Showing NP-Card for WS9326H (NP0017803)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 02:27:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:26:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0017803 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | WS9326H | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | WS9326H is found in Streptomyces sp. It was first documented in 2018 (PMID: 29557658). Based on a literature review very few articles have been published on WS9326H. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0017803 (WS9326H)
Mrv1652307042107373D
178182 0 0 0 0 999 V2000
7.6277 -6.6785 0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4649 -6.4988 1.9060 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3210 -5.5361 2.2463 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4797 -4.2136 1.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9224 -3.5226 0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8535 -3.8829 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3732 -5.1595 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2654 -5.4554 -0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6627 -4.4710 -1.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1681 -3.1790 -1.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2493 -2.8600 -0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8460 -1.5217 -0.9096 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8075 -0.5157 -1.4249 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5918 -0.4555 -0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3251 -1.3656 0.2106 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6458 0.6333 -0.7278 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4374 0.6764 0.0283 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5860 1.4515 -0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3162 2.2083 0.0467 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8739 1.4743 -2.0526 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1034 2.7669 -2.7333 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2549 -2.6338 -6.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1278 1.2871 0.4733 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.3411 5.7369 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0365 5.7114 0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2293 4.6105 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8415 1.8948 1.7946 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6461 2.4267 1.8180 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6012 1.9792 2.9433 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2444 1.0484 3.7958 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6511 -0.2783 3.2753 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8683 -0.1453 2.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2020 -1.0252 4.3710 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5581 0.8719 5.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1477 1.3974 6.1441 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3710 0.2253 5.3871 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0260 0.4151 4.8756 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1762 0.7012 6.1256 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5650 1.8809 6.8642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9206 2.1708 8.1103 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4406 2.6652 6.4645 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5308 -0.8289 4.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4575 -1.5435 3.6838 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5212 1.3170 2.1434 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6755 1.2878 1.4419 C 0 0 2 0 0 0 0 0 0 0 0 0
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7.3756 0.4565 -1.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.0302 1.6738 -1.2860 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7995 2.3818 -0.3135 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0578 2.8857 0.8893 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0379 3.5089 1.7015 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1407 4.0474 0.4677 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8758 4.9679 -0.2972 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6610 4.8058 1.6841 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7498 5.2978 2.4130 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8409 3.9770 2.6270 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3796 4.7271 3.7147 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7749 -7.3088 0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5760 -5.7213 -0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5728 -7.2309 0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3904 -6.0248 2.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2847 -7.4779 2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3421 -5.9945 2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4699 -5.3810 3.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3276 -3.6154 2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3156 -2.4545 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8141 -5.9902 0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9090 -6.4869 -0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8121 -4.7593 -2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6106 -2.4749 -2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2210 -1.1507 0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5696 -0.8000 -2.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2909 0.4935 -1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9133 1.3866 -1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0730 -0.3537 0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3633 1.7173 -1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7290 3.0044 3.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5361 2.8120 0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0092 2.9530 1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.5499 -0.4070 -5.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9766 2.1302 -2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6216 1.7222 0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2920 3.3009 -0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.5592 2.7733 2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2923 3.6955 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2767 5.4979 -0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0763 5.6960 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8670 4.8163 3.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9133 3.5817 2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3855 3.1092 3.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9903 5.5135 3.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0017803 (WS9326H)
RDKit 3D
178182 0 0 0 0 0 0 0 0999 V2000
7.6277 -6.6785 0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4649 -6.4988 1.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3210 -5.5361 2.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4797 -4.2136 1.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9224 -3.5226 0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8535 -3.8829 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3732 -5.1595 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2654 -5.4554 -0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6627 -4.4710 -1.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1681 -3.1790 -1.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2493 -2.8600 -0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8460 -1.5217 -0.9096 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8075 -0.5157 -1.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5918 -0.4555 -0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3251 -1.3656 0.2106 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6458 0.6333 -0.7278 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4374 0.6764 0.0283 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5860 1.4515 -0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3162 2.2083 0.0467 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8739 1.4743 -2.0526 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1034 2.7669 -2.7333 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9666 0.2981 -2.9009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5735 0.4133 -4.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5600 -0.5905 -5.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6247 -3.2951 -8.4030 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0017803 (WS9326H)
Mrv1652307042107373D
178182 0 0 0 0 999 V2000
7.6277 -6.6785 0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3251 -1.3656 0.2106 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.1407 4.0474 0.4677 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.6610 4.8058 1.6841 C 0 0 2 0 0 0 0 0 0 0 0 0
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7.3276 -3.6154 2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3156 -2.4545 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8141 -5.9902 0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9090 -6.4869 -0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.2909 0.4935 -1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9133 1.3866 -1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5361 2.8120 0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0092 2.9530 1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3760 -2.8154 -2.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7564 -2.1612 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5499 -0.4070 -5.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9766 2.1302 -2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6216 1.7222 0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2920 3.3009 -0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4934 2.1557 1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5592 2.7733 2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2923 3.6955 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2767 5.4979 -0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0763 5.6960 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8670 4.8163 3.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9133 3.5817 2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3855 3.1092 3.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9903 5.5135 3.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
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11 6 1 0 0 0 0
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30 24 1 0 0 0 0
49 44 1 0 0 0 0
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2 99 1 0 0 0 0
3100 1 0 0 0 0
3101 1 0 0 0 0
4102 1 0 0 0 0
5103 1 0 0 0 0
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8105 1 0 0 0 0
9106 1 0 0 0 0
10107 1 0 0 0 0
12108 1 1 0 0 0
13109 1 0 0 0 0
13110 1 0 0 0 0
16111 1 0 0 0 0
17112 1 1 0 0 0
21113 1 0 0 0 0
21114 1 0 0 0 0
21115 1 0 0 0 0
23116 1 0 0 0 0
25117 1 0 0 0 0
26118 1 0 0 0 0
28119 1 0 0 0 0
29120 1 0 0 0 0
30121 1 0 0 0 0
33122 1 0 0 0 0
34123 1 1 0 0 0
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36126 1 1 0 0 0
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38131 1 0 0 0 0
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41133 1 0 0 0 0
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52142 1 0 0 0 0
53143 1 1 0 0 0
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60150 1 6 0 0 0
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90173 1 0 0 0 0
91174 1 6 0 0 0
92175 1 0 0 0 0
93176 1 0 0 0 0
93177 1 0 0 0 0
94178 1 0 0 0 0
M END
> <DATABASE_ID>
NP0017803
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C2\N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(C3=C([H])C([H])=C([H])C([H])=C3\C([H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]3(N([H])[H])C(=O)N([H])N=C3C(=O)N([H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])O[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C2=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])[H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C63H84N12O19/c1-7-8-10-17-37-18-13-14-19-39(37)40(63(65)53(73-74-62(63)93)59(90)66-29-46(80)52(84)47(81)31-77)27-49(83)71-51-34(5)94-61(92)44(30-76)70-55(86)43(28-48(64)82)69-58(89)50(33(4)78)72-56(87)42(25-35-15-11-9-12-16-35)67-54(85)41(24-32(2)3)68-57(88)45(75(6)60(51)91)26-36-20-22-38(79)23-21-36/h9-23,26,32-34,40-44,46-47,50-52,76-81,84H,7-8,24-25,27-31,65H2,1-6H3,(H2,64,82)(H,66,90)(H,67,85)(H,68,88)(H,69,89)(H,70,86)(H,71,83)(H,72,87)(H,74,93)/b17-10-,45-26+/t33-,34+,40-,41-,42+,43-,44-,46+,47+,50-,51-,52-,63-/m0/s1
> <INCHI_KEY>
VTJIYRYGZPFXBX-DJWHWHHSSA-N
> <FORMULA>
C63H84N12O19
> <MOLECULAR_WEIGHT>
1313.43
> <EXACT_MASS>
1312.597568533
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
178
> <JCHEM_AVERAGE_POLARIZABILITY>
133.56304004122617
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S)-4-amino-4-[(1S)-2-{[(3S,6S,9S,12R,15S,18E,21S,22R)-12-benzyl-6-(carbamoylmethyl)-9-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-[(4-hydroxyphenyl)methylidene]-19,22-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]carbamoyl}-1-{2-[(1Z)-pent-1-en-1-yl]phenyl}ethyl]-5-oxo-N-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-4,5-dihydro-1H-pyrazole-3-carboxamide
> <ALOGPS_LOGP>
0.73
> <JCHEM_LOGP>
-3.2488769930000014
> <ALOGPS_LOGS>
-4.69
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.95166511332974
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.298133250326622
> <JCHEM_PKA_STRONGEST_BASIC>
5.707319685957415
> <JCHEM_POLAR_SURFACE_AREA>
502.49
> <JCHEM_REFRACTIVITY>
335.4132000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.69e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-amino-4-[(1S)-2-{[(3S,6S,9S,12R,15S,18E,21S,22R)-12-benzyl-6-(carbamoylmethyl)-9-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-[(4-hydroxyphenyl)methylidene]-19,22-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]carbamoyl}-1-{2-[(1Z)-pent-1-en-1-yl]phenyl}ethyl]-5-oxo-N-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pyrazole-3-carboxamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0017803 (WS9326H)
RDKit 3D
178182 0 0 0 0 0 0 0 0999 V2000
7.6277 -6.6785 0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4649 -6.4988 1.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3210 -5.5361 2.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4797 -4.2136 1.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9224 -3.5226 0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8535 -3.8829 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3732 -5.1595 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2654 -5.4554 -0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6627 -4.4710 -1.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1681 -3.1790 -1.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2493 -2.8600 -0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8460 -1.5217 -0.9096 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8075 -0.5157 -1.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5918 -0.4555 -0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3251 -1.3656 0.2106 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6458 0.6333 -0.7278 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4374 0.6764 0.0283 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5860 1.4515 -0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3162 2.2083 0.0467 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1034 2.7669 -2.7333 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2549 -2.6338 -6.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7384 -1.0859 -1.6837 N 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3881 0.0505 0.3090 N 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9015 2.2192 -0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2293 4.6105 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8415 1.8948 1.7946 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6461 2.4267 1.8180 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.2444 1.0484 3.7958 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6511 -0.2783 3.2753 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.2020 -1.0252 4.3710 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5581 0.8719 5.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1477 1.3974 6.1441 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3710 0.2253 5.3871 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0260 0.4151 4.8756 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1762 0.7012 6.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5650 1.8809 6.8642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9206 2.1708 8.1103 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4406 2.6652 6.4645 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5308 -0.8289 4.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2387 -1.3093 4.1142 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0504 -0.6580 3.5797 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2941 -1.7743 2.8291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1731 -2.2245 1.8323 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3619 0.3496 2.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5411 0.2687 2.0778 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5212 1.3170 2.1434 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6755 1.2878 1.4419 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1869 2.7118 1.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9527 -1.5623 -1.9753 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9749 -2.5249 -1.7556 N 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0017803 (WS9326H)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 7.628 -6.678 0.423 0.00 0.00 C+0 HETATM 2 C UNK 0 7.465 -6.499 1.906 0.00 0.00 C+0 HETATM 3 C UNK 0 6.321 -5.536 2.246 0.00 0.00 C+0 HETATM 4 C UNK 0 6.480 -4.214 1.720 0.00 0.00 C+0 HETATM 5 C UNK 0 5.922 -3.523 0.798 0.00 0.00 C+0 HETATM 6 C UNK 0 4.854 -3.883 -0.112 0.00 0.00 C+0 HETATM 7 C UNK 0 4.373 -5.160 -0.154 0.00 0.00 C+0 HETATM 8 C UNK 0 3.265 -5.455 -0.953 0.00 0.00 C+0 HETATM 9 C UNK 0 2.663 -4.471 -1.695 0.00 0.00 C+0 HETATM 10 C UNK 0 3.168 -3.179 -1.646 0.00 0.00 C+0 HETATM 11 C UNK 0 4.249 -2.860 -0.876 0.00 0.00 C+0 HETATM 12 C UNK 0 4.846 -1.522 -0.910 0.00 0.00 C+0 HETATM 13 C UNK 0 3.808 -0.516 -1.425 0.00 0.00 C+0 HETATM 14 C UNK 0 2.592 -0.456 -0.617 0.00 0.00 C+0 HETATM 15 O UNK 0 2.325 -1.366 0.211 0.00 0.00 O+0 HETATM 16 N UNK 0 1.646 0.633 -0.728 0.00 0.00 N+0 HETATM 17 C UNK 0 0.437 0.676 0.028 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.586 1.452 -0.676 0.00 0.00 C+0 HETATM 19 O UNK 0 -1.316 2.208 0.047 0.00 0.00 O+0 HETATM 20 N UNK 0 -0.874 1.474 -2.053 0.00 0.00 N+0 HETATM 21 C UNK 0 -1.103 2.767 -2.733 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.967 0.298 -2.901 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.574 0.413 -4.158 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.560 -0.591 -5.189 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.400 -0.400 -6.303 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.399 -1.300 -7.336 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.579 -2.414 -7.317 0.00 0.00 C+0 HETATM 28 O UNK 0 -0.625 -3.295 -8.403 0.00 0.00 O+0 HETATM 29 C UNK 0 0.255 -2.634 -6.249 0.00 0.00 C+0 HETATM 30 C UNK 0 0.237 -1.710 -5.216 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.519 -0.957 -2.412 0.00 0.00 C+0 HETATM 32 O UNK 0 -0.887 -2.024 -2.638 0.00 0.00 O+0 HETATM 33 N UNK 0 -2.738 -1.086 -1.684 0.00 0.00 N+0 HETATM 34 C UNK 0 -3.858 -0.141 -1.781 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.338 0.011 -3.182 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.867 -1.209 -3.854 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.287 -0.762 -5.269 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.913 -2.343 -4.010 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.909 -0.575 -0.820 0.00 0.00 C+0 HETATM 40 O UNK 0 -5.417 -1.723 -1.137 0.00 0.00 O+0 HETATM 41 N UNK 0 -5.388 0.051 0.309 0.00 0.00 N+0 HETATM 42 C UNK 0 -6.128 1.287 0.473 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.902 2.219 -0.692 0.00 0.00 C+0 HETATM 44 C UNK 0 -6.703 3.451 -0.487 0.00 0.00 C+0 HETATM 45 C UNK 0 -8.021 3.471 -0.920 0.00 0.00 C+0 HETATM 46 C UNK 0 -8.821 4.585 -0.791 0.00 0.00 C+0 HETATM 47 C UNK 0 -8.341 5.737 -0.221 0.00 0.00 C+0 HETATM 48 C UNK 0 -7.037 5.711 0.207 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.229 4.611 0.084 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.841 1.895 1.795 0.00 0.00 C+0 HETATM 51 O UNK 0 -4.646 2.427 1.818 0.00 0.00 O+0 HETATM 52 N UNK 0 -6.601 1.979 2.943 0.00 0.00 N+0 HETATM 53 C UNK 0 -7.244 1.048 3.796 0.00 0.00 C+0 HETATM 54 C UNK 0 -7.651 -0.278 3.275 0.00 0.00 C+0 HETATM 55 C UNK 0 -8.868 -0.145 2.341 0.00 0.00 C+0 HETATM 56 O UNK 0 -8.202 -1.025 4.371 0.00 0.00 O+0 HETATM 57 C UNK 0 -6.558 0.872 5.099 0.00 0.00 C+0 HETATM 58 O UNK 0 -7.148 1.397 6.144 0.00 0.00 O+0 HETATM 59 N UNK 0 -5.371 0.225 5.387 0.00 0.00 N+0 HETATM 60 C UNK 0 -4.026 0.415 4.876 0.00 0.00 C+0 HETATM 61 C UNK 0 -3.176 0.701 6.126 0.00 0.00 C+0 HETATM 62 C UNK 0 -3.565 1.881 6.864 0.00 0.00 C+0 HETATM 63 N UNK 0 -2.921 2.171 8.110 0.00 0.00 N+0 HETATM 64 O UNK 0 -4.441 2.665 6.465 0.00 0.00 O+0 HETATM 65 C UNK 0 -3.531 -0.829 4.220 0.00 0.00 C+0 HETATM 66 O UNK 0 -4.457 -1.544 3.684 0.00 0.00 O+0 HETATM 67 N UNK 0 -2.239 -1.309 4.114 0.00 0.00 N+0 HETATM 68 C UNK 0 -1.050 -0.658 3.580 0.00 0.00 C+0 HETATM 69 C UNK 0 -0.294 -1.774 2.829 0.00 0.00 C+0 HETATM 70 O UNK 0 -1.173 -2.224 1.832 0.00 0.00 O+0 HETATM 71 C UNK 0 -1.362 0.350 2.570 0.00 0.00 C+0 HETATM 72 O UNK 0 -2.541 0.269 2.078 0.00 0.00 O+0 HETATM 73 O UNK 0 -0.521 1.317 2.143 0.00 0.00 O+0 HETATM 74 C UNK 0 0.676 1.288 1.442 0.00 0.00 C+0 HETATM 75 C UNK 0 1.187 2.712 1.275 0.00 0.00 C+0 HETATM 76 C UNK 0 5.953 -1.562 -1.975 0.00 0.00 C+0 HETATM 77 N UNK 0 6.975 -2.525 -1.756 0.00 0.00 N+0 HETATM 78 C UNK 0 5.415 -1.781 -3.333 0.00 0.00 C+0 HETATM 79 O UNK 0 4.783 -2.745 -3.795 0.00 0.00 O+0 HETATM 80 N UNK 0 5.766 -0.628 -4.078 0.00 0.00 N+0 HETATM 81 N UNK 0 6.483 0.254 -3.274 0.00 0.00 N+0 HETATM 82 C UNK 0 6.618 -0.221 -2.093 0.00 0.00 C+0 HETATM 83 C UNK 0 7.376 0.457 -1.020 0.00 0.00 C+0 HETATM 84 O UNK 0 7.466 -0.026 0.143 0.00 0.00 O+0 HETATM 85 N UNK 0 8.030 1.674 -1.286 0.00 0.00 N+0 HETATM 86 C UNK 0 8.800 2.382 -0.314 0.00 0.00 C+0 HETATM 87 C UNK 0 8.058 2.886 0.889 0.00 0.00 C+0 HETATM 88 O UNK 0 9.038 3.509 1.702 0.00 0.00 O+0 HETATM 89 C UNK 0 7.141 4.047 0.468 0.00 0.00 C+0 HETATM 90 O UNK 0 7.876 4.968 -0.297 0.00 0.00 O+0 HETATM 91 C UNK 0 6.661 4.806 1.684 0.00 0.00 C+0 HETATM 92 O UNK 0 7.750 5.298 2.413 0.00 0.00 O+0 HETATM 93 C UNK 0 5.841 3.977 2.627 0.00 0.00 C+0 HETATM 94 O UNK 0 5.380 4.727 3.715 0.00 0.00 O+0 HETATM 95 H UNK 0 6.775 -7.309 0.055 0.00 0.00 H+0 HETATM 96 H UNK 0 7.576 -5.721 -0.121 0.00 0.00 H+0 HETATM 97 H UNK 0 8.573 -7.231 0.198 0.00 0.00 H+0 HETATM 98 H UNK 0 8.390 -6.025 2.322 0.00 0.00 H+0 HETATM 99 H UNK 0 7.285 -7.478 2.389 0.00 0.00 H+0 HETATM 100 H UNK 0 5.342 -5.995 2.258 0.00 0.00 H+0 HETATM 101 H UNK 0 6.470 -5.381 3.432 0.00 0.00 H+0 HETATM 102 H UNK 0 7.328 -3.615 2.251 0.00 0.00 H+0 HETATM 103 H UNK 0 6.316 -2.454 0.704 0.00 0.00 H+0 HETATM 104 H UNK 0 4.814 -5.990 0.358 0.00 0.00 H+0 HETATM 105 H UNK 0 2.909 -6.487 -0.958 0.00 0.00 H+0 HETATM 106 H UNK 0 1.812 -4.759 -2.290 0.00 0.00 H+0 HETATM 107 H UNK 0 2.611 -2.475 -2.262 0.00 0.00 H+0 HETATM 108 H UNK 0 5.221 -1.151 0.024 0.00 0.00 H+0 HETATM 109 H UNK 0 3.570 -0.800 -2.456 0.00 0.00 H+0 HETATM 110 H UNK 0 4.291 0.494 -1.513 0.00 0.00 H+0 HETATM 111 H UNK 0 1.913 1.387 -1.405 0.00 0.00 H+0 HETATM 112 H UNK 0 0.073 -0.354 0.256 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.101 3.153 -3.053 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.583 3.416 -1.970 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.771 2.710 -3.582 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.195 1.403 -4.502 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.053 0.480 -6.325 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.038 -1.163 -8.198 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.023 -4.106 -8.377 0.00 0.00 H+0 HETATM 120 H UNK 0 0.881 -3.512 -6.257 0.00 0.00 H+0 HETATM 121 H UNK 0 0.925 -1.873 -4.400 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.813 -1.908 -1.043 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.387 0.840 -1.499 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.437 0.382 -3.769 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.080 0.828 -3.304 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.834 -1.530 -3.395 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.715 0.247 -5.254 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.969 -1.512 -5.727 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.359 -0.732 -5.867 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.648 -2.819 -3.064 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.430 -3.081 -4.702 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.017 -2.040 -4.590 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.204 -0.448 1.245 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.242 1.086 0.428 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.871 2.539 -0.835 0.00 0.00 H+0 HETATM 136 H UNK 0 -6.363 1.717 -1.581 0.00 0.00 H+0 HETATM 137 H UNK 0 -8.468 2.594 -1.380 0.00 0.00 H+0 HETATM 138 H UNK 0 -9.848 4.567 -1.137 0.00 0.00 H+0 HETATM 139 H UNK 0 -8.966 6.626 -0.115 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.643 6.603 0.652 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.181 4.635 0.426 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.729 3.004 3.295 0.00 0.00 H+0 HETATM 143 H UNK 0 -8.293 1.511 4.097 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.933 -0.916 2.813 0.00 0.00 H+0 HETATM 145 H UNK 0 -9.790 -0.523 2.782 0.00 0.00 H+0 HETATM 146 H UNK 0 -8.590 -0.640 1.392 0.00 0.00 H+0 HETATM 147 H UNK 0 -8.939 0.949 2.087 0.00 0.00 H+0 HETATM 148 H UNK 0 -8.921 -1.612 4.076 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.398 -0.568 6.123 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.915 1.251 4.194 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.097 0.737 5.813 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.221 -0.228 6.770 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.493 2.490 8.946 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.894 2.089 8.272 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.057 -2.309 4.465 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.458 -0.308 4.439 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.142 -2.602 3.555 0.00 0.00 H+0 HETATM 158 H UNK 0 0.611 -1.423 2.345 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.532 -3.120 2.073 0.00 0.00 H+0 HETATM 160 H UNK 0 1.497 0.721 1.871 0.00 0.00 H+0 HETATM 161 H UNK 0 0.394 3.469 1.446 0.00 0.00 H+0 HETATM 162 H UNK 0 1.536 2.812 0.217 0.00 0.00 H+0 HETATM 163 H UNK 0 2.009 2.953 1.998 0.00 0.00 H+0 HETATM 164 H UNK 0 7.376 -2.815 -2.677 0.00 0.00 H+0 HETATM 165 H UNK 0 7.756 -2.161 -1.161 0.00 0.00 H+0 HETATM 166 H UNK 0 5.550 -0.407 -5.094 0.00 0.00 H+0 HETATM 167 H UNK 0 7.977 2.130 -2.251 0.00 0.00 H+0 HETATM 168 H UNK 0 9.622 1.722 0.064 0.00 0.00 H+0 HETATM 169 H UNK 0 9.292 3.301 -0.759 0.00 0.00 H+0 HETATM 170 H UNK 0 7.493 2.156 1.438 0.00 0.00 H+0 HETATM 171 H UNK 0 9.559 2.773 2.132 0.00 0.00 H+0 HETATM 172 H UNK 0 6.292 3.696 -0.114 0.00 0.00 H+0 HETATM 173 H UNK 0 7.277 5.498 -0.886 0.00 0.00 H+0 HETATM 174 H UNK 0 6.076 5.696 1.388 0.00 0.00 H+0 HETATM 175 H UNK 0 7.867 4.816 3.264 0.00 0.00 H+0 HETATM 176 H UNK 0 4.913 3.582 2.127 0.00 0.00 H+0 HETATM 177 H UNK 0 6.386 3.109 3.044 0.00 0.00 H+0 HETATM 178 H UNK 0 5.990 5.513 3.846 0.00 0.00 H+0 CONECT 1 2 95 96 97 CONECT 2 1 3 98 99 CONECT 3 2 4 100 101 CONECT 4 3 5 102 CONECT 5 4 6 103 CONECT 6 5 7 11 CONECT 7 6 8 104 CONECT 8 7 9 105 CONECT 9 8 10 106 CONECT 10 9 11 107 CONECT 11 10 12 6 CONECT 12 11 13 76 108 CONECT 13 12 14 109 110 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 111 CONECT 17 16 18 74 112 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 22 CONECT 21 20 113 114 115 CONECT 22 20 23 31 CONECT 23 22 24 116 CONECT 24 23 25 30 CONECT 25 24 26 117 CONECT 26 25 27 118 CONECT 27 26 28 29 CONECT 28 27 119 CONECT 29 27 30 120 CONECT 30 29 24 121 CONECT 31 22 32 33 CONECT 32 31 CONECT 33 31 34 122 CONECT 34 33 35 39 123 CONECT 35 34 36 124 125 CONECT 36 35 37 38 126 CONECT 37 36 127 128 129 CONECT 38 36 130 131 132 CONECT 39 34 40 41 CONECT 40 39 CONECT 41 39 42 133 CONECT 42 41 43 50 134 CONECT 43 42 44 135 136 CONECT 44 43 45 49 CONECT 45 44 46 137 CONECT 46 45 47 138 CONECT 47 46 48 139 CONECT 48 47 49 140 CONECT 49 48 44 141 CONECT 50 42 51 52 CONECT 51 50 CONECT 52 50 53 142 CONECT 53 52 54 57 143 CONECT 54 53 55 56 144 CONECT 55 54 145 146 147 CONECT 56 54 148 CONECT 57 53 58 59 CONECT 58 57 CONECT 59 57 60 149 CONECT 60 59 61 65 150 CONECT 61 60 62 151 152 CONECT 62 61 63 64 CONECT 63 62 153 154 CONECT 64 62 CONECT 65 60 66 67 CONECT 66 65 CONECT 67 65 68 155 CONECT 68 67 69 71 156 CONECT 69 68 70 157 158 CONECT 70 69 159 CONECT 71 68 72 73 CONECT 72 71 CONECT 73 71 74 CONECT 74 73 75 17 160 CONECT 75 74 161 162 163 CONECT 76 12 77 78 82 CONECT 77 76 164 165 CONECT 78 76 79 80 CONECT 79 78 CONECT 80 78 81 166 CONECT 81 80 82 CONECT 82 81 83 76 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 86 167 CONECT 86 85 87 168 169 CONECT 87 86 88 89 170 CONECT 88 87 171 CONECT 89 87 90 91 172 CONECT 90 89 173 CONECT 91 89 92 93 174 CONECT 92 91 175 CONECT 93 91 94 176 177 CONECT 94 93 178 CONECT 95 1 CONECT 96 1 CONECT 97 1 CONECT 98 2 CONECT 99 2 CONECT 100 3 CONECT 101 3 CONECT 102 4 CONECT 103 5 CONECT 104 7 CONECT 105 8 CONECT 106 9 CONECT 107 10 CONECT 108 12 CONECT 109 13 CONECT 110 13 CONECT 111 16 CONECT 112 17 CONECT 113 21 CONECT 114 21 CONECT 115 21 CONECT 116 23 CONECT 117 25 CONECT 118 26 CONECT 119 28 CONECT 120 29 CONECT 121 30 CONECT 122 33 CONECT 123 34 CONECT 124 35 CONECT 125 35 CONECT 126 36 CONECT 127 37 CONECT 128 37 CONECT 129 37 CONECT 130 38 CONECT 131 38 CONECT 132 38 CONECT 133 41 CONECT 134 42 CONECT 135 43 CONECT 136 43 CONECT 137 45 CONECT 138 46 CONECT 139 47 CONECT 140 48 CONECT 141 49 CONECT 142 52 CONECT 143 53 CONECT 144 54 CONECT 145 55 CONECT 146 55 CONECT 147 55 CONECT 148 56 CONECT 149 59 CONECT 150 60 CONECT 151 61 CONECT 152 61 CONECT 153 63 CONECT 154 63 CONECT 155 67 CONECT 156 68 CONECT 157 69 CONECT 158 69 CONECT 159 70 CONECT 160 74 CONECT 161 75 CONECT 162 75 CONECT 163 75 CONECT 164 77 CONECT 165 77 CONECT 166 80 CONECT 167 85 CONECT 168 86 CONECT 169 86 CONECT 170 87 CONECT 171 88 CONECT 172 89 CONECT 173 90 CONECT 174 91 CONECT 175 92 CONECT 176 93 CONECT 177 93 CONECT 178 94 MASTER 0 0 0 0 0 0 0 0 178 0 364 0 END SMILES for NP0017803 (WS9326H)[H]OC1=C([H])C([H])=C(\C([H])=C2\N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(C3=C([H])C([H])=C([H])C([H])=C3\C([H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]3(N([H])[H])C(=O)N([H])N=C3C(=O)N([H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])O[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C2=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])[H])C([H])=C1[H] INCHI for NP0017803 (WS9326H)InChI=1S/C63H84N12O19/c1-7-8-10-17-37-18-13-14-19-39(37)40(63(65)53(73-74-62(63)93)59(90)66-29-46(80)52(84)47(81)31-77)27-49(83)71-51-34(5)94-61(92)44(30-76)70-55(86)43(28-48(64)82)69-58(89)50(33(4)78)72-56(87)42(25-35-15-11-9-12-16-35)67-54(85)41(24-32(2)3)68-57(88)45(75(6)60(51)91)26-36-20-22-38(79)23-21-36/h9-23,26,32-34,40-44,46-47,50-52,76-81,84H,7-8,24-25,27-31,65H2,1-6H3,(H2,64,82)(H,66,90)(H,67,85)(H,68,88)(H,69,89)(H,70,86)(H,71,83)(H,72,87)(H,74,93)/b17-10-,45-26+/t33-,34+,40-,41-,42+,43-,44-,46+,47+,50-,51-,52-,63-/m0/s1 3D Structure for NP0017803 (WS9326H) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C63H84N12O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1313.4300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1312.59757 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4S)-4-amino-4-[(1S)-2-{[(3S,6S,9S,12R,15S,18E,21S,22R)-12-benzyl-6-(carbamoylmethyl)-9-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-[(4-hydroxyphenyl)methylidene]-19,22-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]carbamoyl}-1-{2-[(1Z)-pent-1-en-1-yl]phenyl}ethyl]-5-oxo-N-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-4,5-dihydro-1H-pyrazole-3-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4S)-4-amino-4-[(1S)-2-{[(3S,6S,9S,12R,15S,18E,21S,22R)-12-benzyl-6-(carbamoylmethyl)-9-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-[(4-hydroxyphenyl)methylidene]-19,22-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]carbamoyl}-1-{2-[(1Z)-pent-1-en-1-yl]phenyl}ethyl]-5-oxo-N-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pyrazole-3-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCC=CC1=CC=CC=C1[C@H](CC(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)C(=CC2=CC=C(O)C=C2)N(C)C1=O)[C@H](C)O)[C@@]1(N)C(=O)NN=C1C(=O)NC[C@@H](O)[C@H](O)[C@H](O)CO | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C63H84N12O19/c1-7-8-10-17-37-18-13-14-19-39(37)40(63(65)53(73-74-62(63)93)59(90)66-29-46(80)52(84)47(81)31-77)27-49(83)71-51-34(5)94-61(92)44(30-76)70-55(86)43(28-48(64)82)69-58(89)50(33(4)78)72-56(87)42(25-35-15-11-9-12-16-35)67-54(85)41(24-32(2)3)68-57(88)45(75(6)60(51)91)26-36-20-22-38(79)23-21-36/h9-23,26,32-34,40-44,46-47,50-52,76-81,84H,7-8,24-25,27-31,65H2,1-6H3,(H2,64,82)(H,66,90)(H,67,85)(H,68,88)(H,69,89)(H,70,86)(H,71,83)(H,72,87)(H,74,93)/t33-,34+,40-,41-,42+,43-,44-,46+,47+,50-,51-,52-,63-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VTJIYRYGZPFXBX-DJWHWHHSSA-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 | NPA023926 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139591140 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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