Showing NP-Card for Neopalytoxin (NP0006371)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:24:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:54:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006371 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Neopalytoxin | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Neopalytoxin is found in Microcystis sp. It was first documented in 2006 (PMID: 16678305). Based on a literature review very few articles have been published on Neopalytoxin. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0006371 (Neopalytoxin)
Mrv1652307012119043D
406416 0 0 0 0 999 V2000
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M END
3D MOL for NP0006371 (Neopalytoxin)
RDKit 3D
406416 0 0 0 0 0 0 0 0999 V2000
-1.7544 2.4206 2.8197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7589 1.6494 2.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5498 2.1044 2.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6826 1.5787 2.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9886 0.3739 1.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6863 -0.6660 2.5935 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0108 -1.7465 1.8548 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7060 -0.0308 3.5059 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8094 0.8848 4.2268 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1193 -1.0277 4.5321 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8940 -0.2776 5.8194 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4001 -5.9789 6.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4734 -7.4622 4.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1086 -9.2193 8.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9915 -9.2190 8.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4228 -8.7243 7.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0907 -7.8175 9.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5720 -5.6760 6.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8787 -6.2582 8.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1477 -6.3277 5.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3818 -5.5852 6.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9421 -3.6324 5.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8898 -4.3454 4.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3793 -5.4094 3.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5271 -3.7045 3.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.2283 7.4091 -2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9845 6.6507 0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0483 8.1279 -0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2478 9.1385 -1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4652 8.0839 -1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0128 10.5078 -2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2178 -2.2658 -8.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0751 -0.8841 -8.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1786 -2.4441 -8.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6077 -3.5598 -10.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1800 -4.7394 -8.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5305 -4.8769 -7.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4177 -6.0256 -3.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.1972 -6.4810 -0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0314 -3.9342 -0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5801 -4.5232 0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2526 -2.0318 -4.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7045 -2.7789 -6.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.2302 -5.2806 -3.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.4294 4.1121 -8.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0521 2.2145 -5.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5432 0.2004 -6.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
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181402 1 0
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183404 1 0
184405 1 1
185406 1 0
M END
3D SDF for NP0006371 (Neopalytoxin)
Mrv1652307012119043D
406416 0 0 0 0 999 V2000
-1.7544 2.4206 2.8197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7589 1.6494 2.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5498 2.1044 2.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6826 1.5787 2.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9886 0.3739 1.6701 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6863 -0.6660 2.5935 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0108 -1.7465 1.8548 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7060 -0.0308 3.5059 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8094 0.8848 4.2268 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1193 -1.0277 4.5321 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8940 -0.2776 5.8194 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5586 -1.3434 4.7053 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4531 -1.8245 3.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3048 -2.0289 2.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3978 -2.5544 1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2291 -2.7363 0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9487 -2.4300 -0.3326 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9732 -1.0563 -0.6143 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8701 -3.1780 -1.6452 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9456 -4.6722 -1.5068 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8768 -5.1847 -2.8008 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4824 -6.4870 -2.8498 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9271 -7.2493 -4.0319 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5249 -6.8264 -5.3839 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1451 -6.8008 -5.6238 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2905 -5.7408 -6.0478 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6318 -5.8612 -5.6589 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8451 -4.3477 -5.8858 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4618 -4.0139 -6.3875 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2219 -2.6781 -6.0975 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1426 -1.7709 -6.5444 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5183 -0.4002 -6.2381 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3165 -0.2407 -6.9182 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4290 0.7447 -6.5040 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6470 0.6342 -5.8563 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7293 1.9890 -5.9656 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5103 3.2471 -6.1646 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6914 4.3817 -5.6093 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4734 4.3331 -6.3519 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2843 5.7063 -6.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8432 6.8735 -5.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4043 8.1304 -6.0336 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3640 7.8422 -7.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9696 9.1612 -5.1781 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9896 9.6263 -4.2253 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2944 9.1400 -4.6084 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8730 8.2696 -3.6116 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2700 8.6649 -3.5087 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7359 6.9486 -3.6206 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4986 6.2630 -2.7055 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7168 5.3300 -1.8571 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9487 4.2182 -2.4725 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8876 3.4486 -3.2071 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5453 3.2408 -1.3446 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6940 3.8612 -0.2919 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3445 4.3003 -0.6981 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6080 4.9340 0.4716 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1953 6.2135 0.9522 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4036 6.7387 2.1465 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9592 6.8148 1.8984 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0691 7.4572 2.9006 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4048 8.9179 3.0391 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1934 9.7940 2.8961 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1664 10.2024 1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1124 9.1896 3.2204 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9682 7.6694 3.5192 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2979 7.0174 3.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2326 7.2062 2.4581 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1226 7.5381 4.7176 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6243 6.8122 5.8966 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8792 5.3737 5.8657 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3081 4.4905 5.6765 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6916 4.9137 7.0656 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8599 3.4321 7.0582 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8090 2.9754 8.1405 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8505 1.4678 8.1907 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9105 0.9174 9.1032 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6689 -0.6092 9.0922 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3826 -0.6979 9.6872 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6435 -1.3859 9.8606 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1095 -2.6819 10.0546 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9316 -1.6401 9.0170 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7366 -2.4422 9.8185 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5555 -2.4625 7.8158 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.1275 -4.1075 -5.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0826 -4.4261 -2.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.6544 -5.3799 -1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2302 -5.2806 -3.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8534 -3.4657 -0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1428 -3.0950 -2.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0233 -1.9995 -3.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4949 -3.4267 -4.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4940 -2.7726 -5.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8780 -2.2882 -2.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8200 3.7979 -8.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6141 2.5852 -10.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0565 2.0696 -8.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4294 4.1121 -8.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0521 2.2145 -5.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5432 0.2004 -6.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
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2141 1 0 0 0 0
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179164 1 0 0 0 0
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170390 1 0 0 0 0
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175395 1 0 0 0 0
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176397 1 0 0 0 0
176398 1 0 0 0 0
177399 1 6 0 0 0
178400 1 0 0 0 0
180401 1 6 0 0 0
181402 1 0 0 0 0
182403 1 6 0 0 0
183404 1 0 0 0 0
184405 1 1 0 0 0
185406 1 0 0 0 0
M END
> <DATABASE_ID>
NP0006371
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C(\[H])=C(/[H])N([H])C(=O)[C@@]1([H])O[C@@]([H])(C(\[H])=C(/C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[C@@]2([H])O[C@]([H])([C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]3([H])O[C@]4(O[C@]3(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C4([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]3([H])O[C@@](O[H])(C([H])([H])[C@]([H])(O[H])[C@]([H])(C(\[H])=C(/[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[C@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@@]5([H])O[C@@]([H])(C([H])([H])[C@]([H])(O[H])C(\[H])=C(\[H])/C(/[H])=C(\[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])C(\[H])=C(\[H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]6([H])O[C@]([H])(C(\[H])=C(\[H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@@]7([H])O[C@@]8([H])C([H])([H])[C@]([H])(O[C@]8([H])C([H])([H])C([H])([H])[C@@]8([H])O[C@]([H])(C([H])([H])N([H])[H])C([H])([H])[C@@]8([H])O[H])C7([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]5([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])C4([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[C@@]1([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C129H221N3O53/c1-62(29-33-81(142)107(156)103(152)67(6)47-93-110(159)116(165)109(158)91(179-93)36-35-76(137)82(143)51-73-50-74-53-92(176-73)90(175-74)38-37-89-85(146)52-75(61-130)177-89)23-20-28-78(139)104(153)77(138)26-18-13-16-25-70(135)48-94-111(160)117(166)112(161)97(180-94)55-84(145)83(144)54-95-106(155)87(148)57-96(181-95)105(154)80(141)34-32-69(134)31-30-65(4)88(149)60-129(174)125(172)122(171)114(163)99(183-129)49-71(136)24-15-10-9-11-19-40-128-59-64(3)58-127(8,185-128)100(184-128)44-63(2)22-14-12-17-27-79(140)108(157)115(164)119(168)121(170)124-120(169)118(167)113(162)98(182-124)56-86(147)102(151)66(5)45-72-46-68(7)123(178-72)126(173)132-42-39-101(150)131-41-21-43-133/h13,16,18,20,23,25,30-31,35-36,39,42,45,63-65,67-100,102-125,133-149,151-172,174H,1,9-12,14-15,17,19,21-22,24,26-29,32-34,37-38,40-41,43-44,46-61,130H2,2-8H3,(H,131,150)(H,132,173)/b18-13+,23-20-,25-16-,31-30+,36-35-,42-39+,66-45+/t63-,64-,65-,67+,68+,69+,70+,71-,72-,73-,74+,75-,76+,77+,78+,79+,80+,81-,82+,83+,84+,85+,86-,87+,88-,89+,90+,91+,92-,93+,94-,95+,96-,97+,98+,99+,100+,102+,103+,104-,105+,106-,107+,108-,109+,110-,111-,112+,113-,114-,115-,116-,117+,118+,119+,120-,121-,122+,123-,124-,125+,127+,128-,129-/m0/s1
> <INCHI_KEY>
RTVMXMYSQQSLGF-NGURBKPLSA-N
> <FORMULA>
C129H221N3O53
> <MOLECULAR_WEIGHT>
2662.155
> <EXACT_MASS>
2660.469028988
> <JCHEM_ACCEPTOR_COUNT>
54
> <JCHEM_ATOM_COUNT>
406
> <JCHEM_AVERAGE_POLARIZABILITY>
279.1959822725483
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
43
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E)-3-{[(2S,3R,5R)-5-[(1E,3R,4S)-5-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,11S)-12-[(1R,3S,5S,7R)-5-[(8S)-9-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4E,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-20-{[(2R,3R,4R,5S,6R)-6-[(1Z,3R,4R)-5-[(1S,3R,5R,7R)-7-{2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl}-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-en-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl}-2,8,9,10,17,18,19-heptahydroxy-14-methylidenehenicosa-3,5,12-trien-1-yl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-en-1-yl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8-hydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-3,4,5-trihydroxyoxan-2-yl]-3,4-dihydroxy-2-methylpent-1-en-1-yl]-3-methyloxolan-2-yl]formamido}-N-(3-hydroxypropyl)prop-2-enamide
> <JCHEM_LOGP>
-11.078545404444567
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
12.303555504633465
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.927768003041646
> <JCHEM_PKA_STRONGEST_BASIC>
9.171437440301315
> <JCHEM_POLAR_SURFACE_AREA>
994.9500000000005
> <JCHEM_REFRACTIVITY>
664.1923000000011
> <JCHEM_ROTATABLE_BOND_COUNT>
77
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-{[(2S,3R,5R)-5-[(1E,3R,4S)-5-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,11S)-12-[(1R,3S,5S,7R)-5-[(8S)-9-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4E,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-20-{[(2R,3R,4R,5S,6R)-6-[(1Z,3R,4R)-5-[(1S,3R,5R,7R)-7-{2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl}-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-en-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl}-2,8,9,10,17,18,19-heptahydroxy-14-methylidenehenicosa-3,5,12-trien-1-yl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-en-1-yl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8-hydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-3,4,5-trihydroxyoxan-2-yl]-3,4-dihydroxy-2-methylpent-1-en-1-yl]-3-methyloxolan-2-yl]formamido}-N-(3-hydroxypropyl)prop-2-enamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0006371 (Neopalytoxin)
RDKit 3D
406416 0 0 0 0 0 0 0 0999 V2000
-1.7544 2.4206 2.8197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7589 1.6494 2.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0006371 (Neopalytoxin)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -1.754 2.421 2.820 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.759 1.649 2.334 0.00 0.00 C+0 HETATM 3 C UNK 0 0.550 2.104 2.627 0.00 0.00 C+0 HETATM 4 C UNK 0 1.683 1.579 2.351 0.00 0.00 C+0 HETATM 5 C UNK 0 1.989 0.374 1.670 0.00 0.00 C+0 HETATM 6 C UNK 0 2.686 -0.666 2.594 0.00 0.00 C+0 HETATM 7 O UNK 0 3.011 -1.746 1.855 0.00 0.00 O+0 HETATM 8 C UNK 0 3.706 -0.031 3.506 0.00 0.00 C+0 HETATM 9 O UNK 0 2.809 0.885 4.227 0.00 0.00 O+0 HETATM 10 C UNK 0 4.119 -1.028 4.532 0.00 0.00 C+0 HETATM 11 O UNK 0 3.894 -0.278 5.819 0.00 0.00 O+0 HETATM 12 C UNK 0 5.559 -1.343 4.705 0.00 0.00 C+0 HETATM 13 C UNK 0 6.453 -1.825 3.722 0.00 0.00 C+0 HETATM 14 C UNK 0 6.305 -2.029 2.445 0.00 0.00 C+0 HETATM 15 C UNK 0 7.398 -2.554 1.596 0.00 0.00 C+0 HETATM 16 C UNK 0 7.229 -2.736 0.333 0.00 0.00 C+0 HETATM 17 C UNK 0 5.949 -2.430 -0.333 0.00 0.00 C+0 HETATM 18 O UNK 0 5.973 -1.056 -0.614 0.00 0.00 O+0 HETATM 19 C UNK 0 5.870 -3.178 -1.645 0.00 0.00 C+0 HETATM 20 C UNK 0 5.946 -4.672 -1.507 0.00 0.00 C+0 HETATM 21 O UNK 0 5.877 -5.185 -2.801 0.00 0.00 O+0 HETATM 22 C UNK 0 5.482 -6.487 -2.850 0.00 0.00 C+0 HETATM 23 C UNK 0 5.927 -7.249 -4.032 0.00 0.00 C+0 HETATM 24 C UNK 0 5.525 -6.826 -5.384 0.00 0.00 C+0 HETATM 25 O UNK 0 4.145 -6.801 -5.624 0.00 0.00 O+0 HETATM 26 C UNK 0 6.290 -5.741 -6.048 0.00 0.00 C+0 HETATM 27 O UNK 0 7.632 -5.861 -5.659 0.00 0.00 O+0 HETATM 28 C UNK 0 5.845 -4.348 -5.886 0.00 0.00 C+0 HETATM 29 C UNK 0 4.462 -4.014 -6.388 0.00 0.00 C+0 HETATM 30 O UNK 0 4.222 -2.678 -6.098 0.00 0.00 O+0 HETATM 31 C UNK 0 5.143 -1.771 -6.544 0.00 0.00 C+0 HETATM 32 C UNK 0 4.518 -0.400 -6.238 0.00 0.00 C+0 HETATM 33 O UNK 0 3.317 -0.241 -6.918 0.00 0.00 O+0 HETATM 34 C UNK 0 5.429 0.745 -6.504 0.00 0.00 C+0 HETATM 35 O UNK 0 6.647 0.634 -5.856 0.00 0.00 O+0 HETATM 36 C UNK 0 4.729 1.989 -5.966 0.00 0.00 C+0 HETATM 37 C UNK 0 5.510 3.247 -6.165 0.00 0.00 C+0 HETATM 38 C UNK 0 4.691 4.382 -5.609 0.00 0.00 C+0 HETATM 39 O UNK 0 3.473 4.333 -6.352 0.00 0.00 O+0 HETATM 40 C UNK 0 5.284 5.706 -6.035 0.00 0.00 C+0 HETATM 41 C UNK 0 4.843 6.874 -5.616 0.00 0.00 C+0 HETATM 42 C UNK 0 5.404 8.130 -6.034 0.00 0.00 C+0 HETATM 43 C UNK 0 6.364 7.842 -7.223 0.00 0.00 C+0 HETATM 44 C UNK 0 5.970 9.161 -5.178 0.00 0.00 C+0 HETATM 45 O UNK 0 4.990 9.626 -4.225 0.00 0.00 O+0 HETATM 46 C UNK 0 7.294 9.140 -4.608 0.00 0.00 C+0 HETATM 47 C UNK 0 7.873 8.270 -3.612 0.00 0.00 C+0 HETATM 48 O UNK 0 9.270 8.665 -3.509 0.00 0.00 O+0 HETATM 49 O UNK 0 7.736 6.949 -3.621 0.00 0.00 O+0 HETATM 50 C UNK 0 8.499 6.263 -2.705 0.00 0.00 C+0 HETATM 51 C UNK 0 7.717 5.330 -1.857 0.00 0.00 C+0 HETATM 52 C UNK 0 6.949 4.218 -2.473 0.00 0.00 C+0 HETATM 53 O UNK 0 7.888 3.449 -3.207 0.00 0.00 O+0 HETATM 54 C UNK 0 6.545 3.241 -1.345 0.00 0.00 C+0 HETATM 55 C UNK 0 5.694 3.861 -0.292 0.00 0.00 C+0 HETATM 56 C UNK 0 4.345 4.300 -0.698 0.00 0.00 C+0 HETATM 57 C UNK 0 3.608 4.934 0.472 0.00 0.00 C+0 HETATM 58 C UNK 0 4.195 6.213 0.952 0.00 0.00 C+0 HETATM 59 C UNK 0 3.404 6.739 2.147 0.00 0.00 C+0 HETATM 60 C UNK 0 1.959 6.815 1.898 0.00 0.00 C+0 HETATM 61 C UNK 0 1.069 7.457 2.901 0.00 0.00 C+0 HETATM 62 C UNK 0 1.405 8.918 3.039 0.00 0.00 C+0 HETATM 63 C UNK 0 0.193 9.794 2.896 0.00 0.00 C+0 HETATM 64 C UNK 0 0.166 10.202 1.409 0.00 0.00 C+0 HETATM 65 C UNK 0 -1.112 9.190 3.220 0.00 0.00 C+0 HETATM 66 C UNK 0 -0.968 7.669 3.519 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.298 7.017 3.499 0.00 0.00 C+0 HETATM 68 O UNK 0 -0.233 7.206 2.458 0.00 0.00 O+0 HETATM 69 C UNK 0 -0.123 7.538 4.718 0.00 0.00 C+0 HETATM 70 C UNK 0 -0.624 6.812 5.897 0.00 0.00 C+0 HETATM 71 C UNK 0 -0.879 5.374 5.866 0.00 0.00 C+0 HETATM 72 C UNK 0 0.308 4.490 5.676 0.00 0.00 C+0 HETATM 73 C UNK 0 -1.692 4.914 7.066 0.00 0.00 C+0 HETATM 74 C UNK 0 -1.860 3.432 7.058 0.00 0.00 C+0 HETATM 75 C UNK 0 -2.809 2.975 8.140 0.00 0.00 C+0 HETATM 76 C UNK 0 -2.850 1.468 8.191 0.00 0.00 C+0 HETATM 77 C UNK 0 -3.910 0.917 9.103 0.00 0.00 C+0 HETATM 78 C UNK 0 -3.669 -0.609 9.092 0.00 0.00 C+0 HETATM 79 O UNK 0 -2.383 -0.698 9.687 0.00 0.00 O+0 HETATM 80 C UNK 0 -4.644 -1.386 9.861 0.00 0.00 C+0 HETATM 81 O UNK 0 -4.109 -2.682 10.055 0.00 0.00 O+0 HETATM 82 C UNK 0 -5.932 -1.640 9.017 0.00 0.00 C+0 HETATM 83 O UNK 0 -6.737 -2.442 9.819 0.00 0.00 O+0 HETATM 84 C UNK 0 -5.556 -2.462 7.816 0.00 0.00 C+0 HETATM 85 O UNK 0 -4.874 -3.599 8.315 0.00 0.00 O+0 HETATM 86 C UNK 0 -6.804 -3.011 7.148 0.00 0.00 C+0 HETATM 87 O UNK 0 -7.594 -3.673 8.071 0.00 0.00 O+0 HETATM 88 C UNK 0 -6.385 -4.028 6.088 0.00 0.00 C+0 HETATM 89 O UNK 0 -5.692 -5.088 6.605 0.00 0.00 O+0 HETATM 90 C UNK 0 -5.891 -6.250 5.859 0.00 0.00 C+0 HETATM 91 C UNK 0 -4.983 -7.343 6.356 0.00 0.00 C+0 HETATM 92 C UNK 0 -3.522 -6.958 6.251 0.00 0.00 C+0 HETATM 93 O UNK 0 -3.063 -6.710 4.995 0.00 0.00 O+0 HETATM 94 C UNK 0 -2.679 -7.976 6.955 0.00 0.00 C+0 HETATM 95 O UNK 0 -3.244 -8.257 8.245 0.00 0.00 O+0 HETATM 96 C UNK 0 -1.309 -7.451 7.321 0.00 0.00 C+0 HETATM 97 C UNK 0 -0.429 -8.325 8.137 0.00 0.00 C+0 HETATM 98 C UNK 0 -0.945 -6.277 6.882 0.00 0.00 C+0 HETATM 99 C UNK 0 0.392 -5.695 7.213 0.00 0.00 C+0 HETATM 100 C UNK 0 1.310 -5.587 6.039 0.00 0.00 C+0 HETATM 101 C UNK 0 0.992 -4.193 5.505 0.00 0.00 C+0 HETATM 102 C UNK 0 0.182 -4.374 4.253 0.00 0.00 C+0 HETATM 103 C UNK 0 0.217 -3.538 6.576 0.00 0.00 C+0 HETATM 104 C UNK 0 -1.095 -3.005 6.268 0.00 0.00 C+0 HETATM 105 O UNK 0 -2.081 -3.263 7.004 0.00 0.00 O+0 HETATM 106 N UNK 0 -1.324 -2.187 5.136 0.00 0.00 N+0 HETATM 107 C UNK 0 -2.642 -1.714 4.861 0.00 0.00 C+0 HETATM 108 C UNK 0 -2.999 -0.470 4.796 0.00 0.00 C+0 HETATM 109 C UNK 0 -4.361 -0.056 4.508 0.00 0.00 C+0 HETATM 110 O UNK 0 -5.221 -0.982 4.298 0.00 0.00 O+0 HETATM 111 N UNK 0 -4.744 1.308 4.459 0.00 0.00 N+0 HETATM 112 C UNK 0 -6.093 1.733 4.174 0.00 0.00 C+0 HETATM 113 C UNK 0 -6.581 1.256 2.824 0.00 0.00 C+0 HETATM 114 C UNK 0 -8.006 1.766 2.661 0.00 0.00 C+0 HETATM 115 O UNK 0 -8.837 1.279 3.655 0.00 0.00 O+0 HETATM 116 O UNK 0 0.224 -4.392 7.687 0.00 0.00 O+0 HETATM 117 C UNK 0 -5.856 -5.958 4.413 0.00 0.00 C+0 HETATM 118 O UNK 0 -4.827 -5.078 4.014 0.00 0.00 O+0 HETATM 119 C UNK 0 -7.144 -5.219 4.034 0.00 0.00 C+0 HETATM 120 O UNK 0 -8.130 -6.138 3.696 0.00 0.00 O+0 HETATM 121 C UNK 0 -7.542 -4.378 5.237 0.00 0.00 C+0 HETATM 122 O UNK 0 -8.079 -3.200 4.718 0.00 0.00 O+0 HETATM 123 O UNK 0 1.031 6.877 4.166 0.00 0.00 O+0 HETATM 124 C UNK 0 9.257 7.158 -1.718 0.00 0.00 C+0 HETATM 125 O UNK 0 9.557 6.331 -0.582 0.00 0.00 O+0 HETATM 126 C UNK 0 8.498 8.356 -1.282 0.00 0.00 C+0 HETATM 127 O UNK 0 9.308 9.485 -1.101 0.00 0.00 O+0 HETATM 128 C UNK 0 7.331 8.698 -2.179 0.00 0.00 C+0 HETATM 129 O UNK 0 7.134 10.051 -2.216 0.00 0.00 O+0 HETATM 130 C UNK 0 5.221 -1.901 -8.044 0.00 0.00 C+0 HETATM 131 C UNK 0 4.119 -2.839 -8.499 0.00 0.00 C+0 HETATM 132 O UNK 0 3.965 -2.869 -9.861 0.00 0.00 O+0 HETATM 133 C UNK 0 4.327 -4.229 -7.889 0.00 0.00 C+0 HETATM 134 O UNK 0 3.167 -4.955 -8.171 0.00 0.00 O+0 HETATM 135 C UNK 0 3.995 -6.525 -2.598 0.00 0.00 C+0 HETATM 136 O UNK 0 3.611 -7.864 -2.538 0.00 0.00 O+0 HETATM 137 C UNK 0 3.706 -5.788 -1.324 0.00 0.00 C+0 HETATM 138 O UNK 0 2.789 -4.731 -1.503 0.00 0.00 O+0 HETATM 139 C UNK 0 4.928 -5.283 -0.601 0.00 0.00 C+0 HETATM 140 O UNK 0 5.460 -6.310 0.210 0.00 0.00 O+0 HETATM 141 C UNK 0 -1.216 0.491 1.587 0.00 0.00 C+0 HETATM 142 C UNK 0 -1.168 0.641 0.073 0.00 0.00 C+0 HETATM 143 C UNK 0 -2.006 1.817 -0.287 0.00 0.00 C+0 HETATM 144 O UNK 0 -3.321 1.735 0.094 0.00 0.00 O+0 HETATM 145 C UNK 0 -1.993 2.237 -1.731 0.00 0.00 C+0 HETATM 146 O UNK 0 -0.759 2.227 -2.334 0.00 0.00 O+0 HETATM 147 C UNK 0 -3.144 1.728 -2.539 0.00 0.00 C+0 HETATM 148 O UNK 0 -2.931 0.415 -2.922 0.00 0.00 O+0 HETATM 149 C UNK 0 -3.470 2.546 -3.761 0.00 0.00 C+0 HETATM 150 C UNK 0 -3.842 3.974 -3.384 0.00 0.00 C+0 HETATM 151 C UNK 0 -4.623 1.935 -4.517 0.00 0.00 C+0 HETATM 152 C UNK 0 -4.948 2.724 -5.785 0.00 0.00 C+0 HETATM 153 O UNK 0 -3.831 2.694 -6.571 0.00 0.00 O+0 HETATM 154 C UNK 0 -3.938 2.155 -7.828 0.00 0.00 C+0 HETATM 155 C UNK 0 -2.680 2.561 -8.553 0.00 0.00 C+0 HETATM 156 C UNK 0 -1.987 1.737 -9.258 0.00 0.00 C+0 HETATM 157 C UNK 0 -2.300 0.328 -9.462 0.00 0.00 C+0 HETATM 158 O UNK 0 -2.916 0.147 -10.732 0.00 0.00 O+0 HETATM 159 C UNK 0 -0.967 -0.423 -9.512 0.00 0.00 C+0 HETATM 160 O UNK 0 -1.253 -1.764 -9.792 0.00 0.00 O+0 HETATM 161 C UNK 0 -0.276 -0.300 -8.176 0.00 0.00 C+0 HETATM 162 C UNK 0 -1.152 -0.925 -7.062 0.00 0.00 C+0 HETATM 163 C UNK 0 -0.416 -0.797 -5.787 0.00 0.00 C+0 HETATM 164 C UNK 0 -0.475 -2.053 -4.951 0.00 0.00 C+0 HETATM 165 C UNK 0 -0.124 -3.185 -5.934 0.00 0.00 C+0 HETATM 166 C UNK 0 -1.436 -3.204 -6.680 0.00 0.00 C+0 HETATM 167 O UNK 0 -1.502 -2.147 -7.517 0.00 0.00 O+0 HETATM 168 C UNK 0 -2.414 -3.068 -5.492 0.00 0.00 C+0 HETATM 169 C UNK 0 -2.654 -4.473 -5.042 0.00 0.00 C+0 HETATM 170 C UNK 0 -3.526 -4.776 -3.920 0.00 0.00 C+0 HETATM 171 C UNK 0 -4.970 -4.446 -4.007 0.00 0.00 C+0 HETATM 172 O UNK 0 -5.613 -4.864 -2.819 0.00 0.00 O+0 HETATM 173 C UNK 0 -6.565 -3.966 -2.471 0.00 0.00 C+0 HETATM 174 C UNK 0 -7.858 -4.711 -2.129 0.00 0.00 C+0 HETATM 175 N UNK 0 -8.894 -3.794 -1.752 0.00 0.00 N+0 HETATM 176 C UNK 0 -6.790 -3.023 -3.598 0.00 0.00 C+0 HETATM 177 C UNK 0 -5.369 -3.052 -4.243 0.00 0.00 C+0 HETATM 178 O UNK 0 -4.617 -2.173 -3.502 0.00 0.00 O+0 HETATM 179 O UNK 0 -1.760 -2.300 -4.564 0.00 0.00 O+0 HETATM 180 C UNK 0 -5.069 2.757 -8.624 0.00 0.00 C+0 HETATM 181 O UNK 0 -5.165 2.033 -9.826 0.00 0.00 O+0 HETATM 182 C UNK 0 -6.338 2.695 -7.839 0.00 0.00 C+0 HETATM 183 O UNK 0 -6.929 3.971 -7.747 0.00 0.00 O+0 HETATM 184 C UNK 0 -6.123 2.094 -6.496 0.00 0.00 C+0 HETATM 185 O UNK 0 -5.906 0.729 -6.584 0.00 0.00 O+0 HETATM 186 H UNK 0 -1.674 3.312 3.384 0.00 0.00 H+0 HETATM 187 H UNK 0 -2.786 2.098 2.616 0.00 0.00 H+0 HETATM 188 H UNK 0 0.631 3.096 3.192 0.00 0.00 H+0 HETATM 189 H UNK 0 2.595 2.202 2.649 0.00 0.00 H+0 HETATM 190 H UNK 0 1.236 -0.207 1.157 0.00 0.00 H+0 HETATM 191 H UNK 0 2.832 0.621 0.925 0.00 0.00 H+0 HETATM 192 H UNK 0 1.858 -1.012 3.311 0.00 0.00 H+0 HETATM 193 H UNK 0 3.150 -2.556 2.378 0.00 0.00 H+0 HETATM 194 H UNK 0 4.442 0.594 3.063 0.00 0.00 H+0 HETATM 195 H UNK 0 2.336 0.331 4.901 0.00 0.00 H+0 HETATM 196 H UNK 0 3.406 -1.840 4.619 0.00 0.00 H+0 HETATM 197 H UNK 0 3.791 -0.998 6.494 0.00 0.00 H+0 HETATM 198 H UNK 0 6.062 -0.408 5.207 0.00 0.00 H+0 HETATM 199 H UNK 0 5.566 -2.027 5.656 0.00 0.00 H+0 HETATM 200 H UNK 0 7.490 -2.087 4.086 0.00 0.00 H+0 HETATM 201 H UNK 0 5.386 -1.798 1.959 0.00 0.00 H+0 HETATM 202 H UNK 0 8.332 -2.774 2.080 0.00 0.00 H+0 HETATM 203 H UNK 0 8.068 -3.134 -0.260 0.00 0.00 H+0 HETATM 204 H UNK 0 5.047 -2.641 0.247 0.00 0.00 H+0 HETATM 205 H UNK 0 6.115 -0.842 -1.564 0.00 0.00 H+0 HETATM 206 H UNK 0 6.789 -2.869 -2.228 0.00 0.00 H+0 HETATM 207 H UNK 0 5.002 -2.830 -2.240 0.00 0.00 H+0 HETATM 208 H UNK 0 6.947 -4.930 -1.107 0.00 0.00 H+0 HETATM 209 H UNK 0 5.939 -7.007 -1.955 0.00 0.00 H+0 HETATM 210 H UNK 0 7.058 -7.241 -4.014 0.00 0.00 H+0 HETATM 211 H UNK 0 5.687 -8.338 -3.873 0.00 0.00 H+0 HETATM 212 H UNK 0 5.815 -7.758 -6.035 0.00 0.00 H+0 HETATM 213 H UNK 0 3.727 -7.679 -5.470 0.00 0.00 H+0 HETATM 214 H UNK 0 6.350 -5.915 -7.178 0.00 0.00 H+0 HETATM 215 H UNK 0 7.906 -6.801 -5.819 0.00 0.00 H+0 HETATM 216 H UNK 0 6.530 -3.751 -6.607 0.00 0.00 H+0 HETATM 217 H UNK 0 5.981 -3.831 -4.952 0.00 0.00 H+0 HETATM 218 H UNK 0 3.653 -4.580 -5.903 0.00 0.00 H+0 HETATM 219 H UNK 0 6.101 -1.880 -6.021 0.00 0.00 H+0 HETATM 220 H UNK 0 4.229 -0.364 -5.145 0.00 0.00 H+0 HETATM 221 H UNK 0 3.436 0.412 -7.649 0.00 0.00 H+0 HETATM 222 H UNK 0 5.621 0.869 -7.593 0.00 0.00 H+0 HETATM 223 H UNK 0 7.339 1.098 -6.386 0.00 0.00 H+0 HETATM 224 H UNK 0 4.454 1.827 -4.921 0.00 0.00 H+0 HETATM 225 H UNK 0 3.760 2.143 -6.526 0.00 0.00 H+0 HETATM 226 H UNK 0 6.476 3.122 -5.627 0.00 0.00 H+0 HETATM 227 H UNK 0 5.773 3.399 -7.224 0.00 0.00 H+0 HETATM 228 H UNK 0 4.426 4.337 -4.583 0.00 0.00 H+0 HETATM 229 H UNK 0 3.138 5.215 -6.574 0.00 0.00 H+0 HETATM 230 H UNK 0 6.126 5.689 -6.728 0.00 0.00 H+0 HETATM 231 H UNK 0 3.999 6.855 -4.912 0.00 0.00 H+0 HETATM 232 H UNK 0 4.522 8.629 -6.645 0.00 0.00 H+0 HETATM 233 H UNK 0 6.567 8.825 -7.716 0.00 0.00 H+0 HETATM 234 H UNK 0 7.256 7.318 -6.913 0.00 0.00 H+0 HETATM 235 H UNK 0 5.789 7.240 -7.935 0.00 0.00 H+0 HETATM 236 H UNK 0 5.974 10.121 -5.875 0.00 0.00 H+0 HETATM 237 H UNK 0 4.476 8.803 -4.017 0.00 0.00 H+0 HETATM 238 H UNK 0 7.487 10.228 -4.186 0.00 0.00 H+0 HETATM 239 H UNK 0 8.069 9.226 -5.490 0.00 0.00 H+0 HETATM 240 H UNK 0 9.585 8.589 -4.438 0.00 0.00 H+0 HETATM 241 H UNK 0 9.296 5.737 -3.296 0.00 0.00 H+0 HETATM 242 H UNK 0 6.966 5.896 -1.213 0.00 0.00 H+0 HETATM 243 H UNK 0 8.406 4.909 -1.042 0.00 0.00 H+0 HETATM 244 H UNK 0 6.090 4.447 -3.045 0.00 0.00 H+0 HETATM 245 H UNK 0 8.248 3.933 -3.967 0.00 0.00 H+0 HETATM 246 H UNK 0 7.453 2.828 -0.892 0.00 0.00 H+0 HETATM 247 H UNK 0 5.995 2.439 -1.842 0.00 0.00 H+0 HETATM 248 H UNK 0 5.555 3.062 0.496 0.00 0.00 H+0 HETATM 249 H UNK 0 6.246 4.666 0.276 0.00 0.00 H+0 HETATM 250 H UNK 0 4.311 4.938 -1.594 0.00 0.00 H+0 HETATM 251 H UNK 0 3.723 3.396 -0.964 0.00 0.00 H+0 HETATM 252 H UNK 0 3.526 4.227 1.322 0.00 0.00 H+0 HETATM 253 H UNK 0 2.551 5.157 0.165 0.00 0.00 H+0 HETATM 254 H UNK 0 5.210 5.976 1.380 0.00 0.00 H+0 HETATM 255 H UNK 0 4.290 6.983 0.148 0.00 0.00 H+0 HETATM 256 H UNK 0 3.885 7.695 2.436 0.00 0.00 H+0 HETATM 257 H UNK 0 3.624 6.032 3.001 0.00 0.00 H+0 HETATM 258 H UNK 0 1.780 7.323 0.899 0.00 0.00 H+0 HETATM 259 H UNK 0 1.565 5.766 1.725 0.00 0.00 H+0 HETATM 260 H UNK 0 1.853 9.094 4.023 0.00 0.00 H+0 HETATM 261 H UNK 0 2.187 9.167 2.289 0.00 0.00 H+0 HETATM 262 H UNK 0 0.284 10.756 3.449 0.00 0.00 H+0 HETATM 263 H UNK 0 -0.758 10.698 1.126 0.00 0.00 H+0 HETATM 264 H UNK 0 1.086 10.774 1.164 0.00 0.00 H+0 HETATM 265 H UNK 0 0.293 9.222 0.860 0.00 0.00 H+0 HETATM 266 H UNK 0 -1.800 9.233 2.354 0.00 0.00 H+0 HETATM 267 H UNK 0 -1.583 9.682 4.097 0.00 0.00 H+0 HETATM 268 H UNK 0 -2.324 6.033 2.940 0.00 0.00 H+0 HETATM 269 H UNK 0 -2.862 6.975 4.422 0.00 0.00 H+0 HETATM 270 H UNK 0 -2.938 7.669 2.814 0.00 0.00 H+0 HETATM 271 H UNK 0 0.262 8.518 5.057 0.00 0.00 H+0 HETATM 272 H UNK 0 0.172 6.973 6.705 0.00 0.00 H+0 HETATM 273 H UNK 0 -1.477 7.410 6.324 0.00 0.00 H+0 HETATM 274 H UNK 0 -1.524 5.110 4.928 0.00 0.00 H+0 HETATM 275 H UNK 0 1.020 4.574 6.538 0.00 0.00 H+0 HETATM 276 H UNK 0 0.857 4.778 4.771 0.00 0.00 H+0 HETATM 277 H UNK 0 -0.004 3.430 5.515 0.00 0.00 H+0 HETATM 278 H UNK 0 -2.645 5.468 7.102 0.00 0.00 H+0 HETATM 279 H UNK 0 -1.123 5.228 7.974 0.00 0.00 H+0 HETATM 280 H UNK 0 -2.120 3.036 6.056 0.00 0.00 H+0 HETATM 281 H UNK 0 -0.867 2.958 7.316 0.00 0.00 H+0 HETATM 282 H UNK 0 -3.791 3.441 8.017 0.00 0.00 H+0 HETATM 283 H UNK 0 -2.394 3.334 9.105 0.00 0.00 H+0 HETATM 284 H UNK 0 -2.888 1.037 7.179 0.00 0.00 H+0 HETATM 285 H UNK 0 -1.871 1.105 8.619 0.00 0.00 H+0 HETATM 286 H UNK 0 -4.886 1.189 8.707 0.00 0.00 H+0 HETATM 287 H UNK 0 -3.707 1.242 10.141 0.00 0.00 H+0 HETATM 288 H UNK 0 -3.528 -0.970 8.073 0.00 0.00 H+0 HETATM 289 H UNK 0 -2.557 -0.496 10.660 0.00 0.00 H+0 HETATM 290 H UNK 0 -4.878 -0.964 10.827 0.00 0.00 H+0 HETATM 291 H UNK 0 -3.273 -2.548 10.525 0.00 0.00 H+0 HETATM 292 H UNK 0 -6.443 -0.729 8.755 0.00 0.00 H+0 HETATM 293 H UNK 0 -7.666 -2.143 9.881 0.00 0.00 H+0 HETATM 294 H UNK 0 -4.881 -1.987 7.100 0.00 0.00 H+0 HETATM 295 H UNK 0 -5.529 -4.214 8.759 0.00 0.00 H+0 HETATM 296 H UNK 0 -7.379 -2.189 6.707 0.00 0.00 H+0 HETATM 297 H UNK 0 -8.368 -4.107 7.684 0.00 0.00 H+0 HETATM 298 H UNK 0 -5.653 -3.455 5.440 0.00 0.00 H+0 HETATM 299 H UNK 0 -6.941 -6.585 6.110 0.00 0.00 H+0 HETATM 300 H UNK 0 -5.208 -7.519 7.408 0.00 0.00 H+0 HETATM 301 H UNK 0 -5.141 -8.274 5.797 0.00 0.00 H+0 HETATM 302 H UNK 0 -3.400 -5.979 6.824 0.00 0.00 H+0 HETATM 303 H UNK 0 -2.473 -7.462 4.705 0.00 0.00 H+0 HETATM 304 H UNK 0 -2.621 -8.956 6.446 0.00 0.00 H+0 HETATM 305 H UNK 0 -3.109 -9.219 8.465 0.00 0.00 H+0 HETATM 306 H UNK 0 -0.992 -9.219 8.481 0.00 0.00 H+0 HETATM 307 H UNK 0 0.423 -8.724 7.551 0.00 0.00 H+0 HETATM 308 H UNK 0 -0.091 -7.817 9.068 0.00 0.00 H+0 HETATM 309 H UNK 0 -1.572 -5.676 6.245 0.00 0.00 H+0 HETATM 310 H UNK 0 0.879 -6.258 8.036 0.00 0.00 H+0 HETATM 311 H UNK 0 1.148 -6.328 5.245 0.00 0.00 H+0 HETATM 312 H UNK 0 2.382 -5.585 6.345 0.00 0.00 H+0 HETATM 313 H UNK 0 1.942 -3.632 5.298 0.00 0.00 H+0 HETATM 314 H UNK 0 -0.890 -4.345 4.432 0.00 0.00 H+0 HETATM 315 H UNK 0 0.379 -5.409 3.833 0.00 0.00 H+0 HETATM 316 H UNK 0 0.527 -3.704 3.431 0.00 0.00 H+0 HETATM 317 H UNK 0 0.834 -2.646 6.936 0.00 0.00 H+0 HETATM 318 H UNK 0 -0.592 -1.879 4.457 0.00 0.00 H+0 HETATM 319 H UNK 0 -3.404 -2.490 4.698 0.00 0.00 H+0 HETATM 320 H UNK 0 -2.245 0.316 4.962 0.00 0.00 H+0 HETATM 321 H UNK 0 -4.019 2.024 4.647 0.00 0.00 H+0 HETATM 322 H UNK 0 -6.822 1.372 4.926 0.00 0.00 H+0 HETATM 323 H UNK 0 -6.130 2.836 4.174 0.00 0.00 H+0 HETATM 324 H UNK 0 -6.650 0.161 2.871 0.00 0.00 H+0 HETATM 325 H UNK 0 -6.013 1.636 1.973 0.00 0.00 H+0 HETATM 326 H UNK 0 -7.979 2.877 2.771 0.00 0.00 H+0 HETATM 327 H UNK 0 -8.403 1.502 1.649 0.00 0.00 H+0 HETATM 328 H UNK 0 -8.945 1.948 4.367 0.00 0.00 H+0 HETATM 329 H UNK 0 -5.852 -6.870 3.769 0.00 0.00 H+0 HETATM 330 H UNK 0 -4.607 -5.332 3.083 0.00 0.00 H+0 HETATM 331 H UNK 0 -6.956 -4.582 3.137 0.00 0.00 H+0 HETATM 332 H UNK 0 -7.882 -6.449 2.765 0.00 0.00 H+0 HETATM 333 H UNK 0 -8.376 -4.870 5.798 0.00 0.00 H+0 HETATM 334 H UNK 0 -7.513 -2.797 4.045 0.00 0.00 H+0 HETATM 335 H UNK 0 10.228 7.409 -2.140 0.00 0.00 H+0 HETATM 336 H UNK 0 8.985 6.651 0.156 0.00 0.00 H+0 HETATM 337 H UNK 0 8.048 8.128 -0.275 0.00 0.00 H+0 HETATM 338 H UNK 0 10.248 9.139 -1.190 0.00 0.00 H+0 HETATM 339 H UNK 0 6.465 8.084 -1.986 0.00 0.00 H+0 HETATM 340 H UNK 0 8.013 10.508 -2.185 0.00 0.00 H+0 HETATM 341 H UNK 0 6.218 -2.266 -8.363 0.00 0.00 H+0 HETATM 342 H UNK 0 5.075 -0.884 -8.479 0.00 0.00 H+0 HETATM 343 H UNK 0 3.179 -2.444 -8.043 0.00 0.00 H+0 HETATM 344 H UNK 0 4.608 -3.560 -10.217 0.00 0.00 H+0 HETATM 345 H UNK 0 5.180 -4.739 -8.332 0.00 0.00 H+0 HETATM 346 H UNK 0 2.531 -4.877 -7.416 0.00 0.00 H+0 HETATM 347 H UNK 0 3.418 -6.026 -3.400 0.00 0.00 H+0 HETATM 348 H UNK 0 2.721 -7.934 -2.068 0.00 0.00 H+0 HETATM 349 H UNK 0 3.197 -6.481 -0.623 0.00 0.00 H+0 HETATM 350 H UNK 0 3.031 -3.934 -0.992 0.00 0.00 H+0 HETATM 351 H UNK 0 4.580 -4.523 0.115 0.00 0.00 H+0 HETATM 352 H UNK 0 4.781 -6.478 0.915 0.00 0.00 H+0 HETATM 353 H UNK 0 -0.825 -0.495 1.908 0.00 0.00 H+0 HETATM 354 H UNK 0 -2.340 0.363 1.803 0.00 0.00 H+0 HETATM 355 H UNK 0 -1.690 -0.277 -0.328 0.00 0.00 H+0 HETATM 356 H UNK 0 -0.174 0.668 -0.363 0.00 0.00 H+0 HETATM 357 H UNK 0 -1.580 2.687 0.332 0.00 0.00 H+0 HETATM 358 H UNK 0 -3.728 2.623 0.161 0.00 0.00 H+0 HETATM 359 H UNK 0 -2.213 3.382 -1.653 0.00 0.00 H+0 HETATM 360 H UNK 0 -0.118 2.700 -1.748 0.00 0.00 H+0 HETATM 361 H UNK 0 -4.052 1.805 -1.871 0.00 0.00 H+0 HETATM 362 H UNK 0 -2.769 0.287 -3.865 0.00 0.00 H+0 HETATM 363 H UNK 0 -2.578 2.613 -4.423 0.00 0.00 H+0 HETATM 364 H UNK 0 -3.775 4.165 -2.293 0.00 0.00 H+0 HETATM 365 H UNK 0 -3.336 4.725 -4.006 0.00 0.00 H+0 HETATM 366 H UNK 0 -4.952 4.076 -3.591 0.00 0.00 H+0 HETATM 367 H UNK 0 -5.540 2.036 -3.860 0.00 0.00 H+0 HETATM 368 H UNK 0 -4.478 0.878 -4.758 0.00 0.00 H+0 HETATM 369 H UNK 0 -5.202 3.764 -5.456 0.00 0.00 H+0 HETATM 370 H UNK 0 -4.074 1.074 -7.842 0.00 0.00 H+0 HETATM 371 H UNK 0 -2.422 3.621 -8.418 0.00 0.00 H+0 HETATM 372 H UNK 0 -1.071 2.125 -9.760 0.00 0.00 H+0 HETATM 373 H UNK 0 -2.921 -0.183 -8.749 0.00 0.00 H+0 HETATM 374 H UNK 0 -3.589 -0.568 -10.683 0.00 0.00 H+0 HETATM 375 H UNK 0 -0.355 0.064 -10.285 0.00 0.00 H+0 HETATM 376 H UNK 0 -0.429 -2.278 -10.038 0.00 0.00 H+0 HETATM 377 H UNK 0 0.642 -0.918 -8.223 0.00 0.00 H+0 HETATM 378 H UNK 0 -0.066 0.763 -7.971 0.00 0.00 H+0 HETATM 379 H UNK 0 -2.038 -0.215 -6.987 0.00 0.00 H+0 HETATM 380 H UNK 0 0.669 -0.544 -5.994 0.00 0.00 H+0 HETATM 381 H UNK 0 -0.813 0.045 -5.176 0.00 0.00 H+0 HETATM 382 H UNK 0 0.253 -2.032 -4.122 0.00 0.00 H+0 HETATM 383 H UNK 0 0.705 -2.779 -6.549 0.00 0.00 H+0 HETATM 384 H UNK 0 0.128 -4.107 -5.414 0.00 0.00 H+0 HETATM 385 H UNK 0 -1.606 -4.164 -7.211 0.00 0.00 H+0 HETATM 386 H UNK 0 -3.349 -2.624 -5.850 0.00 0.00 H+0 HETATM 387 H UNK 0 -2.974 -5.102 -5.932 0.00 0.00 H+0 HETATM 388 H UNK 0 -1.621 -4.937 -4.826 0.00 0.00 H+0 HETATM 389 H UNK 0 -3.501 -5.921 -3.791 0.00 0.00 H+0 HETATM 390 H UNK 0 -3.083 -4.426 -2.934 0.00 0.00 H+0 HETATM 391 H UNK 0 -5.459 -5.082 -4.802 0.00 0.00 H+0 HETATM 392 H UNK 0 -6.337 -3.353 -1.562 0.00 0.00 H+0 HETATM 393 H UNK 0 -7.654 -5.380 -1.257 0.00 0.00 H+0 HETATM 394 H UNK 0 -8.230 -5.281 -3.002 0.00 0.00 H+0 HETATM 395 H UNK 0 -8.853 -3.466 -0.782 0.00 0.00 H+0 HETATM 396 H UNK 0 -9.143 -3.095 -2.462 0.00 0.00 H+0 HETATM 397 H UNK 0 -7.023 -2.000 -3.256 0.00 0.00 H+0 HETATM 398 H UNK 0 -7.495 -3.427 -4.352 0.00 0.00 H+0 HETATM 399 H UNK 0 -5.494 -2.773 -5.314 0.00 0.00 H+0 HETATM 400 H UNK 0 -4.878 -2.288 -2.552 0.00 0.00 H+0 HETATM 401 H UNK 0 -4.820 3.798 -8.955 0.00 0.00 H+0 HETATM 402 H UNK 0 -5.614 2.585 -10.523 0.00 0.00 H+0 HETATM 403 H UNK 0 -7.056 2.070 -8.443 0.00 0.00 H+0 HETATM 404 H UNK 0 -7.429 4.112 -8.584 0.00 0.00 H+0 HETATM 405 H UNK 0 -7.052 2.215 -5.851 0.00 0.00 H+0 HETATM 406 H UNK 0 -6.543 0.200 -6.050 0.00 0.00 H+0 CONECT 1 2 186 187 CONECT 2 1 3 141 CONECT 3 2 4 188 CONECT 4 3 5 189 CONECT 5 4 6 190 191 CONECT 6 5 7 8 192 CONECT 7 6 193 CONECT 8 6 9 10 194 CONECT 9 8 195 CONECT 10 8 11 12 196 CONECT 11 10 197 CONECT 12 10 13 198 199 CONECT 13 12 14 200 CONECT 14 13 15 201 CONECT 15 14 16 202 CONECT 16 15 17 203 CONECT 17 16 18 19 204 CONECT 18 17 205 CONECT 19 17 20 206 207 CONECT 20 19 21 139 208 CONECT 21 20 22 CONECT 22 21 23 135 209 CONECT 23 22 24 210 211 CONECT 24 23 25 26 212 CONECT 25 24 213 CONECT 26 24 27 28 214 CONECT 27 26 215 CONECT 28 26 29 216 217 CONECT 29 28 30 133 218 CONECT 30 29 31 CONECT 31 30 32 130 219 CONECT 32 31 33 34 220 CONECT 33 32 221 CONECT 34 32 35 36 222 CONECT 35 34 223 CONECT 36 34 37 224 225 CONECT 37 36 38 226 227 CONECT 38 37 39 40 228 CONECT 39 38 229 CONECT 40 38 41 230 CONECT 41 40 42 231 CONECT 42 41 43 44 232 CONECT 43 42 233 234 235 CONECT 44 42 45 46 236 CONECT 45 44 237 CONECT 46 44 47 238 239 CONECT 47 46 48 49 128 CONECT 48 47 240 CONECT 49 47 50 CONECT 50 49 51 124 241 CONECT 51 50 52 242 243 CONECT 52 51 53 54 244 CONECT 53 52 245 CONECT 54 52 55 246 247 CONECT 55 54 56 248 249 CONECT 56 55 57 250 251 CONECT 57 56 58 252 253 CONECT 58 57 59 254 255 CONECT 59 58 60 256 257 CONECT 60 59 61 258 259 CONECT 61 60 62 68 123 CONECT 62 61 63 260 261 CONECT 63 62 64 65 262 CONECT 64 63 263 264 265 CONECT 65 63 66 266 267 CONECT 66 65 67 68 69 CONECT 67 66 268 269 270 CONECT 68 66 61 CONECT 69 66 70 123 271 CONECT 70 69 71 272 273 CONECT 71 70 72 73 274 CONECT 72 71 275 276 277 CONECT 73 71 74 278 279 CONECT 74 73 75 280 281 CONECT 75 74 76 282 283 CONECT 76 75 77 284 285 CONECT 77 76 78 286 287 CONECT 78 77 79 80 288 CONECT 79 78 289 CONECT 80 78 81 82 290 CONECT 81 80 291 CONECT 82 80 83 84 292 CONECT 83 82 293 CONECT 84 82 85 86 294 CONECT 85 84 295 CONECT 86 84 87 88 296 CONECT 87 86 297 CONECT 88 86 89 121 298 CONECT 89 88 90 CONECT 90 89 91 117 299 CONECT 91 90 92 300 301 CONECT 92 91 93 94 302 CONECT 93 92 303 CONECT 94 92 95 96 304 CONECT 95 94 305 CONECT 96 94 97 98 CONECT 97 96 306 307 308 CONECT 98 96 99 309 CONECT 99 98 100 116 310 CONECT 100 99 101 311 312 CONECT 101 100 102 103 313 CONECT 102 101 314 315 316 CONECT 103 101 104 116 317 CONECT 104 103 105 106 CONECT 105 104 CONECT 106 104 107 318 CONECT 107 106 108 319 CONECT 108 107 109 320 CONECT 109 108 110 111 CONECT 110 109 CONECT 111 109 112 321 CONECT 112 111 113 322 323 CONECT 113 112 114 324 325 CONECT 114 113 115 326 327 CONECT 115 114 328 CONECT 116 103 99 CONECT 117 90 118 119 329 CONECT 118 117 330 CONECT 119 117 120 121 331 CONECT 120 119 332 CONECT 121 119 122 88 333 CONECT 122 121 334 CONECT 123 69 61 CONECT 124 50 125 126 335 CONECT 125 124 336 CONECT 126 124 127 128 337 CONECT 127 126 338 CONECT 128 126 129 47 339 CONECT 129 128 340 CONECT 130 31 131 341 342 CONECT 131 130 132 133 343 CONECT 132 131 344 CONECT 133 131 134 29 345 CONECT 134 133 346 CONECT 135 22 136 137 347 CONECT 136 135 348 CONECT 137 135 138 139 349 CONECT 138 137 350 CONECT 139 137 140 20 351 CONECT 140 139 352 CONECT 141 2 142 353 354 CONECT 142 141 143 355 356 CONECT 143 142 144 145 357 CONECT 144 143 358 CONECT 145 143 146 147 359 CONECT 146 145 360 CONECT 147 145 148 149 361 CONECT 148 147 362 CONECT 149 147 150 151 363 CONECT 150 149 364 365 366 CONECT 151 149 152 367 368 CONECT 152 151 153 184 369 CONECT 153 152 154 CONECT 154 153 155 180 370 CONECT 155 154 156 371 CONECT 156 155 157 372 CONECT 157 156 158 159 373 CONECT 158 157 374 CONECT 159 157 160 161 375 CONECT 160 159 376 CONECT 161 159 162 377 378 CONECT 162 161 163 167 379 CONECT 163 162 164 380 381 CONECT 164 163 165 179 382 CONECT 165 164 166 383 384 CONECT 166 165 167 168 385 CONECT 167 166 162 CONECT 168 166 169 179 386 CONECT 169 168 170 387 388 CONECT 170 169 171 389 390 CONECT 171 170 172 177 391 CONECT 172 171 173 CONECT 173 172 174 176 392 CONECT 174 173 175 393 394 CONECT 175 174 395 396 CONECT 176 173 177 397 398 CONECT 177 176 178 171 399 CONECT 178 177 400 CONECT 179 168 164 CONECT 180 154 181 182 401 CONECT 181 180 402 CONECT 182 180 183 184 403 CONECT 183 182 404 CONECT 184 182 185 152 405 CONECT 185 184 406 CONECT 186 1 CONECT 187 1 CONECT 188 3 CONECT 189 4 CONECT 190 5 CONECT 191 5 CONECT 192 6 CONECT 193 7 CONECT 194 8 CONECT 195 9 CONECT 196 10 CONECT 197 11 CONECT 198 12 CONECT 199 12 CONECT 200 13 CONECT 201 14 CONECT 202 15 CONECT 203 16 CONECT 204 17 CONECT 205 18 CONECT 206 19 CONECT 207 19 CONECT 208 20 CONECT 209 22 CONECT 210 23 CONECT 211 23 CONECT 212 24 CONECT 213 25 CONECT 214 26 CONECT 215 27 CONECT 216 28 CONECT 217 28 CONECT 218 29 CONECT 219 31 CONECT 220 32 CONECT 221 33 CONECT 222 34 CONECT 223 35 CONECT 224 36 CONECT 225 36 CONECT 226 37 CONECT 227 37 CONECT 228 38 CONECT 229 39 CONECT 230 40 CONECT 231 41 CONECT 232 42 CONECT 233 43 CONECT 234 43 CONECT 235 43 CONECT 236 44 CONECT 237 45 CONECT 238 46 CONECT 239 46 CONECT 240 48 CONECT 241 50 CONECT 242 51 CONECT 243 51 CONECT 244 52 CONECT 245 53 CONECT 246 54 CONECT 247 54 CONECT 248 55 CONECT 249 55 CONECT 250 56 CONECT 251 56 CONECT 252 57 CONECT 253 57 CONECT 254 58 CONECT 255 58 CONECT 256 59 CONECT 257 59 CONECT 258 60 CONECT 259 60 CONECT 260 62 CONECT 261 62 CONECT 262 63 CONECT 263 64 CONECT 264 64 CONECT 265 64 CONECT 266 65 CONECT 267 65 CONECT 268 67 CONECT 269 67 CONECT 270 67 CONECT 271 69 CONECT 272 70 CONECT 273 70 CONECT 274 71 CONECT 275 72 CONECT 276 72 CONECT 277 72 CONECT 278 73 CONECT 279 73 CONECT 280 74 CONECT 281 74 CONECT 282 75 CONECT 283 75 CONECT 284 76 CONECT 285 76 CONECT 286 77 CONECT 287 77 CONECT 288 78 CONECT 289 79 CONECT 290 80 CONECT 291 81 CONECT 292 82 CONECT 293 83 CONECT 294 84 CONECT 295 85 CONECT 296 86 CONECT 297 87 CONECT 298 88 CONECT 299 90 CONECT 300 91 CONECT 301 91 CONECT 302 92 CONECT 303 93 CONECT 304 94 CONECT 305 95 CONECT 306 97 CONECT 307 97 CONECT 308 97 CONECT 309 98 CONECT 310 99 CONECT 311 100 CONECT 312 100 CONECT 313 101 CONECT 314 102 CONECT 315 102 CONECT 316 102 CONECT 317 103 CONECT 318 106 CONECT 319 107 CONECT 320 108 CONECT 321 111 CONECT 322 112 CONECT 323 112 CONECT 324 113 CONECT 325 113 CONECT 326 114 CONECT 327 114 CONECT 328 115 CONECT 329 117 CONECT 330 118 CONECT 331 119 CONECT 332 120 CONECT 333 121 CONECT 334 122 CONECT 335 124 CONECT 336 125 CONECT 337 126 CONECT 338 127 CONECT 339 128 CONECT 340 129 CONECT 341 130 CONECT 342 130 CONECT 343 131 CONECT 344 132 CONECT 345 133 CONECT 346 134 CONECT 347 135 CONECT 348 136 CONECT 349 137 CONECT 350 138 CONECT 351 139 CONECT 352 140 CONECT 353 141 CONECT 354 141 CONECT 355 142 CONECT 356 142 CONECT 357 143 CONECT 358 144 CONECT 359 145 CONECT 360 146 CONECT 361 147 CONECT 362 148 CONECT 363 149 CONECT 364 150 CONECT 365 150 CONECT 366 150 CONECT 367 151 CONECT 368 151 CONECT 369 152 CONECT 370 154 CONECT 371 155 CONECT 372 156 CONECT 373 157 CONECT 374 158 CONECT 375 159 CONECT 376 160 CONECT 377 161 CONECT 378 161 CONECT 379 162 CONECT 380 163 CONECT 381 163 CONECT 382 164 CONECT 383 165 CONECT 384 165 CONECT 385 166 CONECT 386 168 CONECT 387 169 CONECT 388 169 CONECT 389 170 CONECT 390 170 CONECT 391 171 CONECT 392 173 CONECT 393 174 CONECT 394 174 CONECT 395 175 CONECT 396 175 CONECT 397 176 CONECT 398 176 CONECT 399 177 CONECT 400 178 CONECT 401 180 CONECT 402 181 CONECT 403 182 CONECT 404 183 CONECT 405 184 CONECT 406 185 MASTER 0 0 0 0 0 0 0 0 406 0 832 0 END SMILES for NP0006371 (Neopalytoxin)[H]OC([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C(\[H])=C(/[H])N([H])C(=O)[C@@]1([H])O[C@@]([H])(C(\[H])=C(/C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[C@@]2([H])O[C@]([H])([C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]3([H])O[C@]4(O[C@]3(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C4([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]3([H])O[C@@](O[H])(C([H])([H])[C@]([H])(O[H])[C@]([H])(C(\[H])=C(/[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[C@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@@]5([H])O[C@@]([H])(C([H])([H])[C@]([H])(O[H])C(\[H])=C(\[H])/C(/[H])=C(\[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])C(\[H])=C(\[H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]6([H])O[C@]([H])(C(\[H])=C(\[H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@@]7([H])O[C@@]8([H])C([H])([H])[C@]([H])(O[C@]8([H])C([H])([H])C([H])([H])[C@@]8([H])O[C@]([H])(C([H])([H])N([H])[H])C([H])([H])[C@@]8([H])O[H])C7([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]5([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])C4([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[C@@]1([H])C([H])([H])[H] INCHI for NP0006371 (Neopalytoxin)InChI=1S/C129H221N3O53/c1-62(29-33-81(142)107(156)103(152)67(6)47-93-110(159)116(165)109(158)91(179-93)36-35-76(137)82(143)51-73-50-74-53-92(176-73)90(175-74)38-37-89-85(146)52-75(61-130)177-89)23-20-28-78(139)104(153)77(138)26-18-13-16-25-70(135)48-94-111(160)117(166)112(161)97(180-94)55-84(145)83(144)54-95-106(155)87(148)57-96(181-95)105(154)80(141)34-32-69(134)31-30-65(4)88(149)60-129(174)125(172)122(171)114(163)99(183-129)49-71(136)24-15-10-9-11-19-40-128-59-64(3)58-127(8,185-128)100(184-128)44-63(2)22-14-12-17-27-79(140)108(157)115(164)119(168)121(170)124-120(169)118(167)113(162)98(182-124)56-86(147)102(151)66(5)45-72-46-68(7)123(178-72)126(173)132-42-39-101(150)131-41-21-43-133/h13,16,18,20,23,25,30-31,35-36,39,42,45,63-65,67-100,102-125,133-149,151-172,174H,1,9-12,14-15,17,19,21-22,24,26-29,32-34,37-38,40-41,43-44,46-61,130H2,2-8H3,(H,131,150)(H,132,173)/b18-13+,23-20-,25-16-,31-30+,36-35-,42-39+,66-45+/t63-,64-,65-,67+,68+,69+,70+,71-,72-,73-,74+,75-,76+,77+,78+,79+,80+,81-,82+,83+,84+,85+,86-,87+,88-,89+,90+,91+,92-,93+,94-,95+,96-,97+,98+,99+,100+,102+,103+,104-,105+,106-,107+,108-,109+,110-,111-,112+,113-,114-,115-,116-,117+,118+,119+,120-,121-,122+,123-,124-,125+,127+,128-,129-/m0/s1 3D Structure for NP0006371 (Neopalytoxin) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C129H221N3O53 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2662.1550 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2660.46903 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2E)-3-{[(2S,3R,5R)-5-[(1E,3R,4S)-5-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,11S)-12-[(1R,3S,5S,7R)-5-[(8S)-9-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4E,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-20-{[(2R,3R,4R,5S,6R)-6-[(1Z,3R,4R)-5-[(1S,3R,5R,7R)-7-{2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl}-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-en-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl}-2,8,9,10,17,18,19-heptahydroxy-14-methylidenehenicosa-3,5,12-trien-1-yl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-en-1-yl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8-hydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-3,4,5-trihydroxyoxan-2-yl]-3,4-dihydroxy-2-methylpent-1-en-1-yl]-3-methyloxolan-2-yl]formamido}-N-(3-hydroxypropyl)prop-2-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2E)-3-{[(2S,3R,5R)-5-[(1E,3R,4S)-5-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,11S)-12-[(1R,3S,5S,7R)-5-[(8S)-9-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4E,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-20-{[(2R,3R,4R,5S,6R)-6-[(1Z,3R,4R)-5-[(1S,3R,5R,7R)-7-{2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl}-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-en-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl}-2,8,9,10,17,18,19-heptahydroxy-14-methylidenehenicosa-3,5,12-trien-1-yl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-en-1-yl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8-hydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-3,4,5-trihydroxyoxan-2-yl]-3,4-dihydroxy-2-methylpent-1-en-1-yl]-3-methyloxolan-2-yl]formamido}-N-(3-hydroxypropyl)prop-2-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H](CCCCC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H](C[C@H](O)[C@H](O)C(\C)=C\C2CC(C)C(O2)C(=O)N\C=C\C(=O)NCCCO)[C@H](O)[C@@H](O)[C@@H]1O)C[C@H]1O[C@]2(CCCCCCC[C@H](O)C[C@H]3O[C@@](O)(C[C@H](O)[C@@H](C)\C=C\[C@@H](O)CC[C@@H](O)[C@@H](O)[C@@H]4C[C@@H](O)[C@H](O)[C@@H](C[C@@H](O)[C@H](O)C[C@H]5O[C@@H](C[C@H](O)\C=C/C=C/C[C@@H](O)[C@H](O)[C@H](O)C\C=C/C(=C)CC[C@H](O)[C@@H](O)[C@H](O)[C@H](C)C[C@H]6O[C@H](\C=C/[C@@H](O)[C@H](O)C[C@@H]7C[C@@H]8C[C@H](O7)[C@@H](CC[C@H]7O[C@H](CN)C[C@H]7O)O8)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)O4)[C@H](O)[C@H](O)[C@H]3O)C[C@@H](C)C[C@@]1(C)O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C129H221N3O53/c1-62(29-33-81(142)107(156)103(152)67(6)47-93-110(159)116(165)109(158)91(179-93)36-35-76(137)82(143)51-73-50-74-53-92(176-73)90(175-74)38-37-89-85(146)52-75(61-130)177-89)23-20-28-78(139)104(153)77(138)26-18-13-16-25-70(135)48-94-111(160)117(166)112(161)97(180-94)55-84(145)83(144)54-95-106(155)87(148)57-96(181-95)105(154)80(141)34-32-69(134)31-30-65(4)88(149)60-129(174)125(172)122(171)114(163)99(183-129)49-71(136)24-15-10-9-11-19-40-128-59-64(3)58-127(8,185-128)100(184-128)44-63(2)22-14-12-17-27-79(140)108(157)115(164)119(168)121(170)124-120(169)118(167)113(162)98(182-124)56-86(147)102(151)66(5)45-72-46-68(7)123(178-72)126(173)132-42-39-101(150)131-41-21-43-133/h13,16,18,20,23,25,30-31,35-36,39,42,45,63-65,67-100,102-125,133-149,151-172,174H,1,9-12,14-15,17,19,21-22,24,26-29,32-34,37-38,40-41,43-44,46-61,130H2,2-8H3,(H,131,150)(H,132,173)/b18-13+,23-20-,25-16-,31-30+,36-35-,42-39+,66-45+/t63-,64-,65-,67+,68?,69+,70+,71-,72?,73-,74+,75-,76+,77+,78+,79+,80+,81-,82+,83+,84+,85+,86-,87+,88-,89+,90+,91+,92-,93+,94-,95+,96-,97+,98+,99+,100+,102+,103+,104-,105+,106-,107+,108-,109+,110-,111-,112+,113-,114-,115-,116-,117+,118+,119+,120-,121-,122+,123?,124-,125+,127+,128-,129-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RTVMXMYSQQSLGF-NGURBKPLSA-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 | NPA028833 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 29212605 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146684854 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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