Showing NP-Card for Trichorzin HA-5 (NP0023020)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:09:06 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:40:37 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023020 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trichorzin HA-5 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trichorzin HA-5 is found in Trichoderma harzianum. Based on a literature review very few articles have been published on Trichorzin HA-5. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023020 (Trichorzin HA-5)
Mrv1652307042108133D
264264 0 0 0 0 999 V2000
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M END
3D MOL for NP0023020 (Trichorzin HA-5)
RDKit 3D
264264 0 0 0 0 0 0 0 0999 V2000
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3.0528 0.8350 3.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6294 2.4878 2.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7039 2.4048 5.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1497 3.3091 5.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0184 1.5607 5.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4983 3.4286 1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5643 3.3663 3.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0098 5.0312 2.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3800 5.5643 4.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8871 6.3442 4.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0348 4.6775 4.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1639 6.1670 1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.9501 4.1471 -1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7871 2.6277 -2.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
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104110 1 0
110111 2 0
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48120 1 0
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122262 1 0
122263 1 0
122264 1 0
M END
3D SDF for NP0023020 (Trichorzin HA-5)
Mrv1652307042108133D
264264 0 0 0 0 999 V2000
-5.2114 0.2890 5.6663 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3385 0.7959 4.6025 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0995 1.6719 3.5403 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1410 0.7616 2.9371 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6956 2.7519 4.2047 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3394 4.0903 4.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3615 4.5903 3.5986 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1164 5.0992 5.0058 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0114 4.5371 6.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9157 5.9113 4.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1064 6.0146 5.6234 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1351 5.3634 6.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2122 4.0655 6.5360 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0262 5.9581 7.1370 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0188 6.5432 6.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3375 4.8730 7.8572 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9578 4.8571 8.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2257 5.7816 7.9728 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4652 3.5945 8.8785 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9222 3.4896 8.9075 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0106 4.1474 9.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9242 5.0707 10.3601 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3170 3.6362 9.0870 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1628 2.1054 8.7723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3043 4.2152 7.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5762 3.8867 9.5558 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2896 3.7406 10.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7378 4.0118 10.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9882 1.9634 2.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1520 2.8814 -3.0495 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8807 2.8329 -0.9226 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2046 2.4608 -0.9657 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7569 1.1466 -1.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3867 0.5447 -2.3633 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7262 0.4898 -0.5003 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1033 -6.9546 -0.6130 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.4262 -6.9752 -3.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1372 -7.9746 -3.2751 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3615 -6.6806 -4.0071 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1122 -7.4636 -5.1381 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0013 -8.2425 -5.7642 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5537 -2.0320 -7.1135 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1997 0.1562 -6.7954 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8350 0.6771 -5.8677 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1134 0.4107 -6.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7856 2.1393 -5.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9985 -2.4894 -3.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4689 -0.6054 -0.5073 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.3106 0.9727 1.4062 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.7031 2.4052 4.7621 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9491 1.3408 5.2996 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4682 3.5017 2.6874 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.3287 5.3339 4.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6613 4.8207 -1.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2500 0.0623 5.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5338 1.4127 4.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9474 0.5555 3.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7337 -0.2166 2.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6216 1.2148 2.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5535 2.4284 4.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2865 2.6613 8.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3944 1.6630 9.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1643 1.6683 9.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4105 5.2802 7.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3188 3.9479 7.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2361 4.4223 8.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3162 3.3002 10.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7598 5.0604 -2.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4218 2.9449 0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7756 2.8074 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8332 1.0658 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4191 0.2067 1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2724 -1.2396 0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6657 -1.3921 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1358 0.6832 -1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4814 -1.0612 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4671 -0.2871 -2.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9630 -3.1407 0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4566 -5.1965 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8053 -4.7770 -1.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9346 -6.6663 -2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3774 -5.1288 -1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8601 -7.7770 -0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6718 -6.0630 0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4728 -7.6034 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3056 -4.8000 -0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7993 -5.7355 -0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2269 -5.4079 -1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3609 -7.6038 1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3227 -7.1037 1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7579 -8.6803 0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1746 -5.7986 -3.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4623 -8.8475 -4.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5414 -9.0993 -6.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7844 -7.6882 -6.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1381 -7.8746 -4.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5052 -9.0492 -5.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8455 -9.0353 -3.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5038 -8.0930 -8.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0848 -7.7439 -8.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2552 -6.8468 -10.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6655 -6.5156 -9.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8620 -4.4607 -8.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1867 -4.6524 -10.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8667 -5.8092 -9.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3374 -2.5367 -6.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3068 -1.1259 -9.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6579 -0.6215 -6.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3372 0.5217 -7.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3146 -1.8161 -8.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8315 -0.6352 -10.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9822 -0.6110 -10.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9565 0.8014 -9.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5344 0.7909 -8.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2338 0.9300 -7.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4160 -0.3571 -6.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9133 0.9316 -7.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4489 -0.5973 -6.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8106 0.6754 -7.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8543 1.1443 -6.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7917 2.5297 -5.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7036 2.4951 -6.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0618 2.6176 -5.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5611 0.4579 -3.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5946 -2.6153 -4.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5448 -3.2813 -2.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0690 -2.6269 -3.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9688 -2.5251 -1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6031 -0.8916 -2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5416 -2.3112 -3.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1388 -3.3661 -3.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0660 -1.6429 -4.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5931 -1.3591 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4520 -1.4716 1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0010 -2.9822 1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4494 -1.9761 1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1159 -2.2468 3.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1844 -0.8770 3.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2173 -2.5081 6.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4718 -2.5531 6.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0528 0.8350 3.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6294 2.4878 2.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7039 2.4048 5.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1497 3.3091 5.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0184 1.5607 5.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4983 3.4286 1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5643 3.3663 3.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0098 5.0312 2.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3800 5.5643 4.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8871 6.3442 4.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0348 4.6775 4.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1639 6.1670 1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9066 6.8688 2.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7994 5.5647 1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5872 3.2462 -2.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8364 4.8625 -0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5541 5.3009 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4562 5.5066 -2.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6364 2.6654 -0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9501 4.1471 -1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7871 2.6277 -2.7012 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
8 6 1 6 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 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
14 16 1 0 0 0 0
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17 18 2 0 0 0 0
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36 37 1 0 0 0 0
36 38 2 0 0 0 0
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48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
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55 56 2 0 0 0 0
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57 58 1 0 0 0 0
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62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
62 67 1 0 0 0 0
67 68 2 0 0 0 0
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69 70 1 0 0 0 0
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70 72 1 0 0 0 0
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73 74 2 0 0 0 0
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75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
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91 93 1 0 0 0 0
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94 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
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99100 1 0 0 0 0
97101 1 1 0 0 0
101102 2 0 0 0 0
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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
48120 1 0 0 0 0
120121 1 0 0 0 0
120122 1 0 0 0 0
79 75 1 0 0 0 0
1123 1 0 0 0 0
1124 1 0 0 0 0
1125 1 0 0 0 0
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4128 1 0 0 0 0
4129 1 0 0 0 0
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5131 1 0 0 0 0
9132 1 0 0 0 0
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10135 1 0 0 0 0
10136 1 0 0 0 0
10137 1 0 0 0 0
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15141 1 0 0 0 0
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19144 1 0 0 0 0
19145 1 0 0 0 0
20146 1 0 0 0 0
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25150 1 0 0 0 0
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41165 1 0 0 0 0
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51174 1 0 0 0 0
53175 1 0 0 0 0
53176 1 0 0 0 0
53177 1 0 0 0 0
54178 1 0 0 0 0
54179 1 0 0 0 0
54180 1 0 0 0 0
57181 1 0 0 0 0
58182 1 0 0 0 0
58183 1 0 0 0 0
61184 1 0 0 0 0
62185 1 6 0 0 0
63186 1 0 0 0 0
63187 1 0 0 0 0
64188 1 6 0 0 0
65189 1 0 0 0 0
65190 1 0 0 0 0
65191 1 0 0 0 0
66192 1 0 0 0 0
66193 1 0 0 0 0
66194 1 0 0 0 0
69195 1 0 0 0 0
71196 1 0 0 0 0
71197 1 0 0 0 0
71198 1 0 0 0 0
72199 1 0 0 0 0
72200 1 0 0 0 0
72201 1 0 0 0 0
76202 1 0 0 0 0
76203 1 0 0 0 0
77204 1 0 0 0 0
77205 1 0 0 0 0
78206 1 0 0 0 0
78207 1 0 0 0 0
79208 1 6 0 0 0
82209 1 0 0 0 0
83210 1 6 0 0 0
84211 1 0 0 0 0
84212 1 0 0 0 0
85213 1 6 0 0 0
86214 1 0 0 0 0
86215 1 0 0 0 0
86216 1 0 0 0 0
87217 1 0 0 0 0
87218 1 0 0 0 0
87219 1 0 0 0 0
90220 1 0 0 0 0
92221 1 0 0 0 0
92222 1 0 0 0 0
92223 1 0 0 0 0
93224 1 0 0 0 0
93225 1 0 0 0 0
93226 1 0 0 0 0
96227 1 0 0 0 0
98228 1 0 0 0 0
98229 1 0 0 0 0
98230 1 0 0 0 0
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99232 1 0 0 0 0
100233 1 0 0 0 0
100234 1 0 0 0 0
100235 1 0 0 0 0
103236 1 0 0 0 0
104237 1 1 0 0 0
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105239 1 0 0 0 0
106240 1 0 0 0 0
106241 1 0 0 0 0
108242 1 0 0 0 0
108243 1 0 0 0 0
112244 1 0 0 0 0
113245 1 1 0 0 0
114246 1 0 0 0 0
114247 1 0 0 0 0
115248 1 0 0 0 0
116249 1 0 0 0 0
116250 1 0 0 0 0
117251 1 6 0 0 0
118252 1 0 0 0 0
118253 1 0 0 0 0
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>
NP0023020
> <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@]([H])(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(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])[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])[H])C([H])(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])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])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(25,71(120)90-49(31-33-54(82)104)60(109)87-48(41-102)36-42(3)4)100-70(119)78(21,22)96-63(112)52(38-44(7)8)89-64(113)53-30-29-35-101(53)73(122)79(23,24)97-62(111)51(37-43(5)6)88-57(107)40-85-67(116)75(15,16)98-65(114)58(45(9)10)92-68(117)76(17,18)95-61(110)50(32-34-55(83)105)91-72(121)81(26,28-2)99-69(118)77(19,20)94-59(108)46(11)86-56(106)39-84-66(115)74(13,14)93-47(12)103/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,88,107)(H,89,113)(H,90,120)(H,91,121)(H,92,117)(H,93,103)(H,94,108)(H,95,110)(H,96,112)(H,97,111)(H,98,114)(H,99,118)(H,100,119)/t46-,48+,49-,50-,51+,52-,53+,58+,80+,81+/m0/s1
> <INCHI_KEY>
DEKKUTJHZZBCAC-UHFFFAOYSA-N
> <FORMULA>
C81H142N20O21
> <MOLECULAR_WEIGHT>
1732.146
> <EXACT_MASS>
1731.065841672
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
264
> <JCHEM_AVERAGE_POLARIZABILITY>
185.36788395931845
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-(1-{[(1R)-1-({1-[({[(1R)-1-({1-[(2R)-2-{[(1S)-1-[(1-{[(1R)-1-[(3-carbamoyl-1-{[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl)carbamoyl]-1-methylpropyl]carbamoyl}-1-methylethyl)carbamoyl]-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-1-methylethyl)-2-[(2R)-2-{2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-2-methylpropanamido}-2-methylbutanamido]pentanediamide
> <JCHEM_LOGP>
-4.229014180333329
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.772647908728528
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.386416339450653
> <JCHEM_POLAR_SURFACE_AREA>
621.4199999999998
> <JCHEM_REFRACTIVITY>
444.82680000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
50
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-(1-{[(1R)-1-({1-[({[(1R)-1-({1-[(2R)-2-{[(1S)-1-[(1-{[(1R)-1-[(3-carbamoyl-1-{[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl)carbamoyl]-1-methylpropyl]carbamoyl}-1-methylethyl)carbamoyl]-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-1-methylethyl)-2-[(2R)-2-{2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-2-methylpropanamido}-2-methylbutanamido]pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023020 (Trichorzin HA-5)
RDKit 3D
264264 0 0 0 0 0 0 0 0999 V2000
-5.2114 0.2890 5.6663 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3385 0.7959 4.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0995 1.6719 3.5403 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1410 0.7616 2.9371 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6956 2.7519 4.2047 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3394 4.0903 4.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3615 4.5903 3.5986 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1164 5.0992 5.0058 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0114 4.5371 6.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9157 5.9113 4.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1064 6.0146 5.6234 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1351 5.3634 6.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2122 4.0655 6.5360 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0262 5.9581 7.1370 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0188 6.5432 6.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3375 4.8730 7.8572 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9578 4.8571 8.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2257 5.7816 7.9728 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4652 3.5945 8.8785 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9222 3.4896 8.9075 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0106 4.1474 9.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9242 5.0707 10.3601 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3170 3.6362 9.0870 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1628 2.1054 8.7723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3043 4.2152 7.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5762 3.8867 9.5558 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2896 3.7406 10.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7378 4.0118 10.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6953 3.3046 11.8216 O 0 0 0 0 0 0 0 0 0 0 0 0
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114246 1 0
114247 1 0
115248 1 0
116249 1 0
116250 1 0
117251 1 6
118252 1 0
118253 1 0
118254 1 0
119255 1 0
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
PDB for NP0023020 (Trichorzin HA-5)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -5.211 0.289 5.666 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.338 0.796 4.603 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.099 1.672 3.540 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.141 0.762 2.937 0.00 0.00 C+0 HETATM 5 N UNK 0 -5.696 2.752 4.205 0.00 0.00 N+0 HETATM 6 C UNK 0 -5.339 4.090 4.217 0.00 0.00 C+0 HETATM 7 O UNK 0 -4.362 4.590 3.599 0.00 0.00 O+0 HETATM 8 C UNK 0 -6.116 5.099 5.006 0.00 0.00 C+0 HETATM 9 C UNK 0 -7.011 4.537 6.015 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.916 5.911 4.011 0.00 0.00 C+0 HETATM 11 N UNK 0 -5.106 6.015 5.623 0.00 0.00 N+0 HETATM 12 C UNK 0 -4.135 5.363 6.416 0.00 0.00 C+0 HETATM 13 O UNK 0 -4.212 4.066 6.536 0.00 0.00 O+0 HETATM 14 C UNK 0 -3.026 5.958 7.137 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.019 6.543 6.102 0.00 0.00 C+0 HETATM 16 N UNK 0 -2.337 4.873 7.857 0.00 0.00 N+0 HETATM 17 C UNK 0 -0.958 4.857 8.208 0.00 0.00 C+0 HETATM 18 O UNK 0 -0.226 5.782 7.973 0.00 0.00 O+0 HETATM 19 C UNK 0 -0.465 3.595 8.879 0.00 0.00 C+0 HETATM 20 N UNK 0 0.922 3.490 8.908 0.00 0.00 N+0 HETATM 21 C UNK 0 2.011 4.147 9.532 0.00 0.00 C+0 HETATM 22 O UNK 0 1.924 5.071 10.360 0.00 0.00 O+0 HETATM 23 C UNK 0 3.317 3.636 9.087 0.00 0.00 C+0 HETATM 24 C UNK 0 3.163 2.105 8.772 0.00 0.00 C+0 HETATM 25 C UNK 0 3.304 4.215 7.575 0.00 0.00 C+0 HETATM 26 N UNK 0 4.576 3.887 9.556 0.00 0.00 N+0 HETATM 27 C UNK 0 5.290 3.741 10.691 0.00 0.00 C+0 HETATM 28 C UNK 0 6.738 4.012 10.854 0.00 0.00 C+0 HETATM 29 O UNK 0 4.695 3.305 11.822 0.00 0.00 O+0 HETATM 30 C UNK 0 -3.988 1.963 2.590 0.00 0.00 C+0 HETATM 31 O UNK 0 -3.018 2.655 2.951 0.00 0.00 O+0 HETATM 32 N UNK 0 -4.067 1.413 1.297 0.00 0.00 N+0 HETATM 33 C UNK 0 -3.158 1.364 0.214 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.797 0.441 -0.844 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.973 -0.919 -0.256 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.695 -1.911 -1.071 0.00 0.00 C+0 HETATM 37 N UNK 0 -5.318 -2.999 -0.374 0.00 0.00 N+0 HETATM 38 O UNK 0 -4.776 -1.838 -2.304 0.00 0.00 O+0 HETATM 39 C UNK 0 -2.601 2.606 -0.348 0.00 0.00 C+0 HETATM 40 O UNK 0 -3.264 3.661 -0.280 0.00 0.00 O+0 HETATM 41 N UNK 0 -1.285 2.539 -0.943 0.00 0.00 N+0 HETATM 42 C UNK 0 -0.523 3.594 -1.470 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.381 4.718 -0.507 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.134 4.161 -2.763 0.00 0.00 C+0 HETATM 45 C UNK 0 0.860 3.088 -1.894 0.00 0.00 C+0 HETATM 46 O UNK 0 1.152 2.881 -3.050 0.00 0.00 O+0 HETATM 47 N UNK 0 1.881 2.833 -0.923 0.00 0.00 N+0 HETATM 48 C UNK 0 3.205 2.461 -0.966 0.00 0.00 C+0 HETATM 49 C UNK 0 3.757 1.147 -1.308 0.00 0.00 C+0 HETATM 50 O UNK 0 3.387 0.545 -2.363 0.00 0.00 O+0 HETATM 51 N UNK 0 4.726 0.490 -0.500 0.00 0.00 N+0 HETATM 52 C UNK 0 5.505 -0.649 -0.554 0.00 0.00 C+0 HETATM 53 C UNK 0 6.269 -0.855 0.779 0.00 0.00 C+0 HETATM 54 C UNK 0 6.787 -0.238 -1.478 0.00 0.00 C+0 HETATM 55 C UNK 0 5.149 -1.954 -1.093 0.00 0.00 C+0 HETATM 56 O UNK 0 4.509 -2.002 -2.211 0.00 0.00 O+0 HETATM 57 N UNK 0 5.468 -3.181 -0.482 0.00 0.00 N+0 HETATM 58 C UNK 0 5.162 -4.462 -1.036 0.00 0.00 C+0 HETATM 59 C UNK 0 3.736 -4.736 -1.233 0.00 0.00 C+0 HETATM 60 O UNK 0 2.895 -3.910 -0.865 0.00 0.00 O+0 HETATM 61 N UNK 0 3.274 -5.964 -1.852 0.00 0.00 N+0 HETATM 62 C UNK 0 1.804 -6.109 -1.973 0.00 0.00 C+0 HETATM 63 C UNK 0 1.369 -6.794 -0.666 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.103 -6.955 -0.613 0.00 0.00 C+0 HETATM 65 C UNK 0 -0.856 -5.636 -0.639 0.00 0.00 C+0 HETATM 66 C UNK 0 -0.505 -7.622 0.711 0.00 0.00 C+0 HETATM 67 C UNK 0 1.426 -6.975 -3.139 0.00 0.00 C+0 HETATM 68 O UNK 0 2.137 -7.975 -3.275 0.00 0.00 O+0 HETATM 69 N UNK 0 0.362 -6.681 -4.007 0.00 0.00 N+0 HETATM 70 C UNK 0 -0.112 -7.464 -5.138 0.00 0.00 C+0 HETATM 71 C UNK 0 1.001 -8.242 -5.764 0.00 0.00 C+0 HETATM 72 C UNK 0 -1.216 -8.366 -4.716 0.00 0.00 C+0 HETATM 73 C UNK 0 -0.610 -6.416 -6.142 0.00 0.00 C+0 HETATM 74 O UNK 0 -1.096 -5.405 -5.499 0.00 0.00 O+0 HETATM 75 N UNK 0 -0.630 -6.354 -7.489 0.00 0.00 N+0 HETATM 76 C UNK 0 -0.158 -7.319 -8.462 0.00 0.00 C+0 HETATM 77 C UNK 0 0.584 -6.434 -9.478 0.00 0.00 C+0 HETATM 78 C UNK 0 0.069 -5.034 -9.231 0.00 0.00 C+0 HETATM 79 C UNK 0 -1.113 -5.304 -8.393 0.00 0.00 C+0 HETATM 80 C UNK 0 -1.803 -4.174 -7.766 0.00 0.00 C+0 HETATM 81 O UNK 0 -2.656 -4.557 -6.884 0.00 0.00 O+0 HETATM 82 N UNK 0 -1.629 -2.826 -8.005 0.00 0.00 N+0 HETATM 83 C UNK 0 -1.474 -1.472 -8.224 0.00 0.00 C+0 HETATM 84 C UNK 0 -2.588 -0.569 -7.735 0.00 0.00 C+0 HETATM 85 C UNK 0 -3.952 -0.733 -8.340 0.00 0.00 C+0 HETATM 86 C UNK 0 -3.888 -0.328 -9.814 0.00 0.00 C+0 HETATM 87 C UNK 0 -4.884 0.194 -7.612 0.00 0.00 C+0 HETATM 88 C UNK 0 -0.287 -1.104 -7.327 0.00 0.00 C+0 HETATM 89 O UNK 0 0.554 -2.032 -7.114 0.00 0.00 O+0 HETATM 90 N UNK 0 -0.200 0.156 -6.795 0.00 0.00 N+0 HETATM 91 C UNK 0 0.835 0.677 -5.868 0.00 0.00 C+0 HETATM 92 C UNK 0 2.113 0.411 -6.797 0.00 0.00 C+0 HETATM 93 C UNK 0 0.786 2.139 -5.819 0.00 0.00 C+0 HETATM 94 C UNK 0 1.009 -0.185 -4.735 0.00 0.00 C+0 HETATM 95 O UNK 0 1.960 -1.038 -4.771 0.00 0.00 O+0 HETATM 96 N UNK 0 0.203 -0.235 -3.511 0.00 0.00 N+0 HETATM 97 C UNK 0 0.538 -1.192 -2.505 0.00 0.00 C+0 HETATM 98 C UNK 0 0.999 -2.489 -3.086 0.00 0.00 C+0 HETATM 99 C UNK 0 -1.143 -1.771 -2.468 0.00 0.00 C+0 HETATM 100 C UNK 0 -1.387 -2.274 -3.806 0.00 0.00 C+0 HETATM 101 C UNK 0 0.610 -0.994 -1.100 0.00 0.00 C+0 HETATM 102 O UNK 0 -0.469 -0.605 -0.507 0.00 0.00 O+0 HETATM 103 N UNK 0 1.666 -1.139 -0.170 0.00 0.00 N+0 HETATM 104 C UNK 0 1.573 -0.980 1.290 0.00 0.00 C+0 HETATM 105 C UNK 0 2.372 -1.936 2.069 0.00 0.00 C+0 HETATM 106 C UNK 0 2.175 -1.838 3.529 0.00 0.00 C+0 HETATM 107 C UNK 0 3.027 -2.827 4.281 0.00 0.00 C+0 HETATM 108 N UNK 0 3.228 -2.610 5.660 0.00 0.00 N+0 HETATM 109 O UNK 0 3.545 -3.807 3.688 0.00 0.00 O+0 HETATM 110 C UNK 0 1.373 0.331 1.837 0.00 0.00 C+0 HETATM 111 O UNK 0 0.311 0.973 1.406 0.00 0.00 O+0 HETATM 112 N UNK 0 2.110 1.079 2.769 0.00 0.00 N+0 HETATM 113 C UNK 0 1.657 2.404 3.268 0.00 0.00 C+0 HETATM 114 C UNK 0 1.703 2.405 4.762 0.00 0.00 C+0 HETATM 115 O UNK 0 0.949 1.341 5.300 0.00 0.00 O+0 HETATM 116 C UNK 0 2.468 3.502 2.687 0.00 0.00 C+0 HETATM 117 C UNK 0 2.131 4.902 3.048 0.00 0.00 C+0 HETATM 118 C UNK 0 2.329 5.334 4.455 0.00 0.00 C+0 HETATM 119 C UNK 0 2.800 5.910 2.119 0.00 0.00 C+0 HETATM 120 C UNK 0 3.916 3.470 -1.996 0.00 0.00 C+0 HETATM 121 C UNK 0 3.661 4.821 -1.434 0.00 0.00 C+0 HETATM 122 C UNK 0 5.380 3.175 -1.842 0.00 0.00 C+0 HETATM 123 H UNK 0 -5.160 0.916 6.594 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.250 0.062 5.396 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.777 -0.702 6.027 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.979 -0.051 3.991 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.534 1.413 4.980 0.00 0.00 H+0 HETATM 128 H UNK 0 -6.947 0.556 3.691 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.734 -0.217 2.620 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.622 1.215 2.028 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.553 2.428 4.819 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.104 4.519 5.720 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.056 5.179 6.969 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.790 3.538 6.410 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.229 6.889 4.375 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.831 5.328 3.683 0.00 0.00 H+0 HETATM 137 H UNK 0 -6.311 6.027 3.073 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.124 7.012 5.492 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.225 6.777 7.784 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.724 7.570 6.359 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.192 5.856 6.012 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.523 6.592 5.092 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.939 4.035 8.115 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.950 2.745 8.363 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.944 3.619 9.916 0.00 0.00 H+0 HETATM 146 H UNK 0 1.287 2.661 8.255 0.00 0.00 H+0 HETATM 147 H UNK 0 3.041 1.973 7.698 0.00 0.00 H+0 HETATM 148 H UNK 0 2.394 1.663 9.380 0.00 0.00 H+0 HETATM 149 H UNK 0 4.164 1.668 9.091 0.00 0.00 H+0 HETATM 150 H UNK 0 3.410 5.280 7.740 0.00 0.00 H+0 HETATM 151 H UNK 0 4.075 3.698 7.012 0.00 0.00 H+0 HETATM 152 H UNK 0 2.319 3.948 7.216 0.00 0.00 H+0 HETATM 153 H UNK 0 5.236 4.422 8.767 0.00 0.00 H+0 HETATM 154 H UNK 0 7.316 3.300 10.142 0.00 0.00 H+0 HETATM 155 H UNK 0 7.093 3.768 11.853 0.00 0.00 H+0 HETATM 156 H UNK 0 7.004 5.038 10.568 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.027 0.919 1.051 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.263 0.806 0.680 0.00 0.00 H+0 HETATM 159 H UNK 0 -3.320 0.444 -1.796 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.856 0.835 -1.020 0.00 0.00 H+0 HETATM 161 H UNK 0 -2.942 -1.399 -0.093 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.381 -0.912 0.778 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.944 -3.958 -0.302 0.00 0.00 H+0 HETATM 164 H UNK 0 -6.251 -2.824 0.121 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.854 1.593 -0.966 0.00 0.00 H+0 HETATM 166 H UNK 0 -1.359 5.314 -0.583 0.00 0.00 H+0 HETATM 167 H UNK 0 0.382 5.462 -0.822 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.332 4.375 0.515 0.00 0.00 H+0 HETATM 169 H UNK 0 -0.296 4.537 -3.391 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.655 3.381 -3.355 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.760 5.060 -2.558 0.00 0.00 H+0 HETATM 172 H UNK 0 1.422 2.945 0.073 0.00 0.00 H+0 HETATM 173 H UNK 0 3.776 2.807 -0.042 0.00 0.00 H+0 HETATM 174 H UNK 0 4.833 1.066 0.467 0.00 0.00 H+0 HETATM 175 H UNK 0 6.419 0.207 1.171 0.00 0.00 H+0 HETATM 176 H UNK 0 7.272 -1.240 0.611 0.00 0.00 H+0 HETATM 177 H UNK 0 5.666 -1.392 1.488 0.00 0.00 H+0 HETATM 178 H UNK 0 7.136 0.683 -1.049 0.00 0.00 H+0 HETATM 179 H UNK 0 7.481 -1.061 -1.256 0.00 0.00 H+0 HETATM 180 H UNK 0 6.467 -0.287 -2.506 0.00 0.00 H+0 HETATM 181 H UNK 0 5.963 -3.141 0.476 0.00 0.00 H+0 HETATM 182 H UNK 0 5.457 -5.197 -0.186 0.00 0.00 H+0 HETATM 183 H UNK 0 5.805 -4.777 -1.851 0.00 0.00 H+0 HETATM 184 H UNK 0 3.935 -6.666 -2.177 0.00 0.00 H+0 HETATM 185 H UNK 0 1.377 -5.129 -1.917 0.00 0.00 H+0 HETATM 186 H UNK 0 1.860 -7.777 -0.528 0.00 0.00 H+0 HETATM 187 H UNK 0 1.672 -6.063 0.137 0.00 0.00 H+0 HETATM 188 H UNK 0 -0.473 -7.603 -1.421 0.00 0.00 H+0 HETATM 189 H UNK 0 -0.306 -4.800 -0.178 0.00 0.00 H+0 HETATM 190 H UNK 0 -1.799 -5.736 -0.010 0.00 0.00 H+0 HETATM 191 H UNK 0 -1.227 -5.408 -1.654 0.00 0.00 H+0 HETATM 192 H UNK 0 0.361 -7.604 1.416 0.00 0.00 H+0 HETATM 193 H UNK 0 -1.323 -7.104 1.214 0.00 0.00 H+0 HETATM 194 H UNK 0 -0.758 -8.680 0.585 0.00 0.00 H+0 HETATM 195 H UNK 0 -0.175 -5.799 -3.795 0.00 0.00 H+0 HETATM 196 H UNK 0 1.462 -8.848 -4.927 0.00 0.00 H+0 HETATM 197 H UNK 0 0.541 -9.099 -6.375 0.00 0.00 H+0 HETATM 198 H UNK 0 1.784 -7.688 -6.248 0.00 0.00 H+0 HETATM 199 H UNK 0 -2.138 -7.875 -4.350 0.00 0.00 H+0 HETATM 200 H UNK 0 -1.505 -9.049 -5.552 0.00 0.00 H+0 HETATM 201 H UNK 0 -0.846 -9.035 -3.912 0.00 0.00 H+0 HETATM 202 H UNK 0 0.504 -8.093 -8.135 0.00 0.00 H+0 HETATM 203 H UNK 0 -1.085 -7.744 -8.931 0.00 0.00 H+0 HETATM 204 H UNK 0 0.255 -6.847 -10.467 0.00 0.00 H+0 HETATM 205 H UNK 0 1.666 -6.516 -9.353 0.00 0.00 H+0 HETATM 206 H UNK 0 0.862 -4.461 -8.761 0.00 0.00 H+0 HETATM 207 H UNK 0 -0.187 -4.652 -10.254 0.00 0.00 H+0 HETATM 208 H UNK 0 -1.867 -5.809 -9.070 0.00 0.00 H+0 HETATM 209 H UNK 0 -2.337 -2.537 -6.899 0.00 0.00 H+0 HETATM 210 H UNK 0 -1.307 -1.126 -9.275 0.00 0.00 H+0 HETATM 211 H UNK 0 -2.658 -0.622 -6.624 0.00 0.00 H+0 HETATM 212 H UNK 0 -2.337 0.522 -7.969 0.00 0.00 H+0 HETATM 213 H UNK 0 -4.315 -1.816 -8.298 0.00 0.00 H+0 HETATM 214 H UNK 0 -4.832 -0.635 -10.334 0.00 0.00 H+0 HETATM 215 H UNK 0 -2.982 -0.611 -10.328 0.00 0.00 H+0 HETATM 216 H UNK 0 -3.957 0.801 -9.787 0.00 0.00 H+0 HETATM 217 H UNK 0 -5.534 0.791 -8.216 0.00 0.00 H+0 HETATM 218 H UNK 0 -4.234 0.930 -7.040 0.00 0.00 H+0 HETATM 219 H UNK 0 -5.416 -0.357 -6.787 0.00 0.00 H+0 HETATM 220 H UNK 0 -0.913 0.932 -7.000 0.00 0.00 H+0 HETATM 221 H UNK 0 2.449 -0.597 -6.661 0.00 0.00 H+0 HETATM 222 H UNK 0 1.811 0.675 -7.851 0.00 0.00 H+0 HETATM 223 H UNK 0 2.854 1.144 -6.487 0.00 0.00 H+0 HETATM 224 H UNK 0 1.792 2.530 -5.540 0.00 0.00 H+0 HETATM 225 H UNK 0 0.704 2.495 -6.928 0.00 0.00 H+0 HETATM 226 H UNK 0 -0.062 2.618 -5.347 0.00 0.00 H+0 HETATM 227 H UNK 0 -0.561 0.458 -3.505 0.00 0.00 H+0 HETATM 228 H UNK 0 0.595 -2.615 -4.146 0.00 0.00 H+0 HETATM 229 H UNK 0 0.545 -3.281 -2.446 0.00 0.00 H+0 HETATM 230 H UNK 0 2.069 -2.627 -3.190 0.00 0.00 H+0 HETATM 231 H UNK 0 -0.969 -2.525 -1.718 0.00 0.00 H+0 HETATM 232 H UNK 0 -1.603 -0.892 -2.140 0.00 0.00 H+0 HETATM 233 H UNK 0 -2.542 -2.311 -3.939 0.00 0.00 H+0 HETATM 234 H UNK 0 -1.139 -3.366 -3.890 0.00 0.00 H+0 HETATM 235 H UNK 0 -1.066 -1.643 -4.622 0.00 0.00 H+0 HETATM 236 H UNK 0 2.593 -1.359 -0.518 0.00 0.00 H+0 HETATM 237 H UNK 0 0.452 -1.472 1.402 0.00 0.00 H+0 HETATM 238 H UNK 0 2.001 -2.982 1.769 0.00 0.00 H+0 HETATM 239 H UNK 0 3.449 -1.976 1.766 0.00 0.00 H+0 HETATM 240 H UNK 0 1.116 -2.247 3.709 0.00 0.00 H+0 HETATM 241 H UNK 0 2.184 -0.877 3.980 0.00 0.00 H+0 HETATM 242 H UNK 0 4.217 -2.508 6.011 0.00 0.00 H+0 HETATM 243 H UNK 0 2.472 -2.553 6.356 0.00 0.00 H+0 HETATM 244 H UNK 0 3.053 0.835 3.168 0.00 0.00 H+0 HETATM 245 H UNK 0 0.629 2.488 2.865 0.00 0.00 H+0 HETATM 246 H UNK 0 2.704 2.405 5.187 0.00 0.00 H+0 HETATM 247 H UNK 0 1.150 3.309 5.170 0.00 0.00 H+0 HETATM 248 H UNK 0 0.018 1.561 5.410 0.00 0.00 H+0 HETATM 249 H UNK 0 2.498 3.429 1.629 0.00 0.00 H+0 HETATM 250 H UNK 0 3.564 3.366 3.067 0.00 0.00 H+0 HETATM 251 H UNK 0 1.010 5.031 2.772 0.00 0.00 H+0 HETATM 252 H UNK 0 1.380 5.564 4.933 0.00 0.00 H+0 HETATM 253 H UNK 0 2.887 6.344 4.492 0.00 0.00 H+0 HETATM 254 H UNK 0 3.035 4.678 4.990 0.00 0.00 H+0 HETATM 255 H UNK 0 2.164 6.167 1.244 0.00 0.00 H+0 HETATM 256 H UNK 0 2.907 6.869 2.679 0.00 0.00 H+0 HETATM 257 H UNK 0 3.799 5.565 1.851 0.00 0.00 H+0 HETATM 258 H UNK 0 3.587 3.246 -2.987 0.00 0.00 H+0 HETATM 259 H UNK 0 2.836 4.862 -0.701 0.00 0.00 H+0 HETATM 260 H UNK 0 4.554 5.301 -0.933 0.00 0.00 H+0 HETATM 261 H UNK 0 3.456 5.507 -2.302 0.00 0.00 H+0 HETATM 262 H UNK 0 5.636 2.665 -0.902 0.00 0.00 H+0 HETATM 263 H UNK 0 5.950 4.147 -1.804 0.00 0.00 H+0 HETATM 264 H UNK 0 5.787 2.628 -2.701 0.00 0.00 H+0 CONECT 1 2 123 124 125 CONECT 2 1 3 126 127 CONECT 3 2 4 5 30 CONECT 4 3 128 129 130 CONECT 5 3 6 131 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 10 11 CONECT 9 8 132 133 134 CONECT 10 8 135 136 137 CONECT 11 8 12 138 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 16 139 CONECT 15 14 140 141 142 CONECT 16 14 17 143 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 144 145 CONECT 20 19 21 146 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 25 26 CONECT 24 23 147 148 149 CONECT 25 23 150 151 152 CONECT 26 23 27 153 CONECT 27 26 28 29 CONECT 28 27 154 155 156 CONECT 29 27 CONECT 30 3 31 32 CONECT 31 30 CONECT 32 30 33 157 CONECT 33 32 34 39 158 CONECT 34 33 35 159 160 CONECT 35 34 36 161 162 CONECT 36 35 37 38 CONECT 37 36 163 164 CONECT 38 36 CONECT 39 33 40 41 CONECT 40 39 CONECT 41 39 42 165 CONECT 42 41 43 44 45 CONECT 43 42 166 167 168 CONECT 44 42 169 170 171 CONECT 45 42 46 47 CONECT 46 45 CONECT 47 45 48 172 CONECT 48 47 49 120 173 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 174 CONECT 52 51 53 54 55 CONECT 53 52 175 176 177 CONECT 54 52 178 179 180 CONECT 55 52 56 57 CONECT 56 55 CONECT 57 55 58 181 CONECT 58 57 59 182 183 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 184 CONECT 62 61 63 67 185 CONECT 63 62 64 186 187 CONECT 64 63 65 66 188 CONECT 65 64 189 190 191 CONECT 66 64 192 193 194 CONECT 67 62 68 69 CONECT 68 67 CONECT 69 67 70 195 CONECT 70 69 71 72 73 CONECT 71 70 196 197 198 CONECT 72 70 199 200 201 CONECT 73 70 74 75 CONECT 74 73 CONECT 75 73 76 79 CONECT 76 75 77 202 203 CONECT 77 76 78 204 205 CONECT 78 77 79 206 207 CONECT 79 78 80 75 208 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 83 209 CONECT 83 82 84 88 210 CONECT 84 83 85 211 212 CONECT 85 84 86 87 213 CONECT 86 85 214 215 216 CONECT 87 85 217 218 219 CONECT 88 83 89 90 CONECT 89 88 CONECT 90 88 91 220 CONECT 91 90 92 93 94 CONECT 92 91 221 222 223 CONECT 93 91 224 225 226 CONECT 94 91 95 96 CONECT 95 94 CONECT 96 94 97 227 CONECT 97 96 98 99 101 CONECT 98 97 228 229 230 CONECT 99 97 100 231 232 CONECT 100 99 233 234 235 CONECT 101 97 102 103 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 48 121 122 258 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 9 CONECT 133 9 CONECT 134 9 CONECT 135 10 CONECT 136 10 CONECT 137 10 CONECT 138 11 CONECT 139 14 CONECT 140 15 CONECT 141 15 CONECT 142 15 CONECT 143 16 CONECT 144 19 CONECT 145 19 CONECT 146 20 CONECT 147 24 CONECT 148 24 CONECT 149 24 CONECT 150 25 CONECT 151 25 CONECT 152 25 CONECT 153 26 CONECT 154 28 CONECT 155 28 CONECT 156 28 CONECT 157 32 CONECT 158 33 CONECT 159 34 CONECT 160 34 CONECT 161 35 CONECT 162 35 CONECT 163 37 CONECT 164 37 CONECT 165 41 CONECT 166 43 CONECT 167 43 CONECT 168 43 CONECT 169 44 CONECT 170 44 CONECT 171 44 CONECT 172 47 CONECT 173 48 CONECT 174 51 CONECT 175 53 CONECT 176 53 CONECT 177 53 CONECT 178 54 CONECT 179 54 CONECT 180 54 CONECT 181 57 CONECT 182 58 CONECT 183 58 CONECT 184 61 CONECT 185 62 CONECT 186 63 CONECT 187 63 CONECT 188 64 CONECT 189 65 CONECT 190 65 CONECT 191 65 CONECT 192 66 CONECT 193 66 CONECT 194 66 CONECT 195 69 CONECT 196 71 CONECT 197 71 CONECT 198 71 CONECT 199 72 CONECT 200 72 CONECT 201 72 CONECT 202 76 CONECT 203 76 CONECT 204 77 CONECT 205 77 CONECT 206 78 CONECT 207 78 CONECT 208 79 CONECT 209 82 CONECT 210 83 CONECT 211 84 CONECT 212 84 CONECT 213 85 CONECT 214 86 CONECT 215 86 CONECT 216 86 CONECT 217 87 CONECT 218 87 CONECT 219 87 CONECT 220 90 CONECT 221 92 CONECT 222 92 CONECT 223 92 CONECT 224 93 CONECT 225 93 CONECT 226 93 CONECT 227 96 CONECT 228 98 CONECT 229 98 CONECT 230 98 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 NP0023020 (Trichorzin HA-5)[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@]([H])(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(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])[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])[H])C([H])(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])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])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 NP0023020 (Trichorzin HA-5)InChI=1S/C81H142N20O21/c1-27-80(25,71(120)90-49(31-33-54(82)104)60(109)87-48(41-102)36-42(3)4)100-70(119)78(21,22)96-63(112)52(38-44(7)8)89-64(113)53-30-29-35-101(53)73(122)79(23,24)97-62(111)51(37-43(5)6)88-57(107)40-85-67(116)75(15,16)98-65(114)58(45(9)10)92-68(117)76(17,18)95-61(110)50(32-34-55(83)105)91-72(121)81(26,28-2)99-69(118)77(19,20)94-59(108)46(11)86-56(106)39-84-66(115)74(13,14)93-47(12)103/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,88,107)(H,89,113)(H,90,120)(H,91,121)(H,92,117)(H,93,103)(H,94,108)(H,95,110)(H,96,112)(H,97,111)(H,98,114)(H,99,118)(H,100,119)/t46-,48+,49-,50-,51+,52-,53+,58+,80+,81+/m0/s1 3D Structure for NP0023020 (Trichorzin HA-5) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C81H142N20O21 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1732.1460 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1731.06584 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-(1-{[(1R)-1-({1-[({[(1R)-1-({1-[(2R)-2-{[(1S)-1-[(1-{[(1R)-1-[(3-carbamoyl-1-{[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl)carbamoyl]-1-methylpropyl]carbamoyl}-1-methylethyl)carbamoyl]-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-1-methylethyl)-2-[(2R)-2-{2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-2-methylpropanamido}-2-methylbutanamido]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-N-(1-{[(1R)-1-({1-[({[(1R)-1-({1-[(2R)-2-{[(1S)-1-[(1-{[(1R)-1-[(3-carbamoyl-1-{[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl)carbamoyl]-1-methylpropyl]carbamoyl}-1-methylethyl)carbamoyl]-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-1-methylethyl)-2-[(2R)-2-{2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-2-methylpropanamido}-2-methylbutanamido]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)(NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C)(C)NC(=O)C(NC(=O)C(C)(C)NC(=O)C(CCC(N)=O)NC(=O)C(C)(CC)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)CNC(=O)C(C)(C)NC(C)=O)C(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CO)CC(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C81H142N20O21/c1-27-80(25,71(120)90-49(31-33-54(82)104)60(109)87-48(41-102)36-42(3)4)100-70(119)78(21,22)96-63(112)52(38-44(7)8)89-64(113)53-30-29-35-101(53)73(122)79(23,24)97-62(111)51(37-43(5)6)88-57(107)40-85-67(116)75(15,16)98-65(114)58(45(9)10)92-68(117)76(17,18)95-61(110)50(32-34-55(83)105)91-72(121)81(26,28-2)99-69(118)77(19,20)94-59(108)46(11)86-56(106)39-84-66(115)74(13,14)93-47(12)103/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,88,107)(H,89,113)(H,90,120)(H,91,121)(H,92,117)(H,93,103)(H,94,108)(H,95,110)(H,96,112)(H,97,111)(H,98,114)(H,99,118)(H,100,119) | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DEKKUTJHZZBCAC-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 | NPA016139 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444331 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 85125703 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||
