Showing NP-Card for Trichorzin HA-1 (NP0023017)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:08:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:40:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023017 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trichorzin HA-1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trichorzin HA-1 is found in Trichoderma harzianum. Based on a literature review very few articles have been published on 2-({2-[(2-{[2-({2-[(2-amino-1-hydroxy-2-methylpropylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxypropylidene]amino}-1-hydroxy-2-methylpropylidene)amino]-1-hydroxy-2-methylpropylidene}amino)-N-(1-{[1-({1-[({[1-({1-[2-({1-[(1-{[1-({1-[(1-hydroxy-4-methylpentan-2-yl)-C-hydroxycarbonimidoyl]-3-(C-hydroxycarbonimidoyl)propyl}-C-hydroxycarbonimidoyl)-1-methylethyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}-1-methylethyl)pentanediimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023017 (Trichorzin HA-1)
Mrv1652307042108133D
253253 0 0 0 0 999 V2000
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M END
3D MOL for NP0023017 (Trichorzin HA-1)
RDKit 3D
253253 0 0 0 0 0 0 0 0999 V2000
9.2899 -3.9688 -2.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0585 4.7802 9.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3709 5.4639 9.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5528 4.1372 10.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8372 1.5227 8.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5310 1.6538 9.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.7763 0.7447 6.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2356 0.9766 4.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9035 0.3621 1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.9016 -1.2085 4.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3358 -2.1670 2.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5207 -0.7645 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
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117252 1 0
117253 1 0
M END
3D SDF for NP0023017 (Trichorzin HA-1)
Mrv1652307042108133D
253253 0 0 0 0 999 V2000
9.2899 -3.9688 -2.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2845 -3.4185 -1.0610 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7499 -3.4382 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5296 -4.2618 -0.1083 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0903 -4.4869 -0.3392 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2605 -3.2033 -0.2966 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7744 -2.2469 -1.1546 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5246 -5.4822 0.5594 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3582 -6.1763 0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8324 -5.7332 -0.8725 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5636 -7.1973 0.8703 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8708 -8.2094 1.8534 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3296 -8.0139 3.2180 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6841 -7.5355 3.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0575 -6.7517 4.5246 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6129 -7.7722 2.5385 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1300 -6.7607 0.9918 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1343 -6.8730 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3571 -7.3664 -1.0764 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7155 -6.4309 0.2960 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1430 -7.7238 0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5113 -5.6867 1.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6621 6.1843 -3.9488 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0090 5.1228 -3.3725 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5575 7.4582 -3.2347 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9879 8.0447 -3.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2096 8.4863 -4.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0653 7.3523 -1.9778 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2675 6.5370 -0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2083 5.7349 -0.9059 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.4771 3.8298 7.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6908 4.1354 6.3512 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7289 3.5068 8.3180 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9830 4.5377 9.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5630 2.1629 8.9563 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8505 3.4977 7.3558 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7859 2.5711 6.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7663 1.7741 6.2675 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7166 2.3565 5.1780 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0674 3.6210 4.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0012 1.7695 5.7303 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1713 1.3860 4.2488 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7090 0.9483 3.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7948 1.3580 2.5855 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9275 -0.0586 2.2484 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7103 -1.3248 3.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5340 -0.3990 1.0018 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.6768 0.1479 -0.2273 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3122 1.2743 0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5384 4.7480 -3.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6238 4.6701 -5.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3653 5.1090 -7.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0462 7.0042 -5.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9112 9.0648 -2.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3704 8.0889 -4.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6110 7.4397 -2.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4389 8.7651 -4.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4605 9.3754 -3.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1179 7.9963 -4.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9332 8.0081 -1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6152 6.6918 0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7094 5.1822 1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2135 2.3200 3.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8750 3.4776 2.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4307 2.4913 1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1542 4.2057 3.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6552 3.4041 2.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3968 2.5263 3.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8682 5.5701 4.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6611 3.2072 7.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2999 6.2638 6.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7342 5.5834 8.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8199 4.7101 7.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5057 6.4023 7.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1608 6.1210 3.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0463 6.6628 5.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0910 3.6349 8.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0585 4.7802 9.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3709 5.4639 9.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5528 4.1372 10.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8372 1.5227 8.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5310 1.6538 9.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0884 2.3377 9.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6055 4.1409 7.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5075 4.4747 4.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8486 3.4716 3.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1441 3.8885 4.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4267 2.3690 6.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6925 1.6801 4.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7763 0.7447 6.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2356 0.9766 4.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9035 0.3621 1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6402 -1.6485 2.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9016 -1.2085 4.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3358 -2.1670 2.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5207 -0.7645 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3490 0.0635 -1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8996 -1.6668 -1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7165 -0.1199 -2.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4455 -2.6395 -5.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6827 -2.7031 -5.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3891 -1.8723 -6.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8629 0.0989 -7.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2201 1.2311 -5.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3831 -0.1184 -6.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8959 0.1920 -6.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5700 -1.0408 -4.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3497 8.7150 0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7672 7.1830 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8339 8.8518 0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3576 8.6445 2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8396 8.0711 3.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8892 9.6027 2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1353 8.4053 1.7520 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
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
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14 16 2 0 0 0 0
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102104 1 0 0 0 0
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105106 2 0 0 0 0
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108109 1 0 0 0 0
109110 2 0 0 0 0
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111112 1 0 0 0 0
111113 1 0 0 0 0
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71115 1 0 0 0 0
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115117 1 0 0 0 0
44 40 1 0 0 0 0
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1120 1 0 0 0 0
2121 1 6 0 0 0
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3123 1 0 0 0 0
3124 1 0 0 0 0
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4126 1 0 0 0 0
5127 1 6 0 0 0
6128 1 0 0 0 0
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7130 1 0 0 0 0
8131 1 0 0 0 0
11132 1 6 0 0 0
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29153 1 0 0 0 0
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35159 1 0 0 0 0
35160 1 0 0 0 0
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36162 1 0 0 0 0
36163 1 0 0 0 0
37164 1 0 0 0 0
40165 1 1 0 0 0
41166 1 0 0 0 0
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48172 1 0 0 0 0
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50178 1 0 0 0 0
53179 1 6 0 0 0
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61190 1 0 0 0 0
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112239 1 0 0 0 0
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113242 1 0 0 0 0
113243 1 0 0 0 0
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114245 1 0 0 0 0
114246 1 0 0 0 0
115247 1 6 0 0 0
116248 1 0 0 0 0
116249 1 0 0 0 0
116250 1 0 0 0 0
117251 1 0 0 0 0
117252 1 0 0 0 0
117253 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023017
> <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])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])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])[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/C77H136N20O20/c1-39(2)33-44(38-98)84-56(104)45(28-30-50(78)99)87-64(112)73(16,17)96-68(116)76(22,23)92-59(107)48(35-41(5)6)86-60(108)49-27-26-32-97(49)69(117)77(24,25)93-58(106)47(34-40(3)4)85-53(102)37-82-63(111)71(12,13)94-61(109)54(42(7)8)89-66(114)72(14,15)91-57(105)46(29-31-51(79)100)88-65(113)74(18,19)95-67(115)75(20,21)90-55(103)43(9)83-52(101)36-81-62(110)70(10,11)80/h39-49,54,98H,26-38,80H2,1-25H3,(H2,78,99)(H2,79,100)(H,81,110)(H,82,111)(H,83,101)(H,84,104)(H,85,102)(H,86,108)(H,87,112)(H,88,113)(H,89,114)(H,90,103)(H,91,105)(H,92,107)(H,93,106)(H,94,109)(H,95,115)(H,96,116)/t43-,44+,45+,46-,47-,48+,49-,54-/m0/s1
> <INCHI_KEY>
OLKCXKIGOWTOKC-UHFFFAOYSA-N
> <FORMULA>
C77H136N20O20
> <MOLECULAR_WEIGHT>
1662.055
> <EXACT_MASS>
1661.023976859
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
253
> <JCHEM_AVERAGE_POLARIZABILITY>
178.19765738768888
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{2-[2-(2-{[(2S)-1-{2-[(2S)-2-(2-{2-[(2S)-2-{2-[2-(2-{2-[(2S)-2-[2-(2-amino-2-methylpropanamido)acetamido]propanamido]-2-methylpropanamido}-2-methylpropanamido)-4-carbamoylbutanamido]-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-4-methylpentan-2-yl]pentanediamide
> <JCHEM_LOGP>
-5.092905573333329
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.830048299578433
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.437577583080941
> <JCHEM_PKA_STRONGEST_BASIC>
8.34178728313597
> <JCHEM_POLAR_SURFACE_AREA>
618.3399999999998
> <JCHEM_REFRACTIVITY>
426.33500000000015
> <JCHEM_ROTATABLE_BOND_COUNT>
47
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[2-(2-{[(2S)-1-{2-[(2S)-2-(2-{2-[(2S)-2-{2-[2-(2-{2-[(2S)-2-[2-(2-amino-2-methylpropanamido)acetamido]propanamido]-2-methylpropanamido}-2-methylpropanamido)-4-carbamoylbutanamido]-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-4-methylpentan-2-yl]pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023017 (Trichorzin HA-1)
RDKit 3D
253253 0 0 0 0 0 0 0 0999 V2000
9.2899 -3.9688 -2.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2845 -3.4185 -1.0610 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7499 -3.4382 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5296 -4.2618 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0903 -4.4869 -0.3392 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2605 -3.2033 -0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7744 -2.2469 -1.1546 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5246 -5.4822 0.5594 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3582 -6.1763 0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8324 -5.7332 -0.8725 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5636 -7.1973 0.8703 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8708 -8.2094 1.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3296 -8.0139 3.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6841 -7.5355 3.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0575 -6.7517 4.5246 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6129 -7.7722 2.5385 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1300 -6.7607 0.9918 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1343 -6.8730 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3571 -7.3664 -1.0764 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7155 -6.4309 0.2960 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1430 -7.7238 0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5113 -5.6867 1.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1373 -5.7746 -0.8542 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1531 -5.2527 -0.8059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8198 -5.3643 0.2843 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8788 -4.5457 -1.9208 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1864 -5.6349 -2.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9585 -3.5611 -2.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1399 -4.1135 -1.4487 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1460 -3.3649 -2.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9905 -2.9021 -3.2414 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4192 -3.0769 -1.4036 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7275 -3.8030 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8723 -5.2754 -0.2135 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0070 -5.7312 -1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2316 -5.8106 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9531 -1.7492 -1.4145 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0708 -1.3333 -2.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6265 -2.1456 -2.9495 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5932 0.0490 -2.1003 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0966 0.0493 -2.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4548 1.4178 -2.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4838 1.5006 -3.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2937 0.8329 -3.3032 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0177 0.8901 -3.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1222 0.1995 -3.2255 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4876 1.5507 -5.0669 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0087 2.9491 -5.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8438 0.7125 -6.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0311 1.6478 -4.9799 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3708 2.6552 -4.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0078 3.5444 -3.6745 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8960 2.6333 -4.1326 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5198 2.4482 -2.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0889 1.2427 -2.0007 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6599 -0.0110 -2.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4786 1.0996 -0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2543 3.9119 -4.4910 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3066 3.8572 -5.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1292 2.7092 -6.1149 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5133 4.9292 -6.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3647 6.1566 -5.3539 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6621 6.1843 -3.9488 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0090 5.1228 -3.3725 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0023017 (Trichorzin HA-1)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 9.290 -3.969 -2.483 0.00 0.00 C+0 HETATM 2 C UNK 0 9.284 -3.418 -1.061 0.00 0.00 C+0 HETATM 3 C UNK 0 10.750 -3.438 -0.600 0.00 0.00 C+0 HETATM 4 C UNK 0 8.530 -4.262 -0.108 0.00 0.00 C+0 HETATM 5 C UNK 0 7.090 -4.487 -0.339 0.00 0.00 C+0 HETATM 6 C UNK 0 6.261 -3.203 -0.297 0.00 0.00 C+0 HETATM 7 O UNK 0 6.774 -2.247 -1.155 0.00 0.00 O+0 HETATM 8 N UNK 0 6.525 -5.482 0.559 0.00 0.00 N+0 HETATM 9 C UNK 0 5.358 -6.176 0.288 0.00 0.00 C+0 HETATM 10 O UNK 0 4.832 -5.733 -0.873 0.00 0.00 O+0 HETATM 11 C UNK 0 4.564 -7.197 0.870 0.00 0.00 C+0 HETATM 12 C UNK 0 4.871 -8.209 1.853 0.00 0.00 C+0 HETATM 13 C UNK 0 5.330 -8.014 3.218 0.00 0.00 C+0 HETATM 14 C UNK 0 6.684 -7.535 3.376 0.00 0.00 C+0 HETATM 15 N UNK 0 7.058 -6.752 4.525 0.00 0.00 N+0 HETATM 16 O UNK 0 7.613 -7.772 2.539 0.00 0.00 O+0 HETATM 17 N UNK 0 3.130 -6.761 0.992 0.00 0.00 N+0 HETATM 18 C UNK 0 2.134 -6.873 0.060 0.00 0.00 C+0 HETATM 19 O UNK 0 2.357 -7.366 -1.076 0.00 0.00 O+0 HETATM 20 C UNK 0 0.716 -6.431 0.296 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.143 -7.724 0.445 0.00 0.00 C+0 HETATM 22 C UNK 0 0.511 -5.687 1.574 0.00 0.00 C+0 HETATM 23 N UNK 0 0.137 -5.775 -0.854 0.00 0.00 N+0 HETATM 24 C UNK 0 -1.153 -5.253 -0.806 0.00 0.00 C+0 HETATM 25 O UNK 0 -1.820 -5.364 0.284 0.00 0.00 O+0 HETATM 26 C UNK 0 -1.879 -4.546 -1.921 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.186 -5.635 -2.981 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.959 -3.561 -2.528 0.00 0.00 C+0 HETATM 29 N UNK 0 -3.140 -4.114 -1.449 0.00 0.00 N+0 HETATM 30 C UNK 0 -4.146 -3.365 -2.065 0.00 0.00 C+0 HETATM 31 O UNK 0 -3.990 -2.902 -3.241 0.00 0.00 O+0 HETATM 32 C UNK 0 -5.419 -3.077 -1.404 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.728 -3.803 -0.143 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.872 -5.275 -0.214 0.00 0.00 C+0 HETATM 35 C UNK 0 -7.007 -5.731 -1.126 0.00 0.00 C+0 HETATM 36 C UNK 0 -6.232 -5.811 1.185 0.00 0.00 C+0 HETATM 37 N UNK 0 -5.953 -1.749 -1.415 0.00 0.00 N+0 HETATM 38 C UNK 0 -7.071 -1.333 -2.188 0.00 0.00 C+0 HETATM 39 O UNK 0 -7.627 -2.146 -2.950 0.00 0.00 O+0 HETATM 40 C UNK 0 -7.593 0.049 -2.100 0.00 0.00 C+0 HETATM 41 C UNK 0 -9.097 0.049 -2.039 0.00 0.00 C+0 HETATM 42 C UNK 0 -9.455 1.418 -2.576 0.00 0.00 C+0 HETATM 43 C UNK 0 -8.484 1.501 -3.750 0.00 0.00 C+0 HETATM 44 N UNK 0 -7.294 0.833 -3.303 0.00 0.00 N+0 HETATM 45 C UNK 0 -6.018 0.890 -3.886 0.00 0.00 C+0 HETATM 46 O UNK 0 -5.122 0.200 -3.225 0.00 0.00 O+0 HETATM 47 C UNK 0 -5.488 1.551 -5.067 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.009 2.949 -5.252 0.00 0.00 C+0 HETATM 49 C UNK 0 -5.844 0.713 -6.289 0.00 0.00 C+0 HETATM 50 N UNK 0 -4.031 1.648 -4.980 0.00 0.00 N+0 HETATM 51 C UNK 0 -3.371 2.655 -4.234 0.00 0.00 C+0 HETATM 52 O UNK 0 -4.008 3.544 -3.675 0.00 0.00 O+0 HETATM 53 C UNK 0 -1.896 2.633 -4.133 0.00 0.00 C+0 HETATM 54 C UNK 0 -1.520 2.448 -2.641 0.00 0.00 C+0 HETATM 55 C UNK 0 -2.089 1.243 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HETATM 75 C UNK 0 -1.005 4.127 3.264 0.00 0.00 C+0 HETATM 76 C UNK 0 -1.966 3.013 2.813 0.00 0.00 C+0 HETATM 77 C UNK 0 0.353 3.553 3.275 0.00 0.00 C+0 HETATM 78 N UNK 0 -1.484 4.578 4.558 0.00 0.00 N+0 HETATM 79 C UNK 0 -1.473 3.790 5.712 0.00 0.00 C+0 HETATM 80 O UNK 0 -1.022 2.592 5.554 0.00 0.00 O+0 HETATM 81 C UNK 0 -1.890 4.154 7.064 0.00 0.00 C+0 HETATM 82 C UNK 0 -2.747 5.275 7.301 0.00 0.00 C+0 HETATM 83 C UNK 0 -4.163 5.326 6.865 0.00 0.00 C+0 HETATM 84 C UNK 0 -4.554 5.122 5.497 0.00 0.00 C+0 HETATM 85 N UNK 0 -5.305 6.038 4.713 0.00 0.00 N+0 HETATM 86 O UNK 0 -4.247 4.046 4.868 0.00 0.00 O+0 HETATM 87 N UNK 0 -0.831 3.838 8.035 0.00 0.00 N+0 HETATM 88 C UNK 0 0.477 3.830 7.584 0.00 0.00 C+0 HETATM 89 O UNK 0 0.691 4.135 6.351 0.00 0.00 O+0 HETATM 90 C UNK 0 1.729 3.507 8.318 0.00 0.00 C+0 HETATM 91 C UNK 0 1.983 4.538 9.355 0.00 0.00 C+0 HETATM 92 C UNK 0 1.563 2.163 8.956 0.00 0.00 C+0 HETATM 93 N UNK 0 2.850 3.498 7.356 0.00 0.00 N+0 HETATM 94 C UNK 0 2.786 2.571 6.301 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HETATM 114 N UNK 0 1.217 -0.230 -5.088 0.00 0.00 N+0 HETATM 115 C UNK 0 -0.173 8.015 0.941 0.00 0.00 C+0 HETATM 116 C UNK 0 1.264 8.164 1.285 0.00 0.00 C+0 HETATM 117 C UNK 0 -1.064 8.484 2.025 0.00 0.00 C+0 HETATM 118 H UNK 0 9.884 -3.251 -3.082 0.00 0.00 H+0 HETATM 119 H UNK 0 9.836 -4.936 -2.472 0.00 0.00 H+0 HETATM 120 H UNK 0 8.286 -4.072 -2.892 0.00 0.00 H+0 HETATM 121 H UNK 0 9.025 -2.359 -1.117 0.00 0.00 H+0 HETATM 122 H UNK 0 11.366 -2.716 -1.209 0.00 0.00 H+0 HETATM 123 H UNK 0 11.207 -4.441 -0.720 0.00 0.00 H+0 HETATM 124 H UNK 0 10.830 -3.134 0.466 0.00 0.00 H+0 HETATM 125 H UNK 0 9.060 -5.263 -0.033 0.00 0.00 H+0 HETATM 126 H UNK 0 8.644 -3.827 0.933 0.00 0.00 H+0 HETATM 127 H UNK 0 6.913 -4.848 -1.398 0.00 0.00 H+0 HETATM 128 H UNK 0 5.256 -3.472 -0.709 0.00 0.00 H+0 HETATM 129 H UNK 0 6.062 -2.843 0.719 0.00 0.00 H+0 HETATM 130 H UNK 0 6.235 -1.466 -1.306 0.00 0.00 H+0 HETATM 131 H UNK 0 7.061 -5.601 1.427 0.00 0.00 H+0 HETATM 132 H UNK 0 4.377 -7.912 -0.108 0.00 0.00 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0.00 H+0 HETATM 152 H UNK 0 -0.524 -2.901 -1.746 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.340 -4.360 -0.417 0.00 0.00 H+0 HETATM 154 H UNK 0 -6.214 -3.617 -2.145 0.00 0.00 H+0 HETATM 155 H UNK 0 -6.706 -3.387 0.237 0.00 0.00 H+0 HETATM 156 H UNK 0 -5.020 -3.572 0.690 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.966 -5.835 -0.492 0.00 0.00 H+0 HETATM 158 H UNK 0 -6.856 -5.507 -2.183 0.00 0.00 H+0 HETATM 159 H UNK 0 -7.959 -5.439 -0.688 0.00 0.00 H+0 HETATM 160 H UNK 0 -6.967 -6.864 -1.080 0.00 0.00 H+0 HETATM 161 H UNK 0 -6.301 -6.911 1.093 0.00 0.00 H+0 HETATM 162 H UNK 0 -5.467 -5.560 1.926 0.00 0.00 H+0 HETATM 163 H UNK 0 -7.240 -5.447 1.456 0.00 0.00 H+0 HETATM 164 H UNK 0 -5.454 -1.049 -0.781 0.00 0.00 H+0 HETATM 165 H UNK 0 -7.213 0.632 -1.264 0.00 0.00 H+0 HETATM 166 H UNK 0 -9.558 -0.698 -2.739 0.00 0.00 H+0 HETATM 167 H UNK 0 -9.473 -0.105 -1.005 0.00 0.00 H+0 HETATM 168 H UNK 0 -9.194 2.158 -1.787 0.00 0.00 H+0 HETATM 169 H UNK 0 -10.502 1.477 -2.914 0.00 0.00 H+0 HETATM 170 H UNK 0 -8.370 2.536 -4.048 0.00 0.00 H+0 HETATM 171 H UNK 0 -8.989 0.941 -4.587 0.00 0.00 H+0 HETATM 172 H UNK 0 -5.204 3.543 -5.746 0.00 0.00 H+0 HETATM 173 H UNK 0 -6.954 2.987 -5.846 0.00 0.00 H+0 HETATM 174 H UNK 0 -6.211 3.458 -4.297 0.00 0.00 H+0 HETATM 175 H UNK 0 -6.936 0.796 -6.495 0.00 0.00 H+0 HETATM 176 H UNK 0 -5.609 -0.348 -6.180 0.00 0.00 H+0 HETATM 177 H UNK 0 -5.331 1.116 -7.208 0.00 0.00 H+0 HETATM 178 H UNK 0 -3.477 0.943 -5.483 0.00 0.00 H+0 HETATM 179 H UNK 0 -1.480 1.834 -4.713 0.00 0.00 H+0 HETATM 180 H UNK 0 -0.392 2.409 -2.684 0.00 0.00 H+0 HETATM 181 H UNK 0 -1.851 3.378 -2.143 0.00 0.00 H+0 HETATM 182 H UNK 0 -3.193 1.268 -1.919 0.00 0.00 H+0 HETATM 183 H UNK 0 -2.380 -0.152 -3.547 0.00 0.00 H+0 HETATM 184 H UNK 0 -1.716 -0.883 -1.999 0.00 0.00 H+0 HETATM 185 H UNK 0 -0.618 0.089 -2.999 0.00 0.00 H+0 HETATM 186 H UNK 0 -1.040 0.128 -0.415 0.00 0.00 H+0 HETATM 187 H UNK 0 -0.716 1.878 -0.419 0.00 0.00 H+0 HETATM 188 H UNK 0 -2.312 1.274 0.110 0.00 0.00 H+0 HETATM 189 H UNK 0 -1.538 4.748 -3.974 0.00 0.00 H+0 HETATM 190 H UNK 0 1.624 4.670 -5.978 0.00 0.00 H+0 HETATM 191 H UNK 0 0.365 5.109 -7.162 0.00 0.00 H+0 HETATM 192 H UNK 0 0.046 7.004 -5.827 0.00 0.00 H+0 HETATM 193 H UNK 0 1.911 9.065 -2.696 0.00 0.00 H+0 HETATM 194 H UNK 0 2.370 8.089 -4.127 0.00 0.00 H+0 HETATM 195 H UNK 0 2.611 7.440 -2.445 0.00 0.00 H+0 HETATM 196 H UNK 0 0.439 8.765 -4.918 0.00 0.00 H+0 HETATM 197 H UNK 0 -0.461 9.375 -3.466 0.00 0.00 H+0 HETATM 198 H UNK 0 -1.118 7.996 -4.492 0.00 0.00 H+0 HETATM 199 H UNK 0 -0.933 8.008 -1.847 0.00 0.00 H+0 HETATM 200 H UNK 0 -1.615 6.692 0.164 0.00 0.00 H+0 HETATM 201 H UNK 0 0.709 5.182 1.253 0.00 0.00 H+0 HETATM 202 H UNK 0 -2.213 2.320 3.609 0.00 0.00 H+0 HETATM 203 H UNK 0 -2.875 3.478 2.349 0.00 0.00 H+0 HETATM 204 H UNK 0 -1.431 2.491 1.988 0.00 0.00 H+0 HETATM 205 H UNK 0 1.154 4.206 3.670 0.00 0.00 H+0 HETATM 206 H UNK 0 0.655 3.404 2.199 0.00 0.00 H+0 HETATM 207 H UNK 0 0.397 2.526 3.696 0.00 0.00 H+0 HETATM 208 H UNK 0 -1.868 5.570 4.658 0.00 0.00 H+0 HETATM 209 H UNK 0 -2.661 3.207 7.315 0.00 0.00 H+0 HETATM 210 H UNK 0 -2.300 6.264 6.874 0.00 0.00 H+0 HETATM 211 H UNK 0 -2.734 5.583 8.429 0.00 0.00 H+0 HETATM 212 H UNK 0 -4.820 4.710 7.576 0.00 0.00 H+0 HETATM 213 H UNK 0 -4.506 6.402 7.123 0.00 0.00 H+0 HETATM 214 H UNK 0 -5.161 6.121 3.671 0.00 0.00 H+0 HETATM 215 H UNK 0 -6.046 6.663 5.096 0.00 0.00 H+0 HETATM 216 H UNK 0 -1.091 3.635 8.988 0.00 0.00 H+0 HETATM 217 H UNK 0 3.059 4.780 9.501 0.00 0.00 H+0 HETATM 218 H UNK 0 1.371 5.464 9.172 0.00 0.00 H+0 HETATM 219 H UNK 0 1.553 4.137 10.323 0.00 0.00 H+0 HETATM 220 H UNK 0 0.837 1.523 8.386 0.00 0.00 H+0 HETATM 221 H UNK 0 2.531 1.654 9.149 0.00 0.00 H+0 HETATM 222 H UNK 0 1.088 2.338 9.944 0.00 0.00 H+0 HETATM 223 H UNK 0 3.606 4.141 7.488 0.00 0.00 H+0 HETATM 224 H UNK 0 3.507 4.475 4.872 0.00 0.00 H+0 HETATM 225 H UNK 0 3.849 3.472 3.363 0.00 0.00 H+0 HETATM 226 H UNK 0 5.144 3.889 4.501 0.00 0.00 H+0 HETATM 227 H UNK 0 5.427 2.369 6.543 0.00 0.00 H+0 HETATM 228 H UNK 0 5.692 1.680 4.846 0.00 0.00 H+0 HETATM 229 H UNK 0 4.776 0.745 6.079 0.00 0.00 H+0 HETATM 230 H UNK 0 2.236 0.977 4.567 0.00 0.00 H+0 HETATM 231 H UNK 0 1.904 0.362 1.994 0.00 0.00 H+0 HETATM 232 H UNK 0 1.640 -1.649 2.933 0.00 0.00 H+0 HETATM 233 H UNK 0 2.902 -1.208 4.113 0.00 0.00 H+0 HETATM 234 H UNK 0 3.336 -2.167 2.695 0.00 0.00 H+0 HETATM 235 H UNK 0 4.521 -0.765 0.963 0.00 0.00 H+0 HETATM 236 H UNK 0 4.349 0.064 -1.634 0.00 0.00 H+0 HETATM 237 H UNK 0 3.900 -1.667 -1.514 0.00 0.00 H+0 HETATM 238 H UNK 0 1.716 -0.120 -2.635 0.00 0.00 H+0 HETATM 239 H UNK 0 3.446 -2.640 -5.792 0.00 0.00 H+0 HETATM 240 H UNK 0 1.683 -2.703 -5.567 0.00 0.00 H+0 HETATM 241 H UNK 0 2.389 -1.872 -6.995 0.00 0.00 H+0 HETATM 242 H UNK 0 2.863 0.099 -7.156 0.00 0.00 H+0 HETATM 243 H UNK 0 3.220 1.231 -5.796 0.00 0.00 H+0 HETATM 244 H UNK 0 4.383 -0.118 -6.261 0.00 0.00 H+0 HETATM 245 H UNK 0 0.896 0.192 -6.005 0.00 0.00 H+0 HETATM 246 H UNK 0 0.570 -1.041 -4.855 0.00 0.00 H+0 HETATM 247 H UNK 0 -0.350 8.715 0.062 0.00 0.00 H+0 HETATM 248 H UNK 0 1.767 7.183 1.279 0.00 0.00 H+0 HETATM 249 H UNK 0 1.834 8.852 0.604 0.00 0.00 H+0 HETATM 250 H UNK 0 1.358 8.645 2.300 0.00 0.00 H+0 HETATM 251 H UNK 0 -0.840 8.071 3.024 0.00 0.00 H+0 HETATM 252 H UNK 0 -0.889 9.603 2.119 0.00 0.00 H+0 HETATM 253 H UNK 0 -2.135 8.405 1.752 0.00 0.00 H+0 CONECT 1 2 118 119 120 CONECT 2 1 3 4 121 CONECT 3 2 122 123 124 CONECT 4 2 5 125 126 CONECT 5 4 6 8 127 CONECT 6 5 7 128 129 CONECT 7 6 130 CONECT 8 5 9 131 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 17 132 CONECT 12 11 13 133 134 CONECT 13 12 14 135 136 CONECT 14 13 15 16 CONECT 15 14 137 138 CONECT 16 14 CONECT 17 11 18 139 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 22 23 CONECT 21 20 140 141 142 CONECT 22 20 143 144 145 CONECT 23 20 24 146 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 28 29 CONECT 27 26 147 148 149 CONECT 28 26 150 151 152 CONECT 29 26 30 153 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 37 154 CONECT 33 32 34 155 156 CONECT 34 33 35 36 157 CONECT 35 34 158 159 160 CONECT 36 34 161 162 163 CONECT 37 32 38 164 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 44 165 CONECT 41 40 42 166 167 CONECT 42 41 43 168 169 CONECT 43 42 44 170 171 CONECT 44 43 45 40 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 49 50 CONECT 48 47 172 173 174 CONECT 49 47 175 176 177 CONECT 50 47 51 178 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 58 179 CONECT 54 53 55 180 181 CONECT 55 54 56 57 182 CONECT 56 55 183 184 185 CONECT 57 55 186 187 188 CONECT 58 53 59 189 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 190 191 CONECT 62 61 63 192 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 67 68 CONECT 66 65 193 194 195 CONECT 67 65 196 197 198 CONECT 68 65 69 199 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 115 200 CONECT 72 71 73 201 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 77 78 CONECT 76 75 202 203 204 CONECT 77 75 205 206 207 CONECT 78 75 79 208 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 82 87 209 CONECT 82 81 83 210 211 CONECT 83 82 84 212 213 CONECT 84 83 85 86 CONECT 85 84 214 215 CONECT 86 84 CONECT 87 81 88 216 CONECT 88 87 89 90 CONECT 89 88 CONECT 90 88 91 92 93 CONECT 91 90 217 218 219 CONECT 92 90 220 221 222 CONECT 93 90 94 223 CONECT 94 93 95 96 CONECT 95 94 CONECT 96 94 97 98 99 CONECT 97 96 224 225 226 CONECT 98 96 227 228 229 CONECT 99 96 100 230 CONECT 100 99 101 102 CONECT 101 100 CONECT 102 100 103 104 231 CONECT 103 102 232 233 234 CONECT 104 102 105 235 CONECT 105 104 106 107 CONECT 106 105 CONECT 107 105 108 236 237 CONECT 108 107 109 238 CONECT 109 108 110 111 CONECT 110 109 CONECT 111 109 112 113 114 CONECT 112 111 239 240 241 CONECT 113 111 242 243 244 CONECT 114 111 245 246 CONECT 115 71 116 117 247 CONECT 116 115 248 249 250 CONECT 117 115 251 252 253 CONECT 118 1 CONECT 119 1 CONECT 120 1 CONECT 121 2 CONECT 122 3 CONECT 123 3 CONECT 124 3 CONECT 125 4 CONECT 126 4 CONECT 127 5 CONECT 128 6 CONECT 129 6 CONECT 130 7 CONECT 131 8 CONECT 132 11 CONECT 133 12 CONECT 134 12 CONECT 135 13 CONECT 136 13 CONECT 137 15 CONECT 138 15 CONECT 139 17 CONECT 140 21 CONECT 141 21 CONECT 142 21 CONECT 143 22 CONECT 144 22 CONECT 145 22 CONECT 146 23 CONECT 147 27 CONECT 148 27 CONECT 149 27 CONECT 150 28 CONECT 151 28 CONECT 152 28 CONECT 153 29 CONECT 154 32 CONECT 155 33 CONECT 156 33 CONECT 157 34 CONECT 158 35 CONECT 159 35 CONECT 160 35 CONECT 161 36 CONECT 162 36 CONECT 163 36 CONECT 164 37 CONECT 165 40 CONECT 166 41 CONECT 167 41 CONECT 168 42 CONECT 169 42 CONECT 170 43 CONECT 171 43 CONECT 172 48 CONECT 173 48 CONECT 174 48 CONECT 175 49 CONECT 176 49 CONECT 177 49 CONECT 178 50 CONECT 179 53 CONECT 180 54 CONECT 181 54 CONECT 182 55 CONECT 183 56 CONECT 184 56 CONECT 185 56 CONECT 186 57 CONECT 187 57 CONECT 188 57 CONECT 189 58 CONECT 190 61 CONECT 191 61 CONECT 192 62 CONECT 193 66 CONECT 194 66 CONECT 195 66 CONECT 196 67 CONECT 197 67 CONECT 198 67 CONECT 199 68 CONECT 200 71 CONECT 201 72 CONECT 202 76 CONECT 203 76 CONECT 204 76 CONECT 205 77 CONECT 206 77 CONECT 207 77 CONECT 208 78 CONECT 209 81 CONECT 210 82 CONECT 211 82 CONECT 212 83 CONECT 213 83 CONECT 214 85 CONECT 215 85 CONECT 216 87 CONECT 217 91 CONECT 218 91 CONECT 219 91 CONECT 220 92 CONECT 221 92 CONECT 222 92 CONECT 223 93 CONECT 224 97 CONECT 225 97 CONECT 226 97 CONECT 227 98 CONECT 228 98 CONECT 229 98 CONECT 230 99 CONECT 231 102 CONECT 232 103 CONECT 233 103 CONECT 234 103 CONECT 235 104 CONECT 236 107 CONECT 237 107 CONECT 238 108 CONECT 239 112 CONECT 240 112 CONECT 241 112 CONECT 242 113 CONECT 243 113 CONECT 244 113 CONECT 245 114 CONECT 246 114 CONECT 247 115 CONECT 248 116 CONECT 249 116 CONECT 250 116 CONECT 251 117 CONECT 252 117 CONECT 253 117 MASTER 0 0 0 0 0 0 0 0 253 0 506 0 END SMILES for NP0023017 (Trichorzin HA-1)[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])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])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])[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 NP0023017 (Trichorzin HA-1)InChI=1S/C77H136N20O20/c1-39(2)33-44(38-98)84-56(104)45(28-30-50(78)99)87-64(112)73(16,17)96-68(116)76(22,23)92-59(107)48(35-41(5)6)86-60(108)49-27-26-32-97(49)69(117)77(24,25)93-58(106)47(34-40(3)4)85-53(102)37-82-63(111)71(12,13)94-61(109)54(42(7)8)89-66(114)72(14,15)91-57(105)46(29-31-51(79)100)88-65(113)74(18,19)95-67(115)75(20,21)90-55(103)43(9)83-52(101)36-81-62(110)70(10,11)80/h39-49,54,98H,26-38,80H2,1-25H3,(H2,78,99)(H2,79,100)(H,81,110)(H,82,111)(H,83,101)(H,84,104)(H,85,102)(H,86,108)(H,87,112)(H,88,113)(H,89,114)(H,90,103)(H,91,105)(H,92,107)(H,93,106)(H,94,109)(H,95,115)(H,96,116)/t43-,44+,45+,46-,47-,48+,49-,54-/m0/s1 3D Structure for NP0023017 (Trichorzin HA-1) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C77H136N20O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1662.0550 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1661.02398 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-{2-[2-(2-{[(2S)-1-{2-[(2S)-2-(2-{2-[(2S)-2-{2-[2-(2-{2-[(2S)-2-[2-(2-amino-2-methylpropanamido)acetamido]propanamido]-2-methylpropanamido}-2-methylpropanamido)-4-carbamoylbutanamido]-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-4-methylpentan-2-yl]pentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-{2-[2-(2-{[(2S)-1-{2-[(2S)-2-(2-{2-[(2S)-2-{2-[2-(2-{2-[(2S)-2-[2-(2-amino-2-methylpropanamido)acetamido]propanamido]-2-methylpropanamido}-2-methylpropanamido)-4-carbamoylbutanamido]-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-4-methylpentan-2-yl]pentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CC(CO)NC(=O)C(CCC(N)=O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(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)(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)CNC(=O)C(C)(C)N)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C77H136N20O20/c1-39(2)33-44(38-98)84-56(104)45(28-30-50(78)99)87-64(112)73(16,17)96-68(116)76(22,23)92-59(107)48(35-41(5)6)86-60(108)49-27-26-32-97(49)69(117)77(24,25)93-58(106)47(34-40(3)4)85-53(102)37-82-63(111)71(12,13)94-61(109)54(42(7)8)89-66(114)72(14,15)91-57(105)46(29-31-51(79)100)88-65(113)74(18,19)95-67(115)75(20,21)90-55(103)43(9)83-52(101)36-81-62(110)70(10,11)80/h39-49,54,98H,26-38,80H2,1-25H3,(H2,78,99)(H2,79,100)(H,81,110)(H,82,111)(H,83,101)(H,84,104)(H,85,102)(H,86,108)(H,87,112)(H,88,113)(H,89,114)(H,90,103)(H,91,105)(H,92,107)(H,93,106)(H,94,109)(H,95,115)(H,96,116) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OLKCXKIGOWTOKC-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 | NPA019799 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444428 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588601 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
