Showing NP-Card for Trichorzin PA V (NP0023666)
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:43:40 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:42:22 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023666 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trichorzin PA V | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 2-{[2-({2-[(2-{[1,3-Dihydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-2-methylpropylidene}amino)propylidene]amino}-1-hydroxypropylidene)amino]-1-hydroxy-2-methylbutylidene}amino)-1-hydroxy-2-methylbutylidene]amino}-N-[1-({1-[(1-{[({1-[(1-{2-[(1-{[1-({1-[(1-{[1-hydroxy-3-(1H-indol-3-yl)propan-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]-3-methylbutyl}-C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-2-methylpropyl}-C-hydroxycarbonimidoyl)-1-methylethyl]pentanediimidic acid belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Trichorzin PA V is found in Trichoderma harzianum. It was first documented in 1998 (PMID: 9544938). Based on a literature review very few articles have been published on 2-{[2-({2-[(2-{[1,3-dihydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-2-methylpropylidene}amino)propylidene]amino}-1-hydroxypropylidene)amino]-1-hydroxy-2-methylbutylidene}amino)-1-hydroxy-2-methylbutylidene]amino}-N-[1-({1-[(1-{[({1-[(1-{2-[(1-{[1-({1-[(1-{[1-hydroxy-3-(1H-indol-3-yl)propan-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]-3-methylbutyl}-C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-2-methylpropyl}-C-hydroxycarbonimidoyl)-1-methylethyl]pentanediimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023666 (Trichorzin PA V)
Mrv1652307042108203D
273275 0 0 0 0 999 V2000
3.5714 -2.8749 4.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8863 -1.7220 3.9476 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6697 -2.1376 3.2020 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7232 -2.7558 4.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9316 -1.0354 2.5860 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5198 -0.0794 1.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7298 -0.1540 1.4568 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7226 0.9692 1.0578 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5176 1.1645 1.9804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2504 2.2917 0.9457 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3342 2.9465 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0207 2.2403 -1.3373 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7147 4.3302 -0.5627 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3703 4.9799 -1.1652 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6051 6.3109 -1.4052 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6265 4.5995 -1.6525 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2427 5.8783 -1.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9701 6.7494 -0.8040 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1674 6.3431 -2.7470 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2021 5.4512 -3.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5781 6.5449 -2.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7828 7.6753 -3.2112 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7517 8.8573 -2.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2866 10.1511 -3.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1022 8.8808 -1.2519 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8072 -3.1969 2.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3542 -6.1986 1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.9157 -5.6654 0.0388 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.3908 -3.4549 0.7093 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3687 -4.2275 1.5683 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5513 -2.9648 2.2943 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8273 -3.0011 3.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4005 -2.9781 3.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3992 -1.7734 1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2406 -1.9946 0.1882 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4041 -0.4704 1.8903 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2100 0.7758 1.2119 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1107 1.5487 1.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0498 0.8303 2.0396 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9172 2.9056 1.9991 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6886 3.4626 2.5141 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9103 5.0313 2.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5071 3.1788 1.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4918 3.3386 3.9773 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4752 3.0697 4.6949 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2363 3.5282 4.5844 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9498 3.5241 5.9933 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5392 3.6383 6.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2606 3.8711 7.5926 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4373 3.5152 5.4919 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0465 3.6770 5.8245 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.2074 1.5190 7.2413 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1681 0.9321 7.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3795 2.1506 8.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6846 5.0045 3.3415 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.8680 5.9154 3.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1894 -2.3969 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7723 -5.8238 -2.0134 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6130 -7.1858 -1.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6043 -5.9324 -3.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2606 -5.1197 -0.3923 O 0 0 0 0 0 0 0 0 0 0 0 0
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9.4662 1.4104 0.7821 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1719 0.4558 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2764 2.7021 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9946 -3.8014 4.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8553 4.9402 0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8143 3.8764 -2.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0023666 (Trichorzin PA V)
RDKit 3D
273275 0 0 0 0 0 0 0 0999 V2000
3.5714 -2.8749 4.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8863 -1.7220 3.9476 C 0 0 0 0 0 0 0 0 0 0 0 0
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130273 1 0
M END
3D SDF for NP0023666 (Trichorzin PA V)
Mrv1652307042108203D
273275 0 0 0 0 999 V2000
3.5714 -2.8749 4.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8863 -1.7220 3.9476 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6697 -2.1376 3.2020 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7232 -2.7558 4.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9316 -1.0354 2.5860 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5198 -0.0794 1.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7298 -0.1540 1.4568 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7226 0.9692 1.0578 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5176 1.1645 1.9804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2504 2.2917 0.9457 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3342 2.9465 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0207 2.2403 -1.3373 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7147 4.3302 -0.5627 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3703 4.9799 -1.1652 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6051 6.3109 -1.4052 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6265 4.5995 -1.6525 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2427 5.8783 -1.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9701 6.7494 -0.8040 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1674 6.3431 -2.7470 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2021 5.4512 -3.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5781 6.5449 -2.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7828 7.6753 -3.2112 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7517 8.8573 -2.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2866 10.1511 -3.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1022 8.8808 -1.2519 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8072 -3.1969 2.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3542 -6.1986 1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.4005 -2.9781 3.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.2100 0.7758 1.2119 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1107 1.5487 1.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0498 0.8303 2.0396 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.6886 3.4626 2.5141 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9103 5.0313 2.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5071 3.1788 1.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.4752 3.0697 4.6949 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2363 3.5282 4.5844 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9498 3.5241 5.9933 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5392 3.6383 6.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2606 3.8711 7.5926 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4373 3.5152 5.4919 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0465 3.6770 5.8245 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6753 2.3630 6.1556 C 0 0 2 0 0 0 0 0 0 0 0 0
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9.4662 1.4104 0.7821 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1719 0.4558 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2764 2.7021 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9946 -3.8014 4.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5403 -2.7056 5.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6395 -2.9285 4.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6667 -1.2696 3.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6350 -0.9803 4.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0344 -1.9629 4.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2869 -3.6697 3.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3060 -2.8814 5.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0785 -0.9281 2.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3640 0.6321 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0740 1.1561 2.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0010 2.1347 1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1352 0.2975 1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5919 2.7824 1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8553 4.9402 0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1255 4.4745 -2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4045 4.8911 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1475 6.7902 -1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8143 3.8764 -2.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2593 5.2961 -4.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8003 4.4480 -3.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6760 5.9621 -4.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5992 6.2529 -1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8889 7.6135 -2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2463 5.8801 -2.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4878 7.7846 -4.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8292 10.3806 -3.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4901 10.9570 -2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2067 10.1111 -3.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8382 -3.6464 2.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0675 -6.3863 2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9204 -7.1205 0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4004 -6.2476 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2629 -3.4724 -0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6007 -4.1055 -0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7270 -5.5290 -2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9261 -6.4388 -1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4417 -5.1983 -2.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1868 -6.0266 -1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3978 -5.4584 -0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8613 -7.0820 1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4757 -6.9031 0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5470 -9.0088 0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9926 -8.4016 -0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4029 -9.4647 -2.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1106 -9.4997 -3.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0758 -4.9577 1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8809 -2.2071 3.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7424 -2.8936 2.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9235 -3.9579 3.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2987 -4.0098 3.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4805 -2.5765 2.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7034 -2.3507 4.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5569 -0.3658 2.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7544 0.3843 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7391 3.5447 1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7762 5.2327 1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0350 5.4879 2.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8692 5.3004 2.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7758 3.0730 0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7221 3.9686 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9944 2.2242 1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4408 3.6914 3.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3572 2.5718 6.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5432 4.3086 6.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6311 3.2781 4.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0744 4.2996 6.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6982 1.7319 5.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7618 2.6513 6.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9027 0.5952 7.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5350 1.0279 6.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8570 1.2758 7.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0877 -0.1998 7.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4316 1.9366 8.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2655 1.6105 9.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2441 3.2275 8.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4822 4.8250 5.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5603 6.7508 2.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6951 6.3069 1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1722 5.3933 1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5378 5.3038 4.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4170 6.1794 2.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4802 6.8185 4.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8340 1.6567 2.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4011 1.4255 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6618 1.7958 0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9185 2.5123 2.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5245 4.6181 1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7404 3.9467 -0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4349 4.9484 0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5636 2.1381 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3291 1.2889 -2.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8400 2.9801 -3.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3633 2.0836 -2.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1704 1.2785 -4.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9183 -0.3231 -4.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4687 -0.9240 -4.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1947 -0.2426 -3.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6899 1.4019 -5.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4739 2.4631 -4.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7042 2.9015 -5.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2781 -3.4338 0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2095 -2.0332 0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0200 -1.7364 0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1886 -5.2283 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0560 -7.8382 -2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9858 -7.0557 -0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6282 -7.5767 -1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3849 -6.6620 -3.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6323 -5.0039 -3.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.4648 -3.2006 -1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4058 -2.6436 -0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7741 -1.5678 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9157 -1.1650 1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4078 -0.2529 1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6108 -1.5956 -2.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6420 -1.8446 -5.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1657 0.3607 -4.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0132 0.3262 -5.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9528 -0.6204 -4.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8301 0.2905 -3.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8128 -1.0482 -4.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7467 2.5584 -4.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5693 3.2796 -7.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3222 1.9216 -9.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7247 -0.3020 -10.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2796 -2.2742 -8.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4300 -2.0240 -6.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2155 1.5949 1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9379 1.0659 -0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6748 -0.3751 0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3766 0.1078 -0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7080 3.5642 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8283 2.6468 -0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2398 2.9034 -0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
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13 14 1 0 0 0 0
14 15 1 0 0 0 0
13 16 1 0 0 0 0
16 17 1 0 0 0 0
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19 17 1 1 0 0 0
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19 21 1 0 0 0 0
19 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
3 26 1 6 0 0 0
26 27 2 0 0 0 0
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29 30 1 0 0 0 0
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31 32 1 0 0 0 0
29 33 1 6 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
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36 42 1 0 0 0 0
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45 47 1 0 0 0 0
45 48 1 6 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
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
55 58 1 1 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
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
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65 70 1 0 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
73 75 1 0 0 0 0
73 76 1 6 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
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
83 84 2 0 0 0 0
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85 86 1 0 0 0 0
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87 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 1 0 0 0 0
86 91 1 0 0 0 0
91 92 2 0 0 0 0
91 93 1 0 0 0 0
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100101 1 0 0 0 0
100102 1 0 0 0 0
100103 1 6 0 0 0
103104 2 0 0 0 0
103105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
109111 2 0 0 0 0
106112 1 0 0 0 0
112113 2 0 0 0 0
112114 1 0 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
115118 1 0 0 0 0
118119 1 0 0 0 0
119120 2 0 0 0 0
120121 1 0 0 0 0
121122 1 0 0 0 0
122123 2 0 0 0 0
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124125 2 0 0 0 0
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51128 1 0 0 0 0
128129 1 0 0 0 0
128130 1 0 0 0 0
82 78 1 0 0 0 0
127119 1 0 0 0 0
127122 1 0 0 0 0
1131 1 0 0 0 0
1132 1 0 0 0 0
1133 1 0 0 0 0
2134 1 0 0 0 0
2135 1 0 0 0 0
4136 1 0 0 0 0
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4138 1 0 0 0 0
5139 1 0 0 0 0
8140 1 6 0 0 0
9141 1 0 0 0 0
9142 1 0 0 0 0
9143 1 0 0 0 0
10144 1 0 0 0 0
13145 1 1 0 0 0
14146 1 0 0 0 0
14147 1 0 0 0 0
15148 1 0 0 0 0
16149 1 0 0 0 0
20150 1 0 0 0 0
20151 1 0 0 0 0
20152 1 0 0 0 0
21153 1 0 0 0 0
21154 1 0 0 0 0
21155 1 0 0 0 0
22156 1 0 0 0 0
24157 1 0 0 0 0
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28160 1 0 0 0 0
30161 1 0 0 0 0
30162 1 0 0 0 0
30163 1 0 0 0 0
31164 1 0 0 0 0
31165 1 0 0 0 0
32166 1 0 0 0 0
32167 1 0 0 0 0
32168 1 0 0 0 0
35169 1 0 0 0 0
36170 1 6 0 0 0
37171 1 0 0 0 0
37172 1 0 0 0 0
38173 1 0 0 0 0
38174 1 0 0 0 0
40175 1 0 0 0 0
40176 1 0 0 0 0
44177 1 0 0 0 0
46178 1 0 0 0 0
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46180 1 0 0 0 0
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47182 1 0 0 0 0
47183 1 0 0 0 0
50184 1 0 0 0 0
51185 1 6 0 0 0
54186 1 0 0 0 0
56187 1 0 0 0 0
56188 1 0 0 0 0
56189 1 0 0 0 0
57190 1 0 0 0 0
57191 1 0 0 0 0
57192 1 0 0 0 0
60193 1 0 0 0 0
61194 1 0 0 0 0
61195 1 0 0 0 0
64196 1 0 0 0 0
65197 1 1 0 0 0
66198 1 0 0 0 0
66199 1 0 0 0 0
67200 1 1 0 0 0
68201 1 0 0 0 0
68202 1 0 0 0 0
68203 1 0 0 0 0
69204 1 0 0 0 0
69205 1 0 0 0 0
69206 1 0 0 0 0
72207 1 0 0 0 0
74208 1 0 0 0 0
74209 1 0 0 0 0
74210 1 0 0 0 0
75211 1 0 0 0 0
75212 1 0 0 0 0
75213 1 0 0 0 0
79214 1 0 0 0 0
79215 1 0 0 0 0
80216 1 0 0 0 0
80217 1 0 0 0 0
81218 1 0 0 0 0
81219 1 0 0 0 0
82220 1 6 0 0 0
85221 1 0 0 0 0
86222 1 6 0 0 0
87223 1 0 0 0 0
87224 1 0 0 0 0
88225 1 6 0 0 0
89226 1 0 0 0 0
89227 1 0 0 0 0
89228 1 0 0 0 0
90229 1 0 0 0 0
90230 1 0 0 0 0
90231 1 0 0 0 0
93232 1 0 0 0 0
95233 1 0 0 0 0
95234 1 0 0 0 0
95235 1 0 0 0 0
96236 1 0 0 0 0
96237 1 0 0 0 0
96238 1 0 0 0 0
99239 1 0 0 0 0
101240 1 0 0 0 0
101241 1 0 0 0 0
101242 1 0 0 0 0
102243 1 0 0 0 0
102244 1 0 0 0 0
102245 1 0 0 0 0
105246 1 0 0 0 0
106247 1 6 0 0 0
107248 1 0 0 0 0
107249 1 0 0 0 0
108250 1 0 0 0 0
108251 1 0 0 0 0
110252 1 0 0 0 0
110253 1 0 0 0 0
114254 1 0 0 0 0
115255 1 6 0 0 0
116256 1 0 0 0 0
116257 1 0 0 0 0
117258 1 0 0 0 0
118259 1 0 0 0 0
118260 1 0 0 0 0
120261 1 0 0 0 0
121262 1 0 0 0 0
123263 1 0 0 0 0
124264 1 0 0 0 0
125265 1 0 0 0 0
126266 1 0 0 0 0
128267 1 1 0 0 0
129268 1 0 0 0 0
129269 1 0 0 0 0
129270 1 0 0 0 0
130271 1 0 0 0 0
130272 1 0 0 0 0
130273 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023666
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]([H])(N([H])C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@](C(=O)N([H])[C@@](C(=O)N([H])[C@@]([H])(C(=O)N([H])C(C(=O)N([H])[C@@]([H])(C(=O)N([H])C(C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])C(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])O[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C([H])([H])C(=O)N([H])[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])(C([H])([H])[H])C([H])([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])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C87H143N21O22/c1-25-86(23,107-78(129)87(24,26-2)105-64(115)48(9)92-66(117)58(44-110)98-73(124)81(13,14)100-49(10)111)77(128)97-55(34-36-61(89)113)67(118)101-82(15,16)75(126)99-63(47(7)8)71(122)104-80(11,12)72(123)91-42-62(114)94-56(38-45(3)4)68(119)103-85(21,22)79(130)108-37-29-32-59(108)70(121)95-57(39-46(5)6)69(120)102-84(19,20)76(127)106-83(17,18)74(125)96-54(33-35-60(88)112)65(116)93-51(43-109)40-50-41-90-53-31-28-27-30-52(50)53/h27-28,30-31,41,45-48,51,54-59,63,90,109-110H,25-26,29,32-40,42-44H2,1-24H3,(H2,88,112)(H2,89,113)(H,91,123)(H,92,117)(H,93,116)(H,94,114)(H,95,121)(H,96,125)(H,97,128)(H,98,124)(H,99,126)(H,100,111)(H,101,118)(H,102,120)(H,103,119)(H,104,122)(H,105,115)(H,106,127)(H,107,129)/t48-,51-,54+,55-,56-,57+,58+,59-,63-,86+,87-/m1/s1
> <INCHI_KEY>
YFOYNNCDKRBTEQ-UHFFFAOYSA-N
> <FORMULA>
C87H143N21O22
> <MOLECULAR_WEIGHT>
1835.226
> <EXACT_MASS>
1834.071655329
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
273
> <JCHEM_AVERAGE_POLARIZABILITY>
193.84722937657034
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-(2-{2-[(2S)-2-{[(2R)-1-{2-[(2R)-2-{2-[2-(2-{2-[(2R)-4-carbamoyl-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]propanamido]-2-methylbutanamido]-2-methylbutanamido]butanamido]-2-methylpropanamido}-3-methylbutanamido)-2-methylpropanamido]acetamido}-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanamido)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]pentanediamide
> <JCHEM_LOGP>
-4.206181700333328
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.708963807285452
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.335583365561005
> <JCHEM_POLAR_SURFACE_AREA>
657.4399999999998
> <JCHEM_REFRACTIVITY>
472.8963000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
51
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(2-{2-[(2S)-2-{[(2R)-1-{2-[(2R)-2-{2-[2-(2-{2-[(2R)-4-carbamoyl-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]propanamido]-2-methylbutanamido]-2-methylbutanamido]butanamido]-2-methylpropanamido}-3-methylbutanamido)-2-methylpropanamido]acetamido}-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanamido)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023666 (Trichorzin PA V)
RDKit 3D
273275 0 0 0 0 0 0 0 0999 V2000
3.5714 -2.8749 4.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0023666 (Trichorzin PA V)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 3.571 -2.875 4.668 0.00 0.00 C+0 HETATM 2 C UNK 0 2.886 -1.722 3.948 0.00 0.00 C+0 HETATM 3 C UNK 0 1.670 -2.138 3.202 0.00 0.00 C+0 HETATM 4 C UNK 0 0.723 -2.756 4.279 0.00 0.00 C+0 HETATM 5 N UNK 0 0.932 -1.035 2.586 0.00 0.00 N+0 HETATM 6 C UNK 0 1.520 -0.079 1.693 0.00 0.00 C+0 HETATM 7 O UNK 0 2.730 -0.154 1.457 0.00 0.00 O+0 HETATM 8 C UNK 0 0.723 0.969 1.058 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.518 1.165 1.980 0.00 0.00 C+0 HETATM 10 N UNK 0 1.250 2.292 0.946 0.00 0.00 N+0 HETATM 11 C UNK 0 1.334 2.946 -0.318 0.00 0.00 C+0 HETATM 12 O UNK 0 1.021 2.240 -1.337 0.00 0.00 O+0 HETATM 13 C UNK 0 1.715 4.330 -0.563 0.00 0.00 C+0 HETATM 14 C UNK 0 0.370 4.980 -1.165 0.00 0.00 C+0 HETATM 15 O UNK 0 0.605 6.311 -1.405 0.00 0.00 O+0 HETATM 16 N UNK 0 2.627 4.599 -1.653 0.00 0.00 N+0 HETATM 17 C UNK 0 3.243 5.878 -1.723 0.00 0.00 C+0 HETATM 18 O UNK 0 2.970 6.749 -0.804 0.00 0.00 O+0 HETATM 19 C UNK 0 4.167 6.343 -2.747 0.00 0.00 C+0 HETATM 20 C UNK 0 4.202 5.451 -3.945 0.00 0.00 C+0 HETATM 21 C UNK 0 5.578 6.545 -2.170 0.00 0.00 C+0 HETATM 22 N UNK 0 3.783 7.675 -3.211 0.00 0.00 N+0 HETATM 23 C UNK 0 3.752 8.857 -2.452 0.00 0.00 C+0 HETATM 24 C UNK 0 3.287 10.151 -3.055 0.00 0.00 C+0 HETATM 25 O UNK 0 4.102 8.881 -1.252 0.00 0.00 O+0 HETATM 26 C UNK 0 1.807 -3.197 2.195 0.00 0.00 C+0 HETATM 27 O UNK 0 0.708 -3.479 1.567 0.00 0.00 O+0 HETATM 28 N UNK 0 2.933 -3.906 1.843 0.00 0.00 N+0 HETATM 29 C UNK 0 3.123 -4.967 0.846 0.00 0.00 C+0 HETATM 30 C UNK 0 2.354 -6.199 1.079 0.00 0.00 C+0 HETATM 31 C UNK 0 2.660 -4.373 -0.466 0.00 0.00 C+0 HETATM 32 C UNK 0 2.757 -5.427 -1.554 0.00 0.00 C+0 HETATM 33 C UNK 0 4.587 -5.219 0.774 0.00 0.00 C+0 HETATM 34 O UNK 0 5.184 -4.916 1.919 0.00 0.00 O+0 HETATM 35 N UNK 0 5.441 -5.665 -0.196 0.00 0.00 N+0 HETATM 36 C UNK 0 6.916 -5.665 0.039 0.00 0.00 C+0 HETATM 37 C UNK 0 7.354 -6.918 0.636 0.00 0.00 C+0 HETATM 38 C UNK 0 7.060 -8.154 -0.196 0.00 0.00 C+0 HETATM 39 C UNK 0 7.712 -8.123 -1.519 0.00 0.00 C+0 HETATM 40 N UNK 0 7.381 -9.113 -2.475 0.00 0.00 N+0 HETATM 41 O UNK 0 8.546 -7.258 -1.823 0.00 0.00 O+0 HETATM 42 C UNK 0 7.221 -4.417 0.779 0.00 0.00 C+0 HETATM 43 O UNK 0 6.391 -3.455 0.709 0.00 0.00 O+0 HETATM 44 N UNK 0 8.369 -4.228 1.568 0.00 0.00 N+0 HETATM 45 C UNK 0 8.551 -2.965 2.294 0.00 0.00 C+0 HETATM 46 C UNK 0 9.827 -3.001 3.048 0.00 0.00 C+0 HETATM 47 C UNK 0 7.401 -2.978 3.323 0.00 0.00 C+0 HETATM 48 C UNK 0 8.399 -1.773 1.418 0.00 0.00 C+0 HETATM 49 O UNK 0 8.241 -1.995 0.188 0.00 0.00 O+0 HETATM 50 N UNK 0 8.404 -0.470 1.890 0.00 0.00 N+0 HETATM 51 C UNK 0 8.210 0.776 1.212 0.00 0.00 C+0 HETATM 52 C UNK 0 7.111 1.549 1.738 0.00 0.00 C+0 HETATM 53 O UNK 0 6.050 0.830 2.040 0.00 0.00 O+0 HETATM 54 N UNK 0 6.917 2.906 1.999 0.00 0.00 N+0 HETATM 55 C UNK 0 5.689 3.463 2.514 0.00 0.00 C+0 HETATM 56 C UNK 0 5.910 5.031 2.408 0.00 0.00 C+0 HETATM 57 C UNK 0 4.507 3.179 1.665 0.00 0.00 C+0 HETATM 58 C UNK 0 5.492 3.339 3.977 0.00 0.00 C+0 HETATM 59 O UNK 0 6.475 3.070 4.695 0.00 0.00 O+0 HETATM 60 N UNK 0 4.236 3.528 4.584 0.00 0.00 N+0 HETATM 61 C UNK 0 3.950 3.524 5.993 0.00 0.00 C+0 HETATM 62 C UNK 0 2.539 3.638 6.356 0.00 0.00 C+0 HETATM 63 O UNK 0 2.261 3.871 7.593 0.00 0.00 O+0 HETATM 64 N UNK 0 1.437 3.515 5.492 0.00 0.00 N+0 HETATM 65 C UNK 0 0.047 3.677 5.824 0.00 0.00 C+0 HETATM 66 C UNK 0 -0.675 2.363 6.156 0.00 0.00 C+0 HETATM 67 C UNK 0 -0.207 1.519 7.241 0.00 0.00 C+0 HETATM 68 C UNK 0 1.168 0.932 7.103 0.00 0.00 C+0 HETATM 69 C UNK 0 -0.380 2.151 8.622 0.00 0.00 C+0 HETATM 70 C UNK 0 -0.689 4.144 4.577 0.00 0.00 C+0 HETATM 71 O UNK 0 -0.040 4.011 3.497 0.00 0.00 O+0 HETATM 72 N UNK 0 -1.973 4.664 4.585 0.00 0.00 N+0 HETATM 73 C UNK 0 -2.685 5.005 3.341 0.00 0.00 C+0 HETATM 74 C UNK 0 -1.957 5.841 2.403 0.00 0.00 C+0 HETATM 75 C UNK 0 -3.868 5.915 3.836 0.00 0.00 C+0 HETATM 76 C UNK 0 -3.357 3.781 2.925 0.00 0.00 C+0 HETATM 77 O UNK 0 -3.141 2.784 3.770 0.00 0.00 O+0 HETATM 78 N UNK 0 -4.161 3.437 1.871 0.00 0.00 N+0 HETATM 79 C UNK 0 -4.840 2.080 1.854 0.00 0.00 C+0 HETATM 80 C UNK 0 -6.274 2.438 1.522 0.00 0.00 C+0 HETATM 81 C UNK 0 -6.219 3.847 0.921 0.00 0.00 C+0 HETATM 82 C UNK 0 -4.697 3.937 0.632 0.00 0.00 C+0 HETATM 83 C UNK 0 -4.436 3.067 -0.533 0.00 0.00 C+0 HETATM 84 O UNK 0 -5.321 3.104 -1.450 0.00 0.00 O+0 HETATM 85 N UNK 0 -3.366 2.203 -0.776 0.00 0.00 N+0 HETATM 86 C UNK 0 -3.316 1.337 -1.984 0.00 0.00 C+0 HETATM 87 C UNK 0 -2.421 1.947 -3.003 0.00 0.00 C+0 HETATM 88 C UNK 0 -2.264 1.246 -4.301 0.00 0.00 C+0 HETATM 89 C UNK 0 -1.711 -0.148 -4.197 0.00 0.00 C+0 HETATM 90 C UNK 0 -1.201 2.033 -5.087 0.00 0.00 C+0 HETATM 91 C UNK 0 -2.907 0.009 -1.490 0.00 0.00 C+0 HETATM 92 O UNK 0 -2.009 -0.063 -0.637 0.00 0.00 O+0 HETATM 93 N UNK 0 -3.464 -1.212 -1.906 0.00 0.00 N+0 HETATM 94 C UNK 0 -3.024 -2.499 -1.361 0.00 0.00 C+0 HETATM 95 C UNK 0 -1.587 -2.818 -1.601 0.00 0.00 C+0 HETATM 96 C UNK 0 -3.189 -2.397 0.157 0.00 0.00 C+0 HETATM 97 C UNK 0 -3.860 -3.592 -1.833 0.00 0.00 C+0 HETATM 98 O UNK 0 -4.684 -3.309 -2.747 0.00 0.00 O+0 HETATM 99 N UNK 0 -3.806 -4.918 -1.343 0.00 0.00 N+0 HETATM 100 C UNK 0 -4.772 -5.824 -2.013 0.00 0.00 C+0 HETATM 101 C UNK 0 -4.613 -7.186 -1.352 0.00 0.00 C+0 HETATM 102 C UNK 0 -4.604 -5.932 -3.459 0.00 0.00 C+0 HETATM 103 C UNK 0 -6.091 -5.220 -1.604 0.00 0.00 C+0 HETATM 104 O UNK 0 -6.261 -5.120 -0.392 0.00 0.00 O+0 HETATM 105 N UNK 0 -6.931 -4.840 -2.655 0.00 0.00 N+0 HETATM 106 C UNK 0 -8.235 -4.215 -2.493 0.00 0.00 C+0 HETATM 107 C UNK 0 -8.393 -3.595 -1.141 0.00 0.00 C+0 HETATM 108 C UNK 0 -7.479 -2.501 -0.768 0.00 0.00 C+0 HETATM 109 C UNK 0 -7.748 -2.068 0.640 0.00 0.00 C+0 HETATM 110 N UNK 0 -6.947 -1.084 1.242 0.00 0.00 N+0 HETATM 111 O UNK 0 -8.708 -2.588 1.321 0.00 0.00 O+0 HETATM 112 C UNK 0 -8.360 -3.204 -3.574 0.00 0.00 C+0 HETATM 113 O UNK 0 -7.730 -3.534 -4.645 0.00 0.00 O+0 HETATM 114 N UNK 0 -9.034 -1.988 -3.566 0.00 0.00 N+0 HETATM 115 C UNK 0 -8.906 -1.154 -4.805 0.00 0.00 C+0 HETATM 116 C UNK 0 -10.106 -0.291 -4.979 0.00 0.00 C+0 HETATM 117 O UNK 0 -11.277 -1.042 -5.074 0.00 0.00 O+0 HETATM 118 C UNK 0 -7.625 -0.344 -4.533 0.00 0.00 C+0 HETATM 119 C UNK 0 -7.194 0.520 -5.609 0.00 0.00 C+0 HETATM 120 C UNK 0 -7.268 1.913 -5.712 0.00 0.00 C+0 HETATM 121 N UNK 0 -6.691 2.286 -6.846 0.00 0.00 N+0 HETATM 122 C UNK 0 -6.237 1.219 -7.519 0.00 0.00 C+0 HETATM 123 C UNK 0 -5.582 1.084 -8.726 0.00 0.00 C+0 HETATM 124 C UNK 0 -5.231 -0.159 -9.191 0.00 0.00 C+0 HETATM 125 C UNK 0 -5.542 -1.296 -8.434 0.00 0.00 C+0 HETATM 126 C UNK 0 -6.191 -1.161 -7.225 0.00 0.00 C+0 HETATM 127 C UNK 0 -6.537 0.099 -6.772 0.00 0.00 C+0 HETATM 128 C UNK 0 9.466 1.410 0.782 0.00 0.00 C+0 HETATM 129 C UNK 0 10.172 0.456 -0.217 0.00 0.00 C+0 HETATM 130 C UNK 0 9.276 2.702 0.022 0.00 0.00 C+0 HETATM 131 H UNK 0 2.995 -3.801 4.526 0.00 0.00 H+0 HETATM 132 H UNK 0 3.540 -2.706 5.793 0.00 0.00 H+0 HETATM 133 H UNK 0 4.640 -2.929 4.432 0.00 0.00 H+0 HETATM 134 H UNK 0 3.667 -1.270 3.281 0.00 0.00 H+0 HETATM 135 H UNK 0 2.635 -0.980 4.768 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.034 -1.963 4.474 0.00 0.00 H+0 HETATM 137 H UNK 0 0.287 -3.670 3.897 0.00 0.00 H+0 HETATM 138 H UNK 0 1.306 -2.881 5.182 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.079 -0.928 2.810 0.00 0.00 H+0 HETATM 140 H UNK 0 0.364 0.632 0.039 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.074 1.156 2.996 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.001 2.135 1.732 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.135 0.298 1.830 0.00 0.00 H+0 HETATM 144 H UNK 0 1.592 2.782 1.777 0.00 0.00 H+0 HETATM 145 H UNK 0 1.855 4.940 0.297 0.00 0.00 H+0 HETATM 146 H UNK 0 0.126 4.474 -2.092 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.405 4.891 -0.389 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.148 6.790 -1.796 0.00 0.00 H+0 HETATM 149 H UNK 0 2.814 3.876 -2.343 0.00 0.00 H+0 HETATM 150 H UNK 0 5.259 5.296 -4.328 0.00 0.00 H+0 HETATM 151 H UNK 0 3.800 4.448 -3.835 0.00 0.00 H+0 HETATM 152 H UNK 0 3.676 5.962 -4.793 0.00 0.00 H+0 HETATM 153 H UNK 0 5.599 6.253 -1.098 0.00 0.00 H+0 HETATM 154 H UNK 0 5.889 7.614 -2.241 0.00 0.00 H+0 HETATM 155 H UNK 0 6.246 5.880 -2.728 0.00 0.00 H+0 HETATM 156 H UNK 0 3.488 7.785 -4.233 0.00 0.00 H+0 HETATM 157 H UNK 0 3.829 10.381 -3.998 0.00 0.00 H+0 HETATM 158 H UNK 0 3.490 10.957 -2.322 0.00 0.00 H+0 HETATM 159 H UNK 0 2.207 10.111 -3.251 0.00 0.00 H+0 HETATM 160 H UNK 0 3.838 -3.646 2.369 0.00 0.00 H+0 HETATM 161 H UNK 0 2.067 -6.386 2.130 0.00 0.00 H+0 HETATM 162 H UNK 0 2.920 -7.120 0.744 0.00 0.00 H+0 HETATM 163 H UNK 0 1.400 -6.248 0.481 0.00 0.00 H+0 HETATM 164 H UNK 0 3.263 -3.472 -0.747 0.00 0.00 H+0 HETATM 165 H UNK 0 1.601 -4.106 -0.376 0.00 0.00 H+0 HETATM 166 H UNK 0 1.727 -5.529 -2.072 0.00 0.00 H+0 HETATM 167 H UNK 0 2.926 -6.439 -1.160 0.00 0.00 H+0 HETATM 168 H UNK 0 3.442 -5.198 -2.364 0.00 0.00 H+0 HETATM 169 H UNK 0 5.187 -6.027 -1.109 0.00 0.00 H+0 HETATM 170 H UNK 0 7.398 -5.458 -0.978 0.00 0.00 H+0 HETATM 171 H UNK 0 6.861 -7.082 1.641 0.00 0.00 H+0 HETATM 172 H UNK 0 8.476 -6.903 0.752 0.00 0.00 H+0 HETATM 173 H UNK 0 7.547 -9.009 0.357 0.00 0.00 H+0 HETATM 174 H UNK 0 5.993 -8.402 -0.241 0.00 0.00 H+0 HETATM 175 H UNK 0 6.403 -9.465 -2.598 0.00 0.00 H+0 HETATM 176 H UNK 0 8.111 -9.500 -3.099 0.00 0.00 H+0 HETATM 177 H UNK 0 9.076 -4.958 1.649 0.00 0.00 H+0 HETATM 178 H UNK 0 9.881 -2.207 3.844 0.00 0.00 H+0 HETATM 179 H UNK 0 10.742 -2.894 2.466 0.00 0.00 H+0 HETATM 180 H UNK 0 9.924 -3.958 3.650 0.00 0.00 H+0 HETATM 181 H UNK 0 7.299 -4.010 3.650 0.00 0.00 H+0 HETATM 182 H UNK 0 6.481 -2.576 2.862 0.00 0.00 H+0 HETATM 183 H UNK 0 7.703 -2.351 4.174 0.00 0.00 H+0 HETATM 184 H UNK 0 8.557 -0.366 2.951 0.00 0.00 H+0 HETATM 185 H UNK 0 7.754 0.384 0.176 0.00 0.00 H+0 HETATM 186 H UNK 0 7.739 3.545 1.842 0.00 0.00 H+0 HETATM 187 H UNK 0 5.776 5.233 1.331 0.00 0.00 H+0 HETATM 188 H UNK 0 5.035 5.488 2.930 0.00 0.00 H+0 HETATM 189 H UNK 0 6.869 5.300 2.837 0.00 0.00 H+0 HETATM 190 H UNK 0 4.776 3.073 0.575 0.00 0.00 H+0 HETATM 191 H UNK 0 3.722 3.969 1.696 0.00 0.00 H+0 HETATM 192 H UNK 0 3.994 2.224 1.907 0.00 0.00 H+0 HETATM 193 H UNK 0 3.441 3.691 3.933 0.00 0.00 H+0 HETATM 194 H UNK 0 4.357 2.572 6.413 0.00 0.00 H+0 HETATM 195 H UNK 0 4.543 4.309 6.528 0.00 0.00 H+0 HETATM 196 H UNK 0 1.631 3.278 4.488 0.00 0.00 H+0 HETATM 197 H UNK 0 -0.074 4.300 6.699 0.00 0.00 H+0 HETATM 198 H UNK 0 -0.698 1.732 5.211 0.00 0.00 H+0 HETATM 199 H UNK 0 -1.762 2.651 6.376 0.00 0.00 H+0 HETATM 200 H UNK 0 -0.903 0.595 7.269 0.00 0.00 H+0 HETATM 201 H UNK 0 1.535 1.028 6.048 0.00 0.00 H+0 HETATM 202 H UNK 0 1.857 1.276 7.865 0.00 0.00 H+0 HETATM 203 H UNK 0 1.088 -0.200 7.226 0.00 0.00 H+0 HETATM 204 H UNK 0 -1.432 1.937 8.925 0.00 0.00 H+0 HETATM 205 H UNK 0 0.266 1.611 9.315 0.00 0.00 H+0 HETATM 206 H UNK 0 -0.244 3.228 8.594 0.00 0.00 H+0 HETATM 207 H UNK 0 -2.482 4.825 5.468 0.00 0.00 H+0 HETATM 208 H UNK 0 -1.560 6.751 2.963 0.00 0.00 H+0 HETATM 209 H UNK 0 -2.695 6.307 1.698 0.00 0.00 H+0 HETATM 210 H UNK 0 -1.172 5.393 1.792 0.00 0.00 H+0 HETATM 211 H UNK 0 -4.538 5.304 4.460 0.00 0.00 H+0 HETATM 212 H UNK 0 -4.417 6.179 2.914 0.00 0.00 H+0 HETATM 213 H UNK 0 -3.480 6.819 4.315 0.00 0.00 H+0 HETATM 214 H UNK 0 -4.834 1.657 2.874 0.00 0.00 H+0 HETATM 215 H UNK 0 -4.401 1.426 1.146 0.00 0.00 H+0 HETATM 216 H UNK 0 -6.662 1.796 0.707 0.00 0.00 H+0 HETATM 217 H UNK 0 -6.918 2.512 2.402 0.00 0.00 H+0 HETATM 218 H UNK 0 -6.524 4.618 1.628 0.00 0.00 H+0 HETATM 219 H UNK 0 -6.740 3.947 -0.012 0.00 0.00 H+0 HETATM 220 H UNK 0 -4.435 4.948 0.459 0.00 0.00 H+0 HETATM 221 H UNK 0 -2.564 2.138 -0.131 0.00 0.00 H+0 HETATM 222 H UNK 0 -4.329 1.289 -2.386 0.00 0.00 H+0 HETATM 223 H UNK 0 -2.840 2.980 -3.233 0.00 0.00 H+0 HETATM 224 H UNK 0 -1.363 2.084 -2.600 0.00 0.00 H+0 HETATM 225 H UNK 0 -3.170 1.278 -4.956 0.00 0.00 H+0 HETATM 226 H UNK 0 -0.918 -0.323 -4.993 0.00 0.00 H+0 HETATM 227 H UNK 0 -2.469 -0.924 -4.427 0.00 0.00 H+0 HETATM 228 H UNK 0 -1.195 -0.243 -3.241 0.00 0.00 H+0 HETATM 229 H UNK 0 -0.690 1.402 -5.844 0.00 0.00 H+0 HETATM 230 H UNK 0 -0.474 2.463 -4.381 0.00 0.00 H+0 HETATM 231 H UNK 0 -1.704 2.902 -5.588 0.00 0.00 H+0 HETATM 232 H UNK 0 -4.213 -1.230 -2.609 0.00 0.00 H+0 HETATM 233 H UNK 0 -0.965 -1.890 -1.534 0.00 0.00 H+0 HETATM 234 H UNK 0 -1.172 -3.438 -0.741 0.00 0.00 H+0 HETATM 235 H UNK 0 -1.348 -3.349 -2.513 0.00 0.00 H+0 HETATM 236 H UNK 0 -3.278 -3.434 0.512 0.00 0.00 H+0 HETATM 237 H UNK 0 -2.209 -2.033 0.545 0.00 0.00 H+0 HETATM 238 H UNK 0 -4.020 -1.736 0.376 0.00 0.00 H+0 HETATM 239 H UNK 0 -3.189 -5.228 -0.619 0.00 0.00 H+0 HETATM 240 H UNK 0 -4.056 -7.838 -2.014 0.00 0.00 H+0 HETATM 241 H UNK 0 -3.986 -7.056 -0.442 0.00 0.00 H+0 HETATM 242 H UNK 0 -5.628 -7.577 -1.111 0.00 0.00 H+0 HETATM 243 H UNK 0 -4.699 -5.041 -4.073 0.00 0.00 H+0 HETATM 244 H UNK 0 -3.628 -6.415 -3.759 0.00 0.00 H+0 HETATM 245 H UNK 0 -5.385 -6.662 -3.839 0.00 0.00 H+0 HETATM 246 H UNK 0 -6.632 -5.004 -3.687 0.00 0.00 H+0 HETATM 247 H UNK 0 -8.972 -5.045 -2.610 0.00 0.00 H+0 HETATM 248 H UNK 0 -8.360 -4.384 -0.322 0.00 0.00 H+0 HETATM 249 H UNK 0 -9.465 -3.201 -1.130 0.00 0.00 H+0 HETATM 250 H UNK 0 -6.406 -2.644 -0.845 0.00 0.00 H+0 HETATM 251 H UNK 0 -7.774 -1.568 -1.377 0.00 0.00 H+0 HETATM 252 H UNK 0 -5.916 -1.165 1.281 0.00 0.00 H+0 HETATM 253 H UNK 0 -7.408 -0.253 1.665 0.00 0.00 H+0 HETATM 254 H UNK 0 -9.611 -1.596 -2.822 0.00 0.00 H+0 HETATM 255 H UNK 0 -8.642 -1.845 -5.601 0.00 0.00 H+0 HETATM 256 H UNK 0 -10.166 0.361 -4.067 0.00 0.00 H+0 HETATM 257 H UNK 0 -10.013 0.326 -5.894 0.00 0.00 H+0 HETATM 258 H UNK 0 -11.953 -0.620 -4.448 0.00 0.00 H+0 HETATM 259 H UNK 0 -7.830 0.291 -3.619 0.00 0.00 H+0 HETATM 260 H UNK 0 -6.813 -1.048 -4.211 0.00 0.00 H+0 HETATM 261 H UNK 0 -7.747 2.558 -4.982 0.00 0.00 H+0 HETATM 262 H UNK 0 -6.569 3.280 -7.205 0.00 0.00 H+0 HETATM 263 H UNK 0 -5.322 1.922 -9.339 0.00 0.00 H+0 HETATM 264 H UNK 0 -4.725 -0.302 -10.130 0.00 0.00 H+0 HETATM 265 H UNK 0 -5.280 -2.274 -8.778 0.00 0.00 H+0 HETATM 266 H UNK 0 -6.430 -2.024 -6.604 0.00 0.00 H+0 HETATM 267 H UNK 0 10.216 1.595 1.571 0.00 0.00 H+0 HETATM 268 H UNK 0 10.938 1.066 -0.807 0.00 0.00 H+0 HETATM 269 H UNK 0 10.675 -0.375 0.222 0.00 0.00 H+0 HETATM 270 H UNK 0 9.377 0.108 -0.920 0.00 0.00 H+0 HETATM 271 H UNK 0 9.708 3.564 0.536 0.00 0.00 H+0 HETATM 272 H UNK 0 9.828 2.647 -0.968 0.00 0.00 H+0 HETATM 273 H UNK 0 8.240 2.903 -0.270 0.00 0.00 H+0 CONECT 1 2 131 132 133 CONECT 2 1 3 134 135 CONECT 3 2 4 5 26 CONECT 4 3 136 137 138 CONECT 5 3 6 139 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 10 140 CONECT 9 8 141 142 143 CONECT 10 8 11 144 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 16 145 CONECT 14 13 15 146 147 CONECT 15 14 148 CONECT 16 13 17 149 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 21 22 CONECT 20 19 150 151 152 CONECT 21 19 153 154 155 CONECT 22 19 23 156 CONECT 23 22 24 25 CONECT 24 23 157 158 159 CONECT 25 23 CONECT 26 3 27 28 CONECT 27 26 CONECT 28 26 29 160 CONECT 29 28 30 31 33 CONECT 30 29 161 162 163 CONECT 31 29 32 164 165 CONECT 32 31 166 167 168 CONECT 33 29 34 35 CONECT 34 33 CONECT 35 33 36 169 CONECT 36 35 37 42 170 CONECT 37 36 38 171 172 CONECT 38 37 39 173 174 CONECT 39 38 40 41 CONECT 40 39 175 176 CONECT 41 39 CONECT 42 36 43 44 CONECT 43 42 CONECT 44 42 45 177 CONECT 45 44 46 47 48 CONECT 46 45 178 179 180 CONECT 47 45 181 182 183 CONECT 48 45 49 50 CONECT 49 48 CONECT 50 48 51 184 CONECT 51 50 52 128 185 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 186 CONECT 55 54 56 57 58 CONECT 56 55 187 188 189 CONECT 57 55 190 191 192 CONECT 58 55 59 60 CONECT 59 58 CONECT 60 58 61 193 CONECT 61 60 62 194 195 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 196 CONECT 65 64 66 70 197 CONECT 66 65 67 198 199 CONECT 67 66 68 69 200 CONECT 68 67 201 202 203 CONECT 69 67 204 205 206 CONECT 70 65 71 72 CONECT 71 70 CONECT 72 70 73 207 CONECT 73 72 74 75 76 CONECT 74 73 208 209 210 CONECT 75 73 211 212 213 CONECT 76 73 77 78 CONECT 77 76 CONECT 78 76 79 82 CONECT 79 78 80 214 215 CONECT 80 79 81 216 217 CONECT 81 80 82 218 219 CONECT 82 81 83 78 220 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 86 221 CONECT 86 85 87 91 222 CONECT 87 86 88 223 224 CONECT 88 87 89 90 225 CONECT 89 88 226 227 228 CONECT 90 88 229 230 231 CONECT 91 86 92 93 CONECT 92 91 CONECT 93 91 94 232 CONECT 94 93 95 96 97 CONECT 95 94 233 234 235 CONECT 96 94 236 237 238 CONECT 97 94 98 99 CONECT 98 97 CONECT 99 97 100 239 CONECT 100 99 101 102 103 CONECT 101 100 240 241 242 CONECT 102 100 243 244 245 CONECT 103 100 104 105 CONECT 104 103 CONECT 105 103 106 246 CONECT 106 105 107 112 247 CONECT 107 106 108 248 249 CONECT 108 107 109 250 251 CONECT 109 108 110 111 CONECT 110 109 252 253 CONECT 111 109 CONECT 112 106 113 114 CONECT 113 112 CONECT 114 112 115 254 CONECT 115 114 116 118 255 CONECT 116 115 117 256 257 CONECT 117 116 258 CONECT 118 115 119 259 260 CONECT 119 118 120 127 CONECT 120 119 121 261 CONECT 121 120 122 262 CONECT 122 121 123 127 CONECT 123 122 124 263 CONECT 124 123 125 264 CONECT 125 124 126 265 CONECT 126 125 127 266 CONECT 127 126 119 122 CONECT 128 51 129 130 267 CONECT 129 128 268 269 270 CONECT 130 128 271 272 273 CONECT 131 1 CONECT 132 1 CONECT 133 1 CONECT 134 2 CONECT 135 2 CONECT 136 4 CONECT 137 4 CONECT 138 4 CONECT 139 5 CONECT 140 8 CONECT 141 9 CONECT 142 9 CONECT 143 9 CONECT 144 10 CONECT 145 13 CONECT 146 14 CONECT 147 14 CONECT 148 15 CONECT 149 16 CONECT 150 20 CONECT 151 20 CONECT 152 20 CONECT 153 21 CONECT 154 21 CONECT 155 21 CONECT 156 22 CONECT 157 24 CONECT 158 24 CONECT 159 24 CONECT 160 28 CONECT 161 30 CONECT 162 30 CONECT 163 30 CONECT 164 31 CONECT 165 31 CONECT 166 32 CONECT 167 32 CONECT 168 32 CONECT 169 35 CONECT 170 36 CONECT 171 37 CONECT 172 37 CONECT 173 38 CONECT 174 38 CONECT 175 40 CONECT 176 40 CONECT 177 44 CONECT 178 46 CONECT 179 46 CONECT 180 46 CONECT 181 47 CONECT 182 47 CONECT 183 47 CONECT 184 50 CONECT 185 51 CONECT 186 54 CONECT 187 56 CONECT 188 56 CONECT 189 56 CONECT 190 57 CONECT 191 57 CONECT 192 57 CONECT 193 60 CONECT 194 61 CONECT 195 61 CONECT 196 64 CONECT 197 65 CONECT 198 66 CONECT 199 66 CONECT 200 67 CONECT 201 68 CONECT 202 68 CONECT 203 68 CONECT 204 69 CONECT 205 69 CONECT 206 69 CONECT 207 72 CONECT 208 74 CONECT 209 74 CONECT 210 74 CONECT 211 75 CONECT 212 75 CONECT 213 75 CONECT 214 79 CONECT 215 79 CONECT 216 80 CONECT 217 80 CONECT 218 81 CONECT 219 81 CONECT 220 82 CONECT 221 85 CONECT 222 86 CONECT 223 87 CONECT 224 87 CONECT 225 88 CONECT 226 89 CONECT 227 89 CONECT 228 89 CONECT 229 90 CONECT 230 90 CONECT 231 90 CONECT 232 93 CONECT 233 95 CONECT 234 95 CONECT 235 95 CONECT 236 96 CONECT 237 96 CONECT 238 96 CONECT 239 99 CONECT 240 101 CONECT 241 101 CONECT 242 101 CONECT 243 102 CONECT 244 102 CONECT 245 102 CONECT 246 105 CONECT 247 106 CONECT 248 107 CONECT 249 107 CONECT 250 108 CONECT 251 108 CONECT 252 110 CONECT 253 110 CONECT 254 114 CONECT 255 115 CONECT 256 116 CONECT 257 116 CONECT 258 117 CONECT 259 118 CONECT 260 118 CONECT 261 120 CONECT 262 121 CONECT 263 123 CONECT 264 124 CONECT 265 125 CONECT 266 126 CONECT 267 128 CONECT 268 129 CONECT 269 129 CONECT 270 129 CONECT 271 130 CONECT 272 130 CONECT 273 130 MASTER 0 0 0 0 0 0 0 0 273 0 550 0 END SMILES for NP0023666 (Trichorzin PA V)[H]OC([H])([H])[C@]([H])(N([H])C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@](C(=O)N([H])[C@@](C(=O)N([H])[C@@]([H])(C(=O)N([H])C(C(=O)N([H])[C@@]([H])(C(=O)N([H])C(C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])C(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])O[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C([H])([H])C(=O)N([H])[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])(C([H])([H])[H])C([H])([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])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0023666 (Trichorzin PA V)InChI=1S/C87H143N21O22/c1-25-86(23,107-78(129)87(24,26-2)105-64(115)48(9)92-66(117)58(44-110)98-73(124)81(13,14)100-49(10)111)77(128)97-55(34-36-61(89)113)67(118)101-82(15,16)75(126)99-63(47(7)8)71(122)104-80(11,12)72(123)91-42-62(114)94-56(38-45(3)4)68(119)103-85(21,22)79(130)108-37-29-32-59(108)70(121)95-57(39-46(5)6)69(120)102-84(19,20)76(127)106-83(17,18)74(125)96-54(33-35-60(88)112)65(116)93-51(43-109)40-50-41-90-53-31-28-27-30-52(50)53/h27-28,30-31,41,45-48,51,54-59,63,90,109-110H,25-26,29,32-40,42-44H2,1-24H3,(H2,88,112)(H2,89,113)(H,91,123)(H,92,117)(H,93,116)(H,94,114)(H,95,121)(H,96,125)(H,97,128)(H,98,124)(H,99,126)(H,100,111)(H,101,118)(H,102,120)(H,103,119)(H,104,122)(H,105,115)(H,106,127)(H,107,129)/t48-,51-,54+,55-,56-,57+,58+,59-,63-,86+,87-/m1/s1 3D Structure for NP0023666 (Trichorzin PA V) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C87H143N21O22 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1835.2260 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1834.07166 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-(2-{2-[(2S)-2-{[(2R)-1-{2-[(2R)-2-{2-[2-(2-{2-[(2R)-4-carbamoyl-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]propanamido]-2-methylbutanamido]-2-methylbutanamido]butanamido]-2-methylpropanamido}-3-methylbutanamido)-2-methylpropanamido]acetamido}-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanamido)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-(2-{2-[(2S)-2-{[(2R)-1-{2-[(2R)-2-{2-[2-(2-{2-[(2R)-4-carbamoyl-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]propanamido]-2-methylbutanamido]-2-methylbutanamido]butanamido]-2-methylpropanamido}-3-methylbutanamido)-2-methylpropanamido]acetamido}-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanamido)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)(NC(=O)C(C)NC(=O)C(CO)NC(=O)C(C)(C)NC(C)=O)C(=O)NC(C)(CC)C(=O)NC(CCC(N)=O)C(=O)NC(C)(C)C(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(N)=O)C(=O)NC(CO)CC1=CNC2=C1C=CC=C2 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C87H143N21O22/c1-25-86(23,107-78(129)87(24,26-2)105-64(115)48(9)92-66(117)58(44-110)98-73(124)81(13,14)100-49(10)111)77(128)97-55(34-36-61(89)113)67(118)101-82(15,16)75(126)99-63(47(7)8)71(122)104-80(11,12)72(123)91-42-62(114)94-56(38-45(3)4)68(119)103-85(21,22)79(130)108-37-29-32-59(108)70(121)95-57(39-46(5)6)69(120)102-84(19,20)76(127)106-83(17,18)74(125)96-54(33-35-60(88)112)65(116)93-51(43-109)40-50-41-90-53-31-28-27-30-52(50)53/h27-28,30-31,41,45-48,51,54-59,63,90,109-110H,25-26,29,32-40,42-44H2,1-24H3,(H2,88,112)(H2,89,113)(H,91,123)(H,92,117)(H,93,116)(H,94,114)(H,95,121)(H,96,125)(H,97,128)(H,98,124)(H,99,126)(H,100,111)(H,101,118)(H,102,120)(H,103,119)(H,104,122)(H,105,115)(H,106,127)(H,107,129) | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YFOYNNCDKRBTEQ-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 | |||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | ||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polypeptides | ||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polypeptides | ||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA014789 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444295 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587217 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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