57 177 CONECT 57 56 58 178 179 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 180 CONECT 61 60 62 63 64 CONECT 62 61 181 182 183 CONECT 63 61 184 185 186 CONECT 64 61 65 66 CONECT 65 64 CONECT 66 64 67 187 CONECT 67 66 68 69 70 CONECT 68 67 188 189 190 CONECT 69 67 191 192 193 CONECT 70 67 71 72 CONECT 71 70 CONECT 72 70 73 76 CONECT 73 72 74 194 195 CONECT 74 73 75 196 197 CONECT 75 74 76 198 199 CONECT 76 75 77 72 200 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 80 201 CONECT 80 79 81 85 202 CONECT 81 80 82 203 204 CONECT 82 81 83 84 205 CONECT 83 82 206 207 208 CONECT 84 82 209 210 211 CONECT 85 80 86 87 CONECT 86 85 CONECT 87 85 88 212 CONECT 88 87 89 90 91 CONECT 89 88 213 214 215 CONECT 90 88 216 217 218 CONECT 91 88 92 93 CONECT 92 91 CONECT 93 91 94 219 CONECT 94 93 95 96 97 CONECT 95 94 220 221 222 CONECT 96 94 223 224 225 CONECT 97 94 98 99 CONECT 98 97 CONECT 99 97 100 226 CONECT 100 99 101 106 227 CONECT 101 100 102 228 229 CONECT 102 101 103 230 231 CONECT 103 102 104 105 CONECT 104 103 232 233 CONECT 105 103 CONECT 106 100 107 108 CONECT 107 106 CONECT 108 106 109 234 CONECT 109 108 110 112 235 CONECT 110 109 111 236 237 CONECT 111 110 238 CONECT 112 109 113 239 240 CONECT 113 112 114 115 241 CONECT 114 113 242 243 244 CONECT 115 113 245 246 247 CONECT 116 47 117 118 248 CONECT 117 116 249 250 251 CONECT 118 116 252 253 254 CONECT 119 43 120 121 255 CONECT 120 119 256 257 258 CONECT 121 119 259 260 261 CONECT 122 1 CONECT 123 1 CONECT 124 1 CONECT 125 4 CONECT 126 6 CONECT 127 6 CONECT 128 6 CONECT 129 7 CONECT 130 7 CONECT 131 7 CONECT 132 10 CONECT 133 11 CONECT 134 11 CONECT 135 14 CONECT 136 15 CONECT 137 16 CONECT 138 16 CONECT 139 16 CONECT 140 19 CONECT 141 20 CONECT 142 21 CONECT 143 21 CONECT 144 22 CONECT 145 23 CONECT 146 23 CONECT 147 23 CONECT 148 24 CONECT 149 24 CONECT 150 24 CONECT 151 27 CONECT 152 29 CONECT 153 29 CONECT 154 29 CONECT 155 30 CONECT 156 30 CONECT 157 30 CONECT 158 33 CONECT 159 34 CONECT 160 35 CONECT 161 35 CONECT 162 36 CONECT 163 36 CONECT 164 38 CONECT 165 38 CONECT 166 42 CONECT 167 43 CONECT 168 46 CONECT 169 47 CONECT 170 50 CONECT 171 52 CONECT 172 52 CONECT 173 52 CONECT 174 53 CONECT 175 53 CONECT 176 53 CONECT 177 56 CONECT 178 57 CONECT 179 57 CONECT 180 60 CONECT 181 62 CONECT 182 62 CONECT 183 62 CONECT 184 63 CONECT 185 63 CONECT 186 63 CONECT 187 66 CONECT 188 68 CONECT 189 68 CONECT 190 68 CONECT 191 69 CONECT 192 69 CONECT 193 69 CONECT 194 73 CONECT 195 73 CONECT 196 74 CONECT 197 74 CONECT 198 75 CONECT 199 75 CONECT 200 76 CONECT 201 79 CONECT 202 80 CONECT 203 81 CONECT 204 81 CONECT 205 82 CONECT 206 83 CONECT 207 83 CONECT 208 83 CONECT 209 84 CONECT 210 84 CONECT 211 84 CONECT 212 87 CONECT 213 89 CONECT 214 89 CONECT 215 89 CONECT 216 90 CONECT 217 90 CONECT 218 90 CONECT 219 93 CONECT 220 95 CONECT 221 95 CONECT 222 95 CONECT 223 96 CONECT 224 96 CONECT 225 96 CONECT 226 99 CONECT 227 100 CONECT 228 101 CONECT 229 101 CONECT 230 102 CONECT 231 102 CONECT 232 104 CONECT 233 104 CONECT 234 108 CONECT 235 109 CONECT 236 110 CONECT 237 110 CONECT 238 111 CONECT 239 112 CONECT 240 112 CONECT 241 113 CONECT 242 114 CONECT 243 114 CONECT 244 114 CONECT 245 115 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 NP0001783 (Trichovirin II 2c)[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@@]([H])(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])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[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 NP0001783 (Trichovirin II 2c)InChI=1S/C80H140N20O21/c1-40(2)34-47(39-101)86-60(108)48(29-31-53(81)103)89-70(118)77(19,20)98-72(120)79(23,24)96-63(111)51(36-42(5)6)88-64(112)52-28-27-33-100(52)73(121)80(25,26)99-71(119)78(21,22)94-56(106)38-84-68(116)75(15,16)97-66(114)58(44(9)10)92-65(113)57(43(7)8)91-61(109)49(30-32-54(82)104)90-69(117)76(17,18)95-62(110)50(35-41(3)4)87-59(107)45(11)85-55(105)37-83-67(115)74(13,14)93-46(12)102/h40-45,47-52,57-58,101H,27-39H2,1-26H3,(H2,81,103)(H2,82,104)(H,83,115)(H,84,116)(H,85,105)(H,86,108)(H,87,107)(H,88,112)(H,89,118)(H,90,117)(H,91,109)(H,92,113)(H,93,102)(H,94,106)(H,95,110)(H,96,111)(H,97,114)(H,98,120)(H,99,119)/t45-,47+,48+,49-,50-,51+,52+,57+,58-/m1/s1 3D Structure for NP0001783 (Trichovirin II 2c) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C80H140N20O21 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1718.1190 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1717.05019 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-N-(1-{[(1R)-1-({1-[({[1-({1-[(2S)-2-{[(1S)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-1-methylethyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-methylpropyl)-2-{2-[(2R)-2-[(2R)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylpropanamido}pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-N-(1-{[(1R)-1-({1-[({[1-({1-[(2S)-2-{[(1S)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-1-methylethyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-methylpropyl)-2-{2-[(2R)-2-[(2R)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylpropanamido}pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CC(CO)NC(=O)C(CCC(N)=O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)CNC(=O)C(C)(C)NC(=O)C(NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)CNC(=O)C(C)(C)NC(C)=O)C(C)C)C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C80H140N20O21/c1-40(2)34-47(39-101)86-60(108)48(29-31-53(81)103)89-70(118)77(19,20)98-72(120)79(23,24)96-63(111)51(36-42(5)6)88-64(112)52-28-27-33-100(52)73(121)80(25,26)99-71(119)78(21,22)94-56(106)38-84-68(116)75(15,16)97-66(114)58(44(9)10)92-65(113)57(43(7)8)91-61(109)49(30-32-54(82)104)90-69(117)76(17,18)95-62(110)50(35-41(3)4)87-59(107)45(11)85-55(105)37-83-67(115)74(13,14)93-46(12)102/h40-45,47-52,57-58,101H,27-39H2,1-26H3,(H2,81,103)(H2,82,104)(H,83,115)(H,84,116)(H,85,105)(H,86,108)(H,87,107)(H,88,112)(H,89,118)(H,90,117)(H,91,109)(H,92,113)(H,93,102)(H,94,106)(H,95,110)(H,96,111)(H,97,114)(H,98,120)(H,99,119) | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GDPJIKURNIWHSE-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 | NPA016096 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444869 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587566 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||
