Showing NP-Card for Trichorzin MA-3 (NP0023025)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:09:20 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:40:38 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023025 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trichorzin MA-3 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trichorzin MA-3 is found in Trichoderma harzianum. Based on a literature review very few articles have been published on Trichorzin MA-3. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023025 (Trichorzin MA-3)
Mrv1652307042108133D
268268 0 0 0 0 999 V2000
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M END
3D MOL for NP0023025 (Trichorzin MA-3)
RDKit 3D
268268 0 0 0 0 0 0 0 0999 V2000
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4.8260 3.2375 2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0039 2.8514 -0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
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124267 1 0
124268 1 0
M END
3D SDF for NP0023025 (Trichorzin MA-3)
Mrv1652307042108133D
268268 0 0 0 0 999 V2000
-0.7668 2.0373 8.8815 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3110 1.4711 8.0200 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1970 0.7632 6.7593 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9595 0.2400 6.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8606 -1.1854 6.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9505 -1.9940 6.9301 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7579 -2.6215 8.2558 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.5180 -0.8412 9.8457 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2852 -3.1127 5.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6010 -8.8558 -2.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8843 -8.4792 -2.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7641 -6.0212 0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1124 -6.3393 2.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3679 -7.8880 3.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2324 -6.3325 4.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8706 -8.7577 1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1834 -9.0932 3.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9237 -9.4956 3.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6845 -9.8028 2.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3454 -8.2260 0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4411 -6.8759 0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7699 -8.6230 1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5941 -5.9759 3.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8447 -6.8060 5.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3507 -5.8288 5.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4084 -5.4679 4.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0877 3.6421 6.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8969 3.8051 4.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4433 5.5363 5.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4466 7.9083 4.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9717 8.2695 5.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6558 5.2934 2.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0291 6.3881 2.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4881 5.0302 3.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4580 5.3048 3.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6448 3.7140 3.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6360 4.5303 6.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2677 4.9561 6.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9226 3.2909 6.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1405 2.7893 2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8226 0.1523 2.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2942 0.0868 3.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9760 -1.1346 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3463 -2.5907 -0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5473 -1.2170 0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7703 -0.9902 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1187 -2.5488 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7550 -3.8175 -2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4448 -2.8261 -2.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0303 -3.9323 -1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8231 0.3646 -3.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0125 2.7124 -2.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3410 4.2186 -3.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7850 3.7153 -1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9978 4.4012 -3.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1160 3.0252 -4.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0956 3.2038 -2.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1256 4.9931 -5.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9263 4.8432 -5.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1394 4.7576 -7.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5441 5.8529 -7.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1081 3.6542 -9.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9412 3.7950 -7.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8700 1.6906 -7.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6235 2.9987 -6.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9403 1.9730 -9.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4498 4.0273 -7.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4644 4.3589 -9.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6867 4.8060 -9.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6657 2.3998 -10.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2696 3.1847 -11.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7586 4.1336 -11.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5369 3.9092 -8.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1986 2.3040 -9.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6928 2.8032 -7.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4466 0.7703 -9.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8260 -0.5327 -8.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4815 -0.9946 -9.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 -2.2317 -8.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3932 -2.0151 -9.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1376 -1.9254 -7.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5178 -2.8098 -7.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1390 -1.7168 -7.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3086 -1.3231 -4.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7662 -2.9250 -4.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7210 -2.5293 -6.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9632 -2.9062 -3.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4070 -2.1942 -3.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2236 -3.4302 -4.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2523 -1.4077 -2.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3356 0.0717 -0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9150 0.0142 -1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9422 1.2481 -2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7128 2.9455 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2242 2.0230 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3923 2.5566 2.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8260 3.2375 2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0039 2.8514 -0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2161 3.7625 -3.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8023 2.8573 -1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9482 3.9232 -0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0485 4.5898 -1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2159 5.0864 -2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4735 6.3716 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0414 5.6696 0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4724 4.6696 0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1110 7.1408 -2.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6747 6.8344 -1.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3624 6.0937 -3.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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3 4 1 0 0 0 0
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53 54 1 0 0 0 0
53 55 1 0 0 0 0
51 56 1 0 0 0 0
56 57 2 0 0 0 0
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98101 1 1 0 0 0
101102 2 0 0 0 0
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103104 1 0 0 0 0
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104107 1 1 0 0 0
107108 2 0 0 0 0
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109110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
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119120 1 0 0 0 0
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119122 1 0 0 0 0
122123 1 0 0 0 0
122124 1 0 0 0 0
86 82 1 0 0 0 0
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10138 1 0 0 0 0
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20147 1 0 0 0 0
20148 1 0 0 0 0
20149 1 0 0 0 0
21150 1 0 0 0 0
25151 1 0 0 0 0
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50178 1 0 0 0 0
51179 1 6 0 0 0
52180 1 0 0 0 0
52181 1 0 0 0 0
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54184 1 0 0 0 0
54185 1 0 0 0 0
55186 1 0 0 0 0
55187 1 0 0 0 0
55188 1 0 0 0 0
58189 1 0 0 0 0
60190 1 0 0 0 0
60191 1 0 0 0 0
60192 1 0 0 0 0
61193 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 0 0 0 0
65198 1 0 0 0 0
68199 1 0 0 0 0
69200 1 1 0 0 0
70201 1 0 0 0 0
70202 1 0 0 0 0
71203 1 1 0 0 0
72204 1 0 0 0 0
72205 1 0 0 0 0
72206 1 0 0 0 0
73207 1 0 0 0 0
73208 1 0 0 0 0
73209 1 0 0 0 0
76210 1 0 0 0 0
78211 1 0 0 0 0
78212 1 0 0 0 0
78213 1 0 0 0 0
79214 1 0 0 0 0
79215 1 0 0 0 0
79216 1 0 0 0 0
83217 1 0 0 0 0
83218 1 0 0 0 0
84219 1 0 0 0 0
84220 1 0 0 0 0
85221 1 0 0 0 0
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90225 1 6 0 0 0
91226 1 0 0 0 0
91227 1 0 0 0 0
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93230 1 0 0 0 0
93231 1 0 0 0 0
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94234 1 0 0 0 0
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100239 1 0 0 0 0
100240 1 0 0 0 0
100241 1 0 0 0 0
103242 1 0 0 0 0
105243 1 0 0 0 0
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105245 1 0 0 0 0
106246 1 0 0 0 0
106247 1 0 0 0 0
106248 1 0 0 0 0
109249 1 0 0 0 0
110250 1 1 0 0 0
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111252 1 0 0 0 0
112253 1 0 0 0 0
112254 1 0 0 0 0
114255 1 0 0 0 0
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118257 1 0 0 0 0
119258 1 6 0 0 0
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120260 1 0 0 0 0
121261 1 0 0 0 0
122262 1 6 0 0 0
123263 1 0 0 0 0
123264 1 0 0 0 0
123265 1 0 0 0 0
124266 1 0 0 0 0
124267 1 0 0 0 0
124268 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023025
> <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])(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])([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])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C82H144N20O22/c1-27-81(25,99-62(112)49(32-34-57(84)107)91-73(123)82(26,28-2)101-71(121)79(21,22)95-59(109)46(11)86-61(111)54(41-104)93-68(118)76(15,16)94-47(12)105)72(122)92-52(38-44(7)8)65(115)96-75(13,14)67(117)85-39-58(108)87-50(36-42(3)4)63(113)98-80(23,24)74(124)102-35-29-30-55(102)66(116)88-51(37-43(5)6)64(114)97-78(19,20)70(120)100-77(17,18)69(119)90-48(31-33-56(83)106)60(110)89-53(40-103)45(9)10/h42-46,48-55,103-104H,27-41H2,1-26H3,(H2,83,106)(H2,84,107)(H,85,117)(H,86,111)(H,87,108)(H,88,116)(H,89,110)(H,90,119)(H,91,123)(H,92,122)(H,93,118)(H,94,105)(H,95,109)(H,96,115)(H,97,114)(H,98,113)(H,99,112)(H,100,120)(H,101,121)/t46-,48-,49+,50+,51+,52-,53-,54-,55+,81-,82-/m1/s1
> <INCHI_KEY>
IKFGNFXOHKKGBR-UHFFFAOYSA-N
> <FORMULA>
C82H144N20O22
> <MOLECULAR_WEIGHT>
1762.172
> <EXACT_MASS>
1761.076406357
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
268
> <JCHEM_AVERAGE_POLARIZABILITY>
188.31686847541323
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-[(1R)-1-{[(1R)-1-({1-[({[1-({1-[(2S)-2-{[(1S)-1-({1-[(1-{[(1R)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)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)-3-methylbutyl]carbamoyl}-1-methylpropyl]-2-[(2R)-2-{2-[(2R)-2-[(2R)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]propanamido]-2-methylpropanamido}-2-methylbutanamido]pentanediamide
> <JCHEM_LOGP>
-4.707159904666662
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.71646592997783
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.348439244517685
> <JCHEM_POLAR_SURFACE_AREA>
641.6499999999999
> <JCHEM_REFRACTIVITY>
450.8644000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
51
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1R)-1-{[(1R)-1-({1-[({[1-({1-[(2S)-2-{[(1S)-1-({1-[(1-{[(1R)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)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)-3-methylbutyl]carbamoyl}-1-methylpropyl]-2-[(2R)-2-{2-[(2R)-2-[(2R)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]propanamido]-2-methylpropanamido}-2-methylbutanamido]pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023025 (Trichorzin MA-3)
RDKit 3D
268268 0 0 0 0 0 0 0 0999 V2000
-0.7668 2.0373 8.8815 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3110 1.4711 8.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1970 0.7632 6.7593 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9595 0.2400 6.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2307 -0.1533 7.0779 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8606 -1.1854 6.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4717 -1.4175 5.1983 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9505 -1.9940 6.9301 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7579 -2.6215 8.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5010 -1.8392 9.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
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124268 1 0
M END
PDB for NP0023025 (Trichorzin MA-3)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 -0.767 2.037 8.882 0.00 0.00 C+0 HETATM 2 C UNK 0 0.311 1.471 8.020 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.197 0.763 6.759 0.00 0.00 C+0 HETATM 4 C UNK 0 0.960 0.240 6.000 0.00 0.00 C+0 HETATM 5 N UNK 0 -1.231 -0.153 7.078 0.00 0.00 N+0 HETATM 6 C UNK 0 -1.861 -1.185 6.364 0.00 0.00 C+0 HETATM 7 O UNK 0 -1.472 -1.418 5.198 0.00 0.00 O+0 HETATM 8 C UNK 0 -2.950 -1.994 6.930 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.758 -2.622 8.256 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.501 -1.839 9.484 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.518 -0.841 9.846 0.00 0.00 C+0 HETATM 12 N UNK 0 -3.493 -0.201 11.098 0.00 0.00 N+0 HETATM 13 O UNK 0 -4.416 -0.556 9.029 0.00 0.00 O+0 HETATM 14 N UNK 0 -3.416 -3.077 6.065 0.00 0.00 N+0 HETATM 15 C UNK 0 -4.285 -3.113 5.019 0.00 0.00 C+0 HETATM 16 O UNK 0 -4.855 -2.133 4.535 0.00 0.00 O+0 HETATM 17 C UNK 0 -4.614 -4.479 4.376 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.571 -5.468 4.816 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.981 -4.734 4.979 0.00 0.00 C+0 HETATM 20 C UNK 0 -6.690 -5.970 4.637 0.00 0.00 C+0 HETATM 21 N UNK 0 -4.643 -4.388 2.954 0.00 0.00 N+0 HETATM 22 C UNK 0 -4.751 -5.497 2.122 0.00 0.00 C+0 HETATM 23 O UNK 0 -4.857 -6.657 2.560 0.00 0.00 O+0 HETATM 24 C UNK 0 -4.722 -5.388 0.587 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.326 -4.029 0.141 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.088 -5.741 0.065 0.00 0.00 C+0 HETATM 27 N UNK 0 -3.792 -6.421 0.161 0.00 0.00 N+0 HETATM 28 C UNK 0 -3.222 -6.534 -1.096 0.00 0.00 C+0 HETATM 29 O UNK 0 -3.396 -5.847 -2.098 0.00 0.00 O+0 HETATM 30 C UNK 0 -2.182 -7.668 -1.207 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.924 -8.049 -2.612 0.00 0.00 C+0 HETATM 32 N UNK 0 -1.020 -6.993 -0.572 0.00 0.00 N+0 HETATM 33 C UNK 0 -0.438 -7.741 0.518 0.00 0.00 C+0 HETATM 34 O UNK 0 -0.834 -8.879 0.753 0.00 0.00 O+0 HETATM 35 C UNK 0 0.601 -7.038 1.292 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.191 -6.863 2.681 0.00 0.00 C+0 HETATM 37 O UNK 0 0.577 -6.156 3.550 0.00 0.00 O+0 HETATM 38 N UNK 0 1.792 -7.743 1.626 0.00 0.00 N+0 HETATM 39 C UNK 0 2.910 -7.015 2.170 0.00 0.00 C+0 HETATM 40 O UNK 0 2.853 -5.812 2.358 0.00 0.00 O+0 HETATM 41 C UNK 0 4.188 -7.713 2.527 0.00 0.00 C+0 HETATM 42 C UNK 0 3.975 -9.093 3.044 0.00 0.00 C+0 HETATM 43 C UNK 0 5.007 -7.853 1.210 0.00 0.00 C+0 HETATM 44 N UNK 0 4.994 -6.916 3.377 0.00 0.00 N+0 HETATM 45 C UNK 0 6.257 -7.234 3.868 0.00 0.00 C+0 HETATM 46 C UNK 0 7.026 -6.306 4.774 0.00 0.00 C+0 HETATM 47 O UNK 0 6.865 -8.316 3.598 0.00 0.00 O+0 HETATM 48 C UNK 0 -0.755 1.904 5.920 0.00 0.00 C+0 HETATM 49 O UNK 0 -1.496 1.516 4.983 0.00 0.00 O+0 HETATM 50 N UNK 0 -0.503 3.244 6.145 0.00 0.00 N+0 HETATM 51 C UNK 0 -1.172 4.216 5.222 0.00 0.00 C+0 HETATM 52 C UNK 0 -0.665 5.555 5.401 0.00 0.00 C+0 HETATM 53 C UNK 0 -1.268 6.592 4.498 0.00 0.00 C+0 HETATM 54 C UNK 0 -0.629 7.969 4.804 0.00 0.00 C+0 HETATM 55 C UNK 0 -1.058 6.317 3.027 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.599 3.911 5.320 0.00 0.00 C+0 HETATM 57 O UNK 0 -2.917 3.077 6.316 0.00 0.00 O+0 HETATM 58 N UNK 0 -3.602 4.353 4.508 0.00 0.00 N+0 HETATM 59 C UNK 0 -5.012 3.862 4.630 0.00 0.00 C+0 HETATM 60 C UNK 0 -5.884 4.413 3.582 0.00 0.00 C+0 HETATM 61 C UNK 0 -5.474 4.165 5.997 0.00 0.00 C+0 HETATM 62 C UNK 0 -4.729 2.365 4.447 0.00 0.00 C+0 HETATM 63 O UNK 0 -4.924 1.623 5.419 0.00 0.00 O+0 HETATM 64 N UNK 0 -4.256 1.987 3.213 0.00 0.00 N+0 HETATM 65 C UNK 0 -3.890 0.701 2.718 0.00 0.00 C+0 HETATM 66 C UNK 0 -3.198 0.897 1.378 0.00 0.00 C+0 HETATM 67 O UNK 0 -3.019 2.110 1.111 0.00 0.00 O+0 HETATM 68 N UNK 0 -2.790 -0.101 0.506 0.00 0.00 N+0 HETATM 69 C UNK 0 -2.126 0.053 -0.738 0.00 0.00 C+0 HETATM 70 C UNK 0 -1.875 -1.139 -1.576 0.00 0.00 C+0 HETATM 71 C UNK 0 -0.972 -2.185 -1.012 0.00 0.00 C+0 HETATM 72 C UNK 0 0.426 -1.659 -0.750 0.00 0.00 C+0 HETATM 73 C UNK 0 -0.810 -3.307 -2.029 0.00 0.00 C+0 HETATM 74 C UNK 0 -2.381 1.310 -1.501 0.00 0.00 C+0 HETATM 75 O UNK 0 -2.303 2.437 -0.989 0.00 0.00 O+0 HETATM 76 N UNK 0 -2.740 1.270 -2.886 0.00 0.00 N+0 HETATM 77 C UNK 0 -2.982 2.517 -3.624 0.00 0.00 C+0 HETATM 78 C UNK 0 -4.064 3.317 -2.969 0.00 0.00 C+0 HETATM 79 C UNK 0 -1.706 3.334 -3.659 0.00 0.00 C+0 HETATM 80 C UNK 0 -3.413 2.169 -4.984 0.00 0.00 C+0 HETATM 81 O UNK 0 -3.405 0.911 -5.270 0.00 0.00 O+0 HETATM 82 N UNK 0 -3.834 3.040 -6.005 0.00 0.00 N+0 HETATM 83 C UNK 0 -3.967 4.457 -5.987 0.00 0.00 C+0 HETATM 84 C UNK 0 -4.104 4.867 -7.475 0.00 0.00 C+0 HETATM 85 C UNK 0 -5.010 3.723 -7.962 0.00 0.00 C+0 HETATM 86 C UNK 0 -4.219 2.565 -7.328 0.00 0.00 C+0 HETATM 87 C UNK 0 -3.027 2.282 -8.159 0.00 0.00 C+0 HETATM 88 O UNK 0 -3.192 1.771 -9.290 0.00 0.00 O+0 HETATM 89 N UNK 0 -1.752 2.583 -7.688 0.00 0.00 N+0 HETATM 90 C UNK 0 -0.537 2.329 -8.521 0.00 0.00 C+0 HETATM 91 C UNK 0 0.245 3.576 -8.607 0.00 0.00 C+0 HETATM 92 C UNK 0 1.486 3.655 -9.386 0.00 0.00 C+0 HETATM 93 C UNK 0 1.292 3.301 -10.854 0.00 0.00 C+0 HETATM 94 C UNK 0 2.741 3.108 -8.852 0.00 0.00 C+0 HETATM 95 C UNK 0 0.083 1.145 -7.892 0.00 0.00 C+0 HETATM 96 O UNK 0 -0.360 0.727 -6.765 0.00 0.00 O+0 HETATM 97 N UNK 0 1.142 0.415 -8.447 0.00 0.00 N+0 HETATM 98 C UNK 0 1.810 -0.716 -7.959 0.00 0.00 C+0 HETATM 99 C UNK 0 2.936 -1.164 -8.925 0.00 0.00 C+0 HETATM 100 C UNK 0 0.838 -1.949 -8.022 0.00 0.00 C+0 HETATM 101 C UNK 0 2.338 -0.775 -6.589 0.00 0.00 C+0 HETATM 102 O UNK 0 1.649 -0.295 -5.676 0.00 0.00 O+0 HETATM 103 N UNK 0 3.588 -1.354 -6.293 0.00 0.00 N+0 HETATM 104 C UNK 0 4.176 -1.512 -5.024 0.00 0.00 C+0 HETATM 105 C UNK 0 5.569 -2.125 -5.175 0.00 0.00 C+0 HETATM 106 C UNK 0 3.390 -2.591 -4.219 0.00 0.00 C+0 HETATM 107 C UNK 0 4.194 -0.328 -4.108 0.00 0.00 C+0 HETATM 108 O UNK 0 3.671 0.729 -4.483 0.00 0.00 O+0 HETATM 109 N UNK 0 4.810 -0.473 -2.833 0.00 0.00 N+0 HETATM 110 C UNK 0 4.886 0.557 -1.819 0.00 0.00 C+0 HETATM 111 C UNK 0 3.473 0.928 -1.391 0.00 0.00 C+0 HETATM 112 C UNK 0 3.331 1.944 -0.334 0.00 0.00 C+0 HETATM 113 C UNK 0 3.954 1.552 0.971 0.00 0.00 C+0 HETATM 114 N UNK 0 4.062 2.503 1.998 0.00 0.00 N+0 HETATM 115 O UNK 0 4.358 0.394 1.113 0.00 0.00 O+0 HETATM 116 C UNK 0 5.714 1.680 -2.234 0.00 0.00 C+0 HETATM 117 O UNK 0 6.068 1.653 -3.495 0.00 0.00 O+0 HETATM 118 N UNK 0 6.189 2.763 -1.503 0.00 0.00 N+0 HETATM 119 C UNK 0 6.999 3.851 -2.037 0.00 0.00 C+0 HETATM 120 C UNK 0 8.277 3.844 -1.173 0.00 0.00 C+0 HETATM 121 O UNK 0 9.107 4.864 -1.554 0.00 0.00 O+0 HETATM 122 C UNK 0 6.276 5.138 -1.739 0.00 0.00 C+0 HETATM 123 C UNK 0 6.084 5.417 -0.275 0.00 0.00 C+0 HETATM 124 C UNK 0 6.883 6.350 -2.396 0.00 0.00 C+0 HETATM 125 H UNK 0 -1.741 1.918 8.396 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.740 1.520 9.875 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.607 3.131 9.013 0.00 0.00 H+0 HETATM 128 H UNK 0 0.923 0.694 8.616 0.00 0.00 H+0 HETATM 129 H UNK 0 1.061 2.244 7.804 0.00 0.00 H+0 HETATM 130 H UNK 0 1.561 1.110 5.584 0.00 0.00 H+0 HETATM 131 H UNK 0 1.692 -0.312 6.616 0.00 0.00 H+0 HETATM 132 H UNK 0 0.669 -0.441 5.162 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.632 0.006 8.065 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.844 -1.273 6.910 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.955 -3.451 8.150 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.660 -3.289 8.522 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.472 -2.631 10.365 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.449 -1.506 9.523 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.732 -0.306 11.809 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.270 0.453 11.399 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.934 -4.001 6.360 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.671 -5.741 5.889 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.465 -6.357 4.184 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.557 -4.961 4.723 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.923 -4.669 6.106 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.654 -3.859 4.714 0.00 0.00 H+0 HETATM 147 H UNK 0 -7.631 -6.089 5.303 0.00 0.00 H+0 HETATM 148 H UNK 0 -7.161 -6.014 3.621 0.00 0.00 H+0 HETATM 149 H UNK 0 -6.172 -6.923 4.810 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.579 -3.429 2.533 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.303 -3.753 0.461 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.472 -3.921 -0.968 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.003 -3.228 0.569 0.00 0.00 H+0 HETATM 154 H UNK 0 -6.484 -6.665 0.546 0.00 0.00 H+0 HETATM 155 H UNK 0 -6.830 -4.935 0.269 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.063 -5.942 -1.023 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.542 -7.147 0.902 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.521 -8.480 -0.605 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.999 -7.236 -3.363 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.601 -8.856 -2.932 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.884 -8.479 -2.665 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.710 -6.089 -0.920 0.00 0.00 H+0 HETATM 163 H UNK 0 0.764 -6.021 0.988 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.112 -6.339 2.415 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.368 -7.888 3.013 0.00 0.00 H+0 HETATM 166 H UNK 0 0.232 -6.332 4.464 0.00 0.00 H+0 HETATM 167 H UNK 0 1.871 -8.758 1.492 0.00 0.00 H+0 HETATM 168 H UNK 0 3.183 -9.093 3.832 0.00 0.00 H+0 HETATM 169 H UNK 0 4.924 -9.496 3.429 0.00 0.00 H+0 HETATM 170 H UNK 0 3.684 -9.803 2.214 0.00 0.00 H+0 HETATM 171 H UNK 0 4.345 -8.226 0.413 0.00 0.00 H+0 HETATM 172 H UNK 0 5.441 -6.876 0.952 0.00 0.00 H+0 HETATM 173 H UNK 0 5.770 -8.623 1.438 0.00 0.00 H+0 HETATM 174 H UNK 0 4.594 -5.976 3.676 0.00 0.00 H+0 HETATM 175 H UNK 0 7.845 -6.806 5.289 0.00 0.00 H+0 HETATM 176 H UNK 0 6.351 -5.829 5.526 0.00 0.00 H+0 HETATM 177 H UNK 0 7.408 -5.468 4.145 0.00 0.00 H+0 HETATM 178 H UNK 0 0.088 3.642 6.859 0.00 0.00 H+0 HETATM 179 H UNK 0 -0.897 3.805 4.186 0.00 0.00 H+0 HETATM 180 H UNK 0 0.443 5.536 5.096 0.00 0.00 H+0 HETATM 181 H UNK 0 -0.673 5.909 6.474 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.345 6.768 4.673 0.00 0.00 H+0 HETATM 183 H UNK 0 -1.049 8.670 4.055 0.00 0.00 H+0 HETATM 184 H UNK 0 0.447 7.908 4.654 0.00 0.00 H+0 HETATM 185 H UNK 0 -0.972 8.270 5.792 0.00 0.00 H+0 HETATM 186 H UNK 0 -0.656 5.293 2.844 0.00 0.00 H+0 HETATM 187 H UNK 0 -0.376 7.082 2.561 0.00 0.00 H+0 HETATM 188 H UNK 0 -2.029 6.388 2.508 0.00 0.00 H+0 HETATM 189 H UNK 0 -3.488 5.030 3.749 0.00 0.00 H+0 HETATM 190 H UNK 0 -5.317 4.797 2.685 0.00 0.00 H+0 HETATM 191 H UNK 0 -6.458 5.305 3.967 0.00 0.00 H+0 HETATM 192 H UNK 0 -6.645 3.714 3.177 0.00 0.00 H+0 HETATM 193 H UNK 0 -4.636 4.530 6.659 0.00 0.00 H+0 HETATM 194 H UNK 0 -6.268 4.956 6.042 0.00 0.00 H+0 HETATM 195 H UNK 0 -5.923 3.291 6.530 0.00 0.00 H+0 HETATM 196 H UNK 0 -4.141 2.789 2.492 0.00 0.00 H+0 HETATM 197 H UNK 0 -4.823 0.152 2.447 0.00 0.00 H+0 HETATM 198 H UNK 0 -3.294 0.087 3.396 0.00 0.00 H+0 HETATM 199 H UNK 0 -2.976 -1.135 0.778 0.00 0.00 H+0 HETATM 200 H UNK 0 -1.010 0.317 -0.340 0.00 0.00 H+0 HETATM 201 H UNK 0 -1.393 -0.827 -2.560 0.00 0.00 H+0 HETATM 202 H UNK 0 -2.817 -1.663 -1.888 0.00 0.00 H+0 HETATM 203 H UNK 0 -1.346 -2.591 -0.080 0.00 0.00 H+0 HETATM 204 H UNK 0 0.547 -1.217 0.241 0.00 0.00 H+0 HETATM 205 H UNK 0 0.770 -0.990 -1.591 0.00 0.00 H+0 HETATM 206 H UNK 0 1.119 -2.549 -0.798 0.00 0.00 H+0 HETATM 207 H UNK 0 -1.755 -3.817 -2.199 0.00 0.00 H+0 HETATM 208 H UNK 0 -0.445 -2.826 -2.986 0.00 0.00 H+0 HETATM 209 H UNK 0 0.030 -3.932 -1.688 0.00 0.00 H+0 HETATM 210 H UNK 0 -2.823 0.365 -3.356 0.00 0.00 H+0 HETATM 211 H UNK 0 -5.013 2.712 -2.908 0.00 0.00 H+0 HETATM 212 H UNK 0 -4.341 4.219 -3.535 0.00 0.00 H+0 HETATM 213 H UNK 0 -3.785 3.715 -1.955 0.00 0.00 H+0 HETATM 214 H UNK 0 -1.998 4.401 -3.644 0.00 0.00 H+0 HETATM 215 H UNK 0 -1.116 3.025 -4.538 0.00 0.00 H+0 HETATM 216 H UNK 0 -1.096 3.204 -2.724 0.00 0.00 H+0 HETATM 217 H UNK 0 -3.126 4.993 -5.589 0.00 0.00 H+0 HETATM 218 H UNK 0 -4.926 4.843 -5.558 0.00 0.00 H+0 HETATM 219 H UNK 0 -3.139 4.758 -7.973 0.00 0.00 H+0 HETATM 220 H UNK 0 -4.544 5.853 -7.593 0.00 0.00 H+0 HETATM 221 H UNK 0 -5.108 3.654 -9.029 0.00 0.00 H+0 HETATM 222 H UNK 0 -5.941 3.795 -7.372 0.00 0.00 H+0 HETATM 223 H UNK 0 -4.870 1.691 -7.327 0.00 0.00 H+0 HETATM 224 H UNK 0 -1.624 2.999 -6.755 0.00 0.00 H+0 HETATM 225 H UNK 0 -0.940 1.973 -9.496 0.00 0.00 H+0 HETATM 226 H UNK 0 0.450 4.027 -7.593 0.00 0.00 H+0 HETATM 227 H UNK 0 -0.464 4.359 -9.057 0.00 0.00 H+0 HETATM 228 H UNK 0 1.687 4.806 -9.465 0.00 0.00 H+0 HETATM 229 H UNK 0 0.666 2.400 -10.988 0.00 0.00 H+0 HETATM 230 H UNK 0 2.270 3.185 -11.354 0.00 0.00 H+0 HETATM 231 H UNK 0 0.759 4.134 -11.401 0.00 0.00 H+0 HETATM 232 H UNK 0 3.537 3.909 -8.864 0.00 0.00 H+0 HETATM 233 H UNK 0 3.199 2.304 -9.484 0.00 0.00 H+0 HETATM 234 H UNK 0 2.693 2.803 -7.773 0.00 0.00 H+0 HETATM 235 H UNK 0 1.447 0.770 -9.423 0.00 0.00 H+0 HETATM 236 H UNK 0 3.826 -0.533 -8.802 0.00 0.00 H+0 HETATM 237 H UNK 0 2.482 -0.995 -9.942 0.00 0.00 H+0 HETATM 238 H UNK 0 3.079 -2.232 -8.802 0.00 0.00 H+0 HETATM 239 H UNK 0 0.393 -2.015 -9.022 0.00 0.00 H+0 HETATM 240 H UNK 0 0.138 -1.925 -7.181 0.00 0.00 H+0 HETATM 241 H UNK 0 1.518 -2.810 -7.883 0.00 0.00 H+0 HETATM 242 H UNK 0 4.139 -1.717 -7.147 0.00 0.00 H+0 HETATM 243 H UNK 0 6.309 -1.323 -4.973 0.00 0.00 H+0 HETATM 244 H UNK 0 5.766 -2.925 -4.436 0.00 0.00 H+0 HETATM 245 H UNK 0 5.721 -2.529 -6.197 0.00 0.00 H+0 HETATM 246 H UNK 0 3.963 -2.906 -3.340 0.00 0.00 H+0 HETATM 247 H UNK 0 2.407 -2.194 -3.916 0.00 0.00 H+0 HETATM 248 H UNK 0 3.224 -3.430 -4.933 0.00 0.00 H+0 HETATM 249 H UNK 0 5.252 -1.408 -2.588 0.00 0.00 H+0 HETATM 250 H UNK 0 5.336 0.072 -0.900 0.00 0.00 H+0 HETATM 251 H UNK 0 2.915 0.014 -1.063 0.00 0.00 H+0 HETATM 252 H UNK 0 2.942 1.248 -2.324 0.00 0.00 H+0 HETATM 253 H UNK 0 3.713 2.946 -0.595 0.00 0.00 H+0 HETATM 254 H UNK 0 2.224 2.023 -0.074 0.00 0.00 H+0 HETATM 255 H UNK 0 3.392 2.557 2.821 0.00 0.00 H+0 HETATM 256 H UNK 0 4.826 3.237 2.029 0.00 0.00 H+0 HETATM 257 H UNK 0 6.004 2.851 -0.468 0.00 0.00 H+0 HETATM 258 H UNK 0 7.216 3.763 -3.092 0.00 0.00 H+0 HETATM 259 H UNK 0 8.802 2.857 -1.249 0.00 0.00 H+0 HETATM 260 H UNK 0 7.948 3.923 -0.128 0.00 0.00 H+0 HETATM 261 H UNK 0 10.049 4.590 -1.525 0.00 0.00 H+0 HETATM 262 H UNK 0 5.216 5.086 -2.153 0.00 0.00 H+0 HETATM 263 H UNK 0 5.473 6.372 -0.226 0.00 0.00 H+0 HETATM 264 H UNK 0 7.041 5.670 0.216 0.00 0.00 H+0 HETATM 265 H UNK 0 5.472 4.670 0.233 0.00 0.00 H+0 HETATM 266 H UNK 0 6.111 7.141 -2.583 0.00 0.00 H+0 HETATM 267 H UNK 0 7.675 6.834 -1.779 0.00 0.00 H+0 HETATM 268 H UNK 0 7.362 6.094 -3.386 0.00 0.00 H+0 CONECT 1 2 125 126 127 CONECT 2 1 3 128 129 CONECT 3 2 4 5 48 CONECT 4 3 130 131 132 CONECT 5 3 6 133 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 14 134 CONECT 9 8 10 135 136 CONECT 10 9 11 137 138 CONECT 11 10 12 13 CONECT 12 11 139 140 CONECT 13 11 CONECT 14 8 15 141 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 19 21 CONECT 18 17 142 143 144 CONECT 19 17 20 145 146 CONECT 20 19 147 148 149 CONECT 21 17 22 150 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 26 27 CONECT 25 24 151 152 153 CONECT 26 24 154 155 156 CONECT 27 24 28 157 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 32 158 CONECT 31 30 159 160 161 CONECT 32 30 33 162 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 38 163 CONECT 36 35 37 164 165 CONECT 37 36 166 CONECT 38 35 39 167 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 43 44 CONECT 42 41 168 169 170 CONECT 43 41 171 172 173 CONECT 44 41 45 174 CONECT 45 44 46 47 CONECT 46 45 175 176 177 CONECT 47 45 CONECT 48 3 49 50 CONECT 49 48 CONECT 50 48 51 178 CONECT 51 50 52 56 179 CONECT 52 51 53 180 181 CONECT 53 52 54 55 182 CONECT 54 53 183 184 185 CONECT 55 53 186 187 188 CONECT 56 51 57 58 CONECT 57 56 CONECT 58 56 59 189 CONECT 59 58 60 61 62 CONECT 60 59 190 191 192 CONECT 61 59 193 194 195 CONECT 62 59 63 64 CONECT 63 62 CONECT 64 62 65 196 CONECT 65 64 66 197 198 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 199 CONECT 69 68 70 74 200 CONECT 70 69 71 201 202 CONECT 71 70 72 73 203 CONECT 72 71 204 205 206 CONECT 73 71 207 208 209 CONECT 74 69 75 76 CONECT 75 74 CONECT 76 74 77 210 CONECT 77 76 78 79 80 CONECT 78 77 211 212 213 CONECT 79 77 214 215 216 CONECT 80 77 81 82 CONECT 81 80 CONECT 82 80 83 86 CONECT 83 82 84 217 218 CONECT 84 83 85 219 220 CONECT 85 84 86 221 222 CONECT 86 85 87 82 223 CONECT 87 86 88 89 CONECT 88 87 CONECT 89 87 90 224 CONECT 90 89 91 95 225 CONECT 91 90 92 226 227 CONECT 92 91 93 94 228 CONECT 93 92 229 230 231 CONECT 94 92 232 233 234 CONECT 95 90 96 97 CONECT 96 95 CONECT 97 95 98 235 CONECT 98 97 99 100 101 CONECT 99 98 236 237 238 CONECT 100 98 239 240 241 CONECT 101 98 102 103 CONECT 102 101 CONECT 103 101 104 242 CONECT 104 103 105 106 107 CONECT 105 104 243 244 245 CONECT 106 104 246 247 248 CONECT 107 104 108 109 CONECT 108 107 CONECT 109 107 110 249 CONECT 110 109 111 116 250 CONECT 111 110 112 251 252 CONECT 112 111 113 253 254 CONECT 113 112 114 115 CONECT 114 113 255 256 CONECT 115 113 CONECT 116 110 117 118 CONECT 117 116 CONECT 118 116 119 257 CONECT 119 118 120 122 258 CONECT 120 119 121 259 260 CONECT 121 120 261 CONECT 122 119 123 124 262 CONECT 123 122 263 264 265 CONECT 124 122 266 267 268 CONECT 125 1 CONECT 126 1 CONECT 127 1 CONECT 128 2 CONECT 129 2 CONECT 130 4 CONECT 131 4 CONECT 132 4 CONECT 133 5 CONECT 134 8 CONECT 135 9 CONECT 136 9 CONECT 137 10 CONECT 138 10 CONECT 139 12 CONECT 140 12 CONECT 141 14 CONECT 142 18 CONECT 143 18 CONECT 144 18 CONECT 145 19 CONECT 146 19 CONECT 147 20 CONECT 148 20 CONECT 149 20 CONECT 150 21 CONECT 151 25 CONECT 152 25 CONECT 153 25 CONECT 154 26 CONECT 155 26 CONECT 156 26 CONECT 157 27 CONECT 158 30 CONECT 159 31 CONECT 160 31 CONECT 161 31 CONECT 162 32 CONECT 163 35 CONECT 164 36 CONECT 165 36 CONECT 166 37 CONECT 167 38 CONECT 168 42 CONECT 169 42 CONECT 170 42 CONECT 171 43 CONECT 172 43 CONECT 173 43 CONECT 174 44 CONECT 175 46 CONECT 176 46 CONECT 177 46 CONECT 178 50 CONECT 179 51 CONECT 180 52 CONECT 181 52 CONECT 182 53 CONECT 183 54 CONECT 184 54 CONECT 185 54 CONECT 186 55 CONECT 187 55 CONECT 188 55 CONECT 189 58 CONECT 190 60 CONECT 191 60 CONECT 192 60 CONECT 193 61 CONECT 194 61 CONECT 195 61 CONECT 196 64 CONECT 197 65 CONECT 198 65 CONECT 199 68 CONECT 200 69 CONECT 201 70 CONECT 202 70 CONECT 203 71 CONECT 204 72 CONECT 205 72 CONECT 206 72 CONECT 207 73 CONECT 208 73 CONECT 209 73 CONECT 210 76 CONECT 211 78 CONECT 212 78 CONECT 213 78 CONECT 214 79 CONECT 215 79 CONECT 216 79 CONECT 217 83 CONECT 218 83 CONECT 219 84 CONECT 220 84 CONECT 221 85 CONECT 222 85 CONECT 223 86 CONECT 224 89 CONECT 225 90 CONECT 226 91 CONECT 227 91 CONECT 228 92 CONECT 229 93 CONECT 230 93 CONECT 231 93 CONECT 232 94 CONECT 233 94 CONECT 234 94 CONECT 235 97 CONECT 236 99 CONECT 237 99 CONECT 238 99 CONECT 239 100 CONECT 240 100 CONECT 241 100 CONECT 242 103 CONECT 243 105 CONECT 244 105 CONECT 245 105 CONECT 246 106 CONECT 247 106 CONECT 248 106 CONECT 249 109 CONECT 250 110 CONECT 251 111 CONECT 252 111 CONECT 253 112 CONECT 254 112 CONECT 255 114 CONECT 256 114 CONECT 257 118 CONECT 258 119 CONECT 259 120 CONECT 260 120 CONECT 261 121 CONECT 262 122 CONECT 263 123 CONECT 264 123 CONECT 265 123 CONECT 266 124 CONECT 267 124 CONECT 268 124 MASTER 0 0 0 0 0 0 0 0 268 0 536 0 END SMILES for NP0023025 (Trichorzin MA-3)[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])(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])([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])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0023025 (Trichorzin MA-3)InChI=1S/C82H144N20O22/c1-27-81(25,99-62(112)49(32-34-57(84)107)91-73(123)82(26,28-2)101-71(121)79(21,22)95-59(109)46(11)86-61(111)54(41-104)93-68(118)76(15,16)94-47(12)105)72(122)92-52(38-44(7)8)65(115)96-75(13,14)67(117)85-39-58(108)87-50(36-42(3)4)63(113)98-80(23,24)74(124)102-35-29-30-55(102)66(116)88-51(37-43(5)6)64(114)97-78(19,20)70(120)100-77(17,18)69(119)90-48(31-33-56(83)106)60(110)89-53(40-103)45(9)10/h42-46,48-55,103-104H,27-41H2,1-26H3,(H2,83,106)(H2,84,107)(H,85,117)(H,86,111)(H,87,108)(H,88,116)(H,89,110)(H,90,119)(H,91,123)(H,92,122)(H,93,118)(H,94,105)(H,95,109)(H,96,115)(H,97,114)(H,98,113)(H,99,112)(H,100,120)(H,101,121)/t46-,48-,49+,50+,51+,52-,53-,54-,55+,81-,82-/m1/s1 3D Structure for NP0023025 (Trichorzin MA-3) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C82H144N20O22 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1762.1720 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1761.07641 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-[(1R)-1-{[(1R)-1-({1-[({[1-({1-[(2S)-2-{[(1S)-1-({1-[(1-{[(1R)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)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)-3-methylbutyl]carbamoyl}-1-methylpropyl]-2-[(2R)-2-{2-[(2R)-2-[(2R)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]propanamido]-2-methylpropanamido}-2-methylbutanamido]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-N-[(1R)-1-{[(1R)-1-({1-[({[1-({1-[(2S)-2-{[(1S)-1-({1-[(1-{[(1R)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)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)-3-methylbutyl]carbamoyl}-1-methylpropyl]-2-[(2R)-2-{2-[(2R)-2-[(2R)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]propanamido]-2-methylpropanamido}-2-methylbutanamido]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)(NC(=O)C(CCC(N)=O)NC(=O)C(C)(CC)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(C)(C)NC(C)=O)C(=O)NC(CC(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)C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C82H144N20O22/c1-27-81(25,99-62(112)49(32-34-57(84)107)91-73(123)82(26,28-2)101-71(121)79(21,22)95-59(109)46(11)86-61(111)54(41-104)93-68(118)76(15,16)94-47(12)105)72(122)92-52(38-44(7)8)65(115)96-75(13,14)67(117)85-39-58(108)87-50(36-42(3)4)63(113)98-80(23,24)74(124)102-35-29-30-55(102)66(116)88-51(37-43(5)6)64(114)97-78(19,20)70(120)100-77(17,18)69(119)90-48(31-33-56(83)106)60(110)89-53(40-103)45(9)10/h42-46,48-55,103-104H,27-41H2,1-26H3,(H2,83,106)(H2,84,107)(H,85,117)(H,86,111)(H,87,108)(H,88,116)(H,89,110)(H,90,119)(H,91,123)(H,92,122)(H,93,118)(H,94,105)(H,95,109)(H,96,115)(H,97,114)(H,98,113)(H,99,112)(H,100,120)(H,101,121) | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IKFGNFXOHKKGBR-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 | NPA018613 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444400 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588276 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||
