Showing NP-Card for Amycolatopsin A (NP0017134)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:55:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2026-02-16 12:59:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0017134 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/0148 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Amycolatopsin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Amycolatopsin A is found in Amycolatopsis. Amycolatopsin A was first documented in 2017 (PMID: 29066791). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0017134 (Amycolatopsin A)
Mrv1652307042107243D
181185 0 0 0 0 999 V2000
0.4796 -2.2030 6.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0533 -1.0500 5.8531 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1859 -1.0572 4.4591 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0504 -2.1956 3.9722 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2274 -2.2271 2.4972 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8597 -1.0810 1.8066 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.3916 0.9195 0.9558 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6704 0.2058 -0.2468 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4044 1.9594 0.6252 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3139 2.9468 1.8185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0614 1.4413 0.4997 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.4263 1.8226 1.8403 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3399 -0.3638 2.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2072 3.9563 1.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9952 5.2792 2.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3481 3.6543 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8046 1.4689 1.2813 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5578 1.5419 0.1189 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0245 2.8270 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5210 0.6059 2.3010 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0377 0.8180 3.5824 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3531 -0.9307 1.9314 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9712 -1.6190 3.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.2028 -1.1966 0.4562 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4393 -2.0599 -0.7358 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0793 -1.2655 -1.8959 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0460 -2.0737 -3.0027 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4173 -0.8214 -1.4448 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.3656 -2.1542 7.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4953 -2.3936 5.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4980 -0.0643 4.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1268 -1.2690 4.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9247 -2.2335 4.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1596 -2.3421 2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6241 -1.2981 0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3768 3.9810 1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3398 2.8566 2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2412 1.0483 1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.3442 -0.0059 0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3644 1.2658 -0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0017134 (Amycolatopsin A)
RDKit 3D
181185 0 0 0 0 0 0 0 0999 V2000
0.4796 -2.2030 6.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0533 -1.0500 5.8531 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1859 -1.0572 4.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0504 -2.1956 3.9722 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2274 -2.2271 2.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8597 -1.0810 1.8066 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1439 0.0961 2.0237 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3916 0.9195 0.9558 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6704 0.2058 -0.2468 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4044 1.9594 0.6252 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3139 2.9468 1.8185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0614 1.4413 0.4997 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.2589 0.4775 -1.5684 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7389 1.7472 -1.7404 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3145 2.3749 -2.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3897 -0.5271 -1.5212 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.5592 0.0806 -2.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8110 -0.3684 -2.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
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82180 1 0
82181 1 0
M END
3D SDF for NP0017134 (Amycolatopsin A)
Mrv1652307042107243D
181185 0 0 0 0 999 V2000
0.4796 -2.2030 6.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0533 -1.0500 5.8531 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1859 -1.0572 4.4591 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0504 -2.1956 3.9722 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2274 -2.2271 2.4972 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8597 -1.0810 1.8066 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1439 0.0961 2.0237 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3916 0.9195 0.9558 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6704 0.2058 -0.2468 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4044 1.9594 0.6252 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3139 2.9468 1.8185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0614 1.4413 0.4997 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2484 0.3532 -0.4760 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.8046 1.4689 1.2813 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.0245 2.8270 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5210 0.6059 2.3010 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.3531 -0.9307 1.9314 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.9407 -1.0052 0.7253 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2028 -1.1966 0.4562 C 0 0 1 0 0 0 0 0 0 0 0 0
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7.0793 -1.2655 -1.8959 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0460 -2.0737 -3.0027 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4173 -0.8214 -1.4448 C 0 0 2 0 0 0 0 0 0 0 0 0
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10.5566 -0.8073 -2.3176 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8098 -1.2634 -1.6080 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8284 -1.7833 -2.6092 C 0 0 1 0 0 0 0 0 0 0 0 0
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12.2589 -2.8162 -3.3571 O 0 0 0 0 0 0 0 0 0 0 0 0
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13.8981 0.2963 -2.9465 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8159 -0.0715 -4.0827 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7998 0.3514 -5.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.3307 -0.6278 0.0785 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3195 0.4210 0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0293 -0.0515 0.2256 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3656 -2.1542 7.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1229 -3.1026 6.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4953 -2.3936 5.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4980 -0.0643 4.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1268 -1.2690 4.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9247 -2.2335 4.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4777 -3.1705 4.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1596 -2.3421 2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6529 -3.2280 2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6241 -1.2981 0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9892 0.8811 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5927 2.5511 -0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1637 2.7891 2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3768 3.9810 1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3398 2.8566 2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7041 0.1286 -0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1804 2.4504 -2.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3823 1.0122 -2.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3015 1.2609 -3.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3337 -0.1716 -3.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4986 1.0448 -2.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4823 -2.3602 -2.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1953 -4.0436 -1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9963 -4.0773 0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9814 -3.6225 -1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8389 -2.1097 1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1579 0.0745 3.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8497 -1.5232 3.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9687 -0.1852 3.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2623 -0.0887 1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6217 -0.4312 0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5292 -0.9400 -2.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2382 0.3426 -3.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8650 0.4658 -1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4286 1.5062 -2.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5686 -1.1289 -0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0129 -3.3167 -2.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9252 -2.8583 -0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0660 -1.6141 -2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0991 -3.4193 -0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8815 -2.3907 1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7885 -2.7167 0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4917 -2.2111 -2.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3205 1.9863 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2927 2.0630 3.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3549 3.2874 2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0610 1.8479 3.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9696 3.1468 -0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5547 3.8897 -1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1392 2.9179 -1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2984 4.8054 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0911 0.6300 0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1106 -1.1844 2.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5226 -0.8240 2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9065 -0.1918 3.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6337 3.4581 3.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8628 5.5434 3.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0954 5.2731 3.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8871 6.1058 1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7850 2.4665 1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1987 3.5578 -0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5726 2.8560 -1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7179 3.1908 0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5790 0.8808 2.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5263 1.5107 4.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6939 -2.6945 3.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7794 -1.0829 4.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0967 -1.6256 3.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7620 -1.6180 1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4553 -2.4836 -1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1164 -2.8920 -0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3668 -0.4145 -2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1288 -1.5697 -3.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5999 0.2459 -1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4049 0.2944 -2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2645 -0.4931 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5861 -2.1605 -0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9517 -1.7057 -2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3083 -3.3292 -2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1606 -2.0350 -0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4076 -3.1312 -2.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6686 -1.0596 -4.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3598 0.7750 -2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6481 0.8299 -3.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8318 0.4250 -5.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4304 1.4224 -5.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1836 -0.3007 -6.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3693 -1.5454 0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0548 0.8919 1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3442 -0.0059 0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3644 1.2658 -0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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62 63 1 0 0 0 0
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67 69 1 0 0 0 0
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78 79 1 0 0 0 0
78 80 1 0 0 0 0
69 81 1 0 0 0 0
81 82 1 0 0 0 0
81 83 1 0 0 0 0
62 6 1 0 0 0 0
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56 12 1 0 0 0 0
80 71 1 0 0 0 0
39 30 1 0 0 0 0
1 84 1 0 0 0 0
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1 86 1 0 0 0 0
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3 88 1 0 0 0 0
4 89 1 0 0 0 0
4 90 1 0 0 0 0
5 91 1 0 0 0 0
5 92 1 0 0 0 0
6 93 1 6 0 0 0
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10 95 1 6 0 0 0
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12 99 1 1 0 0 0
13100 1 0 0 0 0
13101 1 0 0 0 0
14102 1 6 0 0 0
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16104 1 0 0 0 0
16105 1 0 0 0 0
17106 1 1 0 0 0
18107 1 0 0 0 0
19108 1 0 0 0 0
21109 1 0 0 0 0
21110 1 0 0 0 0
21111 1 0 0 0 0
22112 1 0 0 0 0
24113 1 0 0 0 0
24114 1 0 0 0 0
24115 1 0 0 0 0
25116 1 0 0 0 0
27117 1 0 0 0 0
27118 1 0 0 0 0
27119 1 0 0 0 0
28120 1 1 0 0 0
30121 1 1 0 0 0
32122 1 6 0 0 0
33123 1 0 0 0 0
33124 1 0 0 0 0
33125 1 0 0 0 0
34126 1 1 0 0 0
36127 1 0 0 0 0
36128 1 0 0 0 0
36129 1 0 0 0 0
37130 1 1 0 0 0
38131 1 0 0 0 0
39132 1 1 0 0 0
40133 1 0 0 0 0
41134 1 6 0 0 0
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42137 1 0 0 0 0
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50143 1 0 0 0 0
50144 1 0 0 0 0
50145 1 0 0 0 0
51146 1 0 0 0 0
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53148 1 0 0 0 0
53149 1 0 0 0 0
57150 1 1 0 0 0
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63158 1 0 0 0 0
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71165 1 6 0 0 0
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75171 1 0 0 0 0
76172 1 6 0 0 0
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78174 1 1 0 0 0
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79176 1 0 0 0 0
79177 1 0 0 0 0
81178 1 1 0 0 0
82179 1 0 0 0 0
82180 1 0 0 0 0
82181 1 0 0 0 0
M END
> <DATABASE_ID>
NP0017134
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])/C1=C([H])/[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])O[H])\C(=C(\[H])/C(=C(/[H])\C(=C([H])/[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)\C(=C(\[H])/C(/OC([H])([H])[H])=C\1/[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]1(O[H])O[C@]([H])(C([H])([H])C([H])([H])C([H])([H])OC([H])([H])[H])[C@](O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@](O[H])(C([H])([H])[H])C3([H])[H])[C@@]([H])(O[H])C2([H])[H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])OC([H])([H])[H])\C([H])([H])[H])/C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H98O23/c1-30-20-31(2)22-41(62)44(73-14)27-43(79-56(68)34(5)24-40(72-13)25-39(29-61)23-33(4)50(32(3)21-30)81-57-49(65)48(64)52(74-15)37(8)78-57)35(6)60(70)55(75-16)54(67)59(11,45(82-60)18-17-19-71-12)83-46-26-42(63)51(36(7)76-46)80-47-28-58(10,69)53(66)38(9)77-47/h20-25,33,35-38,41-55,57,61-67,69-70H,17-19,26-29H2,1-16H3/b30-20-,31-22-,32-21-,34-24-,39-23+,40-25+/t33-,35+,36+,37+,38+,41+,42-,43-,44-,45+,46-,47-,48+,49+,50-,51+,52+,53+,54+,55+,57+,58+,59+,60-/m0/s1
> <INCHI_KEY>
VGMCXRHEZZYRBZ-DZGTYMALSA-N
> <FORMULA>
C60H98O23
> <MOLECULAR_WEIGHT>
1187.421
> <EXACT_MASS>
1186.649889416
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
181
> <JCHEM_AVERAGE_POLARIZABILITY>
127.94782182084452
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3Z,5E,7E,11Z,13Z,15Z,17R,18S,20S)-20-[(1R)-1-[(2S,3R,4R,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-10-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-17-hydroxy-7-(hydroxymethyl)-5,18-dimethoxy-3,9,11,13,15-pentamethyl-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one
> <ALOGPS_LOGP>
3.19
> <JCHEM_LOGP>
2.7004335276666676
> <ALOGPS_LOGS>
-4.08
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.124871907462321
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.758764365579179
> <JCHEM_PKA_STRONGEST_BASIC>
-3.259355192292224
> <JCHEM_POLAR_SURFACE_AREA>
319.13
> <JCHEM_REFRACTIVITY>
304.909
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.90e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3Z,5E,7E,11Z,13Z,15Z,17R,18S,20S)-20-[(1R)-1-[(2S,3R,4R,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-10-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-17-hydroxy-7-(hydroxymethyl)-5,18-dimethoxy-3,9,11,13,15-pentamethyl-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0017134 (Amycolatopsin A)
RDKit 3D
181185 0 0 0 0 0 0 0 0999 V2000
0.4796 -2.2030 6.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0533 -1.0500 5.8531 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1859 -1.0572 4.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0504 -2.1956 3.9722 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2274 -2.2271 2.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8597 -1.0810 1.8066 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1439 0.0961 2.0237 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3916 0.9195 0.9558 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6704 0.2058 -0.2468 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4044 1.9594 0.6252 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3139 2.9468 1.8185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0614 1.4413 0.4997 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2484 0.3532 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2589 0.4775 -1.5684 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7389 1.7472 -1.7404 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3145 2.3749 -2.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3897 -0.5271 -1.5212 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9418 -1.6629 -2.2339 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5592 0.0806 -2.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8110 -0.3684 -2.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8314 0.5221 -2.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2600 -1.5917 -1.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5666 -2.0887 -0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0004 -3.5995 -0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6074 -1.5894 0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3173 -0.6594 1.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0315 -0.4605 2.9584 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3531 0.1719 0.8860 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8870 -0.2252 -0.3037 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2155 -0.6287 -0.2798 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9291 0.0807 -1.1761 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9534 -0.5008 -1.8531 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.9554 0.5407 -2.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6989 -1.5915 -1.1582 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.1910 -2.5458 -2.0737 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5815 -2.5900 -2.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9126 -2.3290 -0.1045 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2030 -1.8002 1.1531 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4306 -2.1010 -0.4764 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3156 -2.5381 -1.7847 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2316 1.6741 1.0820 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1818 2.1603 2.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4583 2.4594 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0841 2.5192 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6845 3.4391 -1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9031 4.5134 -0.7576 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2658 1.7020 0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4263 1.8226 1.8403 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8788 0.6995 2.3013 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3399 -0.3638 2.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1259 3.1512 2.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2072 3.9563 1.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9952 5.2792 2.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3481 3.6543 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9824 4.7265 0.1273 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9143 2.4989 0.3051 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8046 1.4689 1.2813 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5578 1.5419 0.1189 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0245 2.8270 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5210 0.6059 2.3010 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0377 0.8180 3.5824 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3531 -0.9307 1.9314 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0017134 (Amycolatopsin A)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 0.480 -2.203 6.353 0.00 0.00 C+0 HETATM 2 O UNK 0 1.053 -1.050 5.853 0.00 0.00 O+0 HETATM 3 C UNK 0 1.186 -1.057 4.459 0.00 0.00 C+0 HETATM 4 C UNK 0 2.050 -2.196 3.972 0.00 0.00 C+0 HETATM 5 C UNK 0 2.227 -2.227 2.497 0.00 0.00 C+0 HETATM 6 C UNK 0 2.860 -1.081 1.807 0.00 0.00 C+0 HETATM 7 O UNK 0 2.144 0.096 2.024 0.00 0.00 O+0 HETATM 8 C UNK 0 2.392 0.920 0.956 0.00 0.00 C+0 HETATM 9 O UNK 0 2.670 0.206 -0.247 0.00 0.00 O+0 HETATM 10 C UNK 0 1.404 1.959 0.625 0.00 0.00 C+0 HETATM 11 C UNK 0 1.314 2.947 1.819 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.061 1.441 0.500 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.248 0.353 -0.476 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.259 0.478 -1.568 0.00 0.00 C+0 HETATM 15 O UNK 0 -1.739 1.747 -1.740 0.00 0.00 O+0 HETATM 16 C UNK 0 -1.315 2.375 -2.915 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.390 -0.527 -1.521 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.942 -1.663 -2.234 0.00 0.00 O+0 HETATM 19 C UNK 0 -3.559 0.081 -2.149 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.811 -0.368 -2.145 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.831 0.522 -2.912 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.260 -1.592 -1.605 0.00 0.00 C+0 HETATM 23 C UNK 0 -5.567 -2.089 -0.453 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.000 -3.599 -0.600 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.607 -1.589 0.868 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.317 -0.659 1.483 0.00 0.00 C+0 HETATM 27 C UNK 0 -6.032 -0.461 2.958 0.00 0.00 C+0 HETATM 28 C UNK 0 -7.353 0.172 0.886 0.00 0.00 C+0 HETATM 29 O UNK 0 -7.887 -0.225 -0.304 0.00 0.00 O+0 HETATM 30 C UNK 0 -9.216 -0.629 -0.280 0.00 0.00 C+0 HETATM 31 O UNK 0 -9.929 0.081 -1.176 0.00 0.00 O+0 HETATM 32 C UNK 0 -10.953 -0.501 -1.853 0.00 0.00 C+0 HETATM 33 C UNK 0 -11.955 0.541 -2.376 0.00 0.00 C+0 HETATM 34 C UNK 0 -11.699 -1.591 -1.158 0.00 0.00 C+0 HETATM 35 O UNK 0 -12.191 -2.546 -2.074 0.00 0.00 O+0 HETATM 36 C UNK 0 -13.582 -2.590 -2.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -10.913 -2.329 -0.105 0.00 0.00 C+0 HETATM 38 O UNK 0 -11.203 -1.800 1.153 0.00 0.00 O+0 HETATM 39 C UNK 0 -9.431 -2.101 -0.476 0.00 0.00 C+0 HETATM 40 O UNK 0 -9.316 -2.538 -1.785 0.00 0.00 O+0 HETATM 41 C UNK 0 -7.232 1.674 1.082 0.00 0.00 C+0 HETATM 42 C UNK 0 -7.182 2.160 2.475 0.00 0.00 C+0 HETATM 43 C UNK 0 -6.458 2.459 0.141 0.00 0.00 C+0 HETATM 44 C UNK 0 -5.084 2.519 -0.004 0.00 0.00 C+0 HETATM 45 C UNK 0 -4.684 3.439 -1.090 0.00 0.00 C+0 HETATM 46 O UNK 0 -3.903 4.513 -0.758 0.00 0.00 O+0 HETATM 47 C UNK 0 -4.266 1.702 0.794 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.426 1.823 1.840 0.00 0.00 C+0 HETATM 49 O UNK 0 -2.879 0.700 2.301 0.00 0.00 O+0 HETATM 50 C UNK 0 -2.340 -0.364 2.740 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.126 3.151 2.433 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.207 3.956 1.926 0.00 0.00 C+0 HETATM 53 C UNK 0 -1.995 5.279 2.612 0.00 0.00 C+0 HETATM 54 C UNK 0 -1.348 3.654 0.768 0.00 0.00 C+0 HETATM 55 O UNK 0 -0.982 4.726 0.127 0.00 0.00 O+0 HETATM 56 O UNK 0 -0.914 2.499 0.305 0.00 0.00 O+0 HETATM 57 C UNK 0 3.805 1.469 1.281 0.00 0.00 C+0 HETATM 58 O UNK 0 4.558 1.542 0.119 0.00 0.00 O+0 HETATM 59 C UNK 0 5.024 2.827 -0.053 0.00 0.00 C+0 HETATM 60 C UNK 0 4.521 0.606 2.301 0.00 0.00 C+0 HETATM 61 O UNK 0 4.038 0.818 3.582 0.00 0.00 O+0 HETATM 62 C UNK 0 4.353 -0.931 1.931 0.00 0.00 C+0 HETATM 63 C UNK 0 4.971 -1.619 3.093 0.00 0.00 C+0 HETATM 64 O UNK 0 4.941 -1.005 0.725 0.00 0.00 O+0 HETATM 65 C UNK 0 6.203 -1.197 0.456 0.00 0.00 C+0 HETATM 66 C UNK 0 6.439 -2.060 -0.736 0.00 0.00 C+0 HETATM 67 C UNK 0 7.079 -1.266 -1.896 0.00 0.00 C+0 HETATM 68 O UNK 0 7.046 -2.074 -3.003 0.00 0.00 O+0 HETATM 69 C UNK 0 8.417 -0.821 -1.445 0.00 0.00 C+0 HETATM 70 O UNK 0 9.501 -1.546 -1.841 0.00 0.00 O+0 HETATM 71 C UNK 0 10.557 -0.807 -2.318 0.00 0.00 C+0 HETATM 72 C UNK 0 11.810 -1.263 -1.608 0.00 0.00 C+0 HETATM 73 C UNK 0 12.828 -1.783 -2.609 0.00 0.00 C+0 HETATM 74 C UNK 0 14.085 -2.248 -1.984 0.00 0.00 C+0 HETATM 75 O UNK 0 12.259 -2.816 -3.357 0.00 0.00 O+0 HETATM 76 C UNK 0 13.145 -0.669 -3.609 0.00 0.00 C+0 HETATM 77 O UNK 0 13.898 0.296 -2.946 0.00 0.00 O+0 HETATM 78 C UNK 0 11.816 -0.072 -4.083 0.00 0.00 C+0 HETATM 79 C UNK 0 11.800 0.351 -5.501 0.00 0.00 C+0 HETATM 80 O UNK 0 10.774 -0.949 -3.709 0.00 0.00 O+0 HETATM 81 C UNK 0 8.331 -0.628 0.079 0.00 0.00 C+0 HETATM 82 C UNK 0 9.319 0.421 0.498 0.00 0.00 C+0 HETATM 83 O UNK 0 7.029 -0.052 0.226 0.00 0.00 O+0 HETATM 84 H UNK 0 0.366 -2.154 7.470 0.00 0.00 H+0 HETATM 85 H UNK 0 1.123 -3.103 6.197 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.495 -2.394 5.903 0.00 0.00 H+0 HETATM 87 H UNK 0 1.498 -0.064 4.160 0.00 0.00 H+0 HETATM 88 H UNK 0 0.127 -1.269 4.097 0.00 0.00 H+0 HETATM 89 H UNK 0 2.925 -2.233 4.606 0.00 0.00 H+0 HETATM 90 H UNK 0 1.478 -3.171 4.215 0.00 0.00 H+0 HETATM 91 H UNK 0 1.160 -2.342 2.106 0.00 0.00 H+0 HETATM 92 H UNK 0 2.653 -3.228 2.151 0.00 0.00 H+0 HETATM 93 H UNK 0 2.624 -1.298 0.694 0.00 0.00 H+0 HETATM 94 H UNK 0 2.989 0.881 -0.885 0.00 0.00 H+0 HETATM 95 H UNK 0 1.593 2.551 -0.252 0.00 0.00 H+0 HETATM 96 H UNK 0 2.164 2.789 2.496 0.00 0.00 H+0 HETATM 97 H UNK 0 1.377 3.981 1.449 0.00 0.00 H+0 HETATM 98 H UNK 0 0.340 2.857 2.345 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.241 1.048 1.541 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.485 -0.635 0.050 0.00 0.00 H+0 HETATM 101 H UNK 0 0.704 0.129 -0.995 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.722 0.269 -2.572 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.180 2.450 -2.909 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.642 1.876 -3.840 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.694 3.404 -2.915 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.584 -0.854 -0.462 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.661 -2.333 -1.594 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.382 1.012 -2.701 0.00 0.00 H+0 HETATM 109 H UNK 0 -5.301 1.261 -3.490 0.00 0.00 H+0 HETATM 110 H UNK 0 -6.334 -0.172 -3.623 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.499 1.045 -2.228 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.482 -2.360 -2.464 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.195 -4.044 -1.198 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.996 -4.077 0.385 0.00 0.00 H+0 HETATM 115 H UNK 0 -6.981 -3.623 -1.034 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.839 -2.110 1.556 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.158 0.075 3.204 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.850 -1.523 3.363 0.00 0.00 H+0 HETATM 119 H UNK 0 -6.969 -0.185 3.513 0.00 0.00 H+0 HETATM 120 H UNK 0 -8.262 -0.089 1.603 0.00 0.00 H+0 HETATM 121 H UNK 0 -9.622 -0.431 0.765 0.00 0.00 H+0 HETATM 122 H UNK 0 -10.529 -0.940 -2.807 0.00 0.00 H+0 HETATM 123 H UNK 0 -12.238 0.343 -3.437 0.00 0.00 H+0 HETATM 124 H UNK 0 -12.865 0.466 -1.783 0.00 0.00 H+0 HETATM 125 H UNK 0 -11.429 1.506 -2.331 0.00 0.00 H+0 HETATM 126 H UNK 0 -12.569 -1.129 -0.635 0.00 0.00 H+0 HETATM 127 H UNK 0 -14.013 -3.317 -2.710 0.00 0.00 H+0 HETATM 128 H UNK 0 -13.925 -2.858 -0.958 0.00 0.00 H+0 HETATM 129 H UNK 0 -14.066 -1.614 -2.210 0.00 0.00 H+0 HETATM 130 H UNK 0 -11.099 -3.419 -0.174 0.00 0.00 H+0 HETATM 131 H UNK 0 -10.882 -2.391 1.874 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.789 -2.717 0.190 0.00 0.00 H+0 HETATM 133 H UNK 0 -8.492 -2.211 -2.229 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.320 1.986 0.801 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.293 2.063 3.061 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.355 3.287 2.399 0.00 0.00 H+0 HETATM 137 H UNK 0 -8.061 1.848 3.108 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.970 3.147 -0.576 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.555 3.890 -1.643 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.139 2.918 -1.927 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.298 4.805 -1.503 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.091 0.630 0.410 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.111 -1.184 2.947 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.523 -0.824 2.133 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.907 -0.192 3.808 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.634 3.458 3.333 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.863 5.543 3.253 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.095 5.273 3.234 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.887 6.106 1.879 0.00 0.00 H+0 HETATM 150 H UNK 0 3.785 2.466 1.730 0.00 0.00 H+0 HETATM 151 H UNK 0 4.199 3.558 -0.129 0.00 0.00 H+0 HETATM 152 H UNK 0 5.573 2.856 -1.028 0.00 0.00 H+0 HETATM 153 H UNK 0 5.718 3.191 0.699 0.00 0.00 H+0 HETATM 154 H UNK 0 5.579 0.881 2.289 0.00 0.00 H+0 HETATM 155 H UNK 0 4.526 1.511 4.073 0.00 0.00 H+0 HETATM 156 H UNK 0 4.694 -2.695 3.139 0.00 0.00 H+0 HETATM 157 H UNK 0 4.779 -1.083 4.062 0.00 0.00 H+0 HETATM 158 H UNK 0 6.097 -1.626 3.084 0.00 0.00 H+0 HETATM 159 H UNK 0 6.762 -1.618 1.346 0.00 0.00 H+0 HETATM 160 H UNK 0 5.455 -2.484 -1.113 0.00 0.00 H+0 HETATM 161 H UNK 0 7.116 -2.892 -0.485 0.00 0.00 H+0 HETATM 162 H UNK 0 6.367 -0.415 -2.056 0.00 0.00 H+0 HETATM 163 H UNK 0 7.129 -1.570 -3.850 0.00 0.00 H+0 HETATM 164 H UNK 0 8.600 0.246 -1.786 0.00 0.00 H+0 HETATM 165 H UNK 0 10.405 0.294 -2.212 0.00 0.00 H+0 HETATM 166 H UNK 0 12.264 -0.493 -0.962 0.00 0.00 H+0 HETATM 167 H UNK 0 11.586 -2.160 -0.961 0.00 0.00 H+0 HETATM 168 H UNK 0 14.952 -1.706 -2.440 0.00 0.00 H+0 HETATM 169 H UNK 0 14.308 -3.329 -2.197 0.00 0.00 H+0 HETATM 170 H UNK 0 14.161 -2.035 -0.884 0.00 0.00 H+0 HETATM 171 H UNK 0 11.408 -3.131 -2.988 0.00 0.00 H+0 HETATM 172 H UNK 0 13.669 -1.060 -4.473 0.00 0.00 H+0 HETATM 173 H UNK 0 13.360 0.775 -2.244 0.00 0.00 H+0 HETATM 174 H UNK 0 11.648 0.830 -3.426 0.00 0.00 H+0 HETATM 175 H UNK 0 12.832 0.425 -5.949 0.00 0.00 H+0 HETATM 176 H UNK 0 11.430 1.422 -5.572 0.00 0.00 H+0 HETATM 177 H UNK 0 11.184 -0.301 -6.163 0.00 0.00 H+0 HETATM 178 H UNK 0 8.369 -1.545 0.638 0.00 0.00 H+0 HETATM 179 H UNK 0 9.055 0.892 1.472 0.00 0.00 H+0 HETATM 180 H UNK 0 10.344 -0.006 0.645 0.00 0.00 H+0 HETATM 181 H UNK 0 9.364 1.266 -0.242 0.00 0.00 H+0 CONECT 1 2 84 85 86 CONECT 2 1 3 CONECT 3 2 4 87 88 CONECT 4 3 5 89 90 CONECT 5 4 6 91 92 CONECT 6 5 7 62 93 CONECT 7 6 8 CONECT 8 7 9 10 57 CONECT 9 8 94 CONECT 10 8 11 12 95 CONECT 11 10 96 97 98 CONECT 12 10 13 56 99 CONECT 13 12 14 100 101 CONECT 14 13 15 17 102 CONECT 15 14 16 CONECT 16 15 103 104 105 CONECT 17 14 18 19 106 CONECT 18 17 107 CONECT 19 17 20 108 CONECT 20 19 21 22 CONECT 21 20 109 110 111 CONECT 22 20 23 112 CONECT 23 22 24 25 CONECT 24 23 113 114 115 CONECT 25 23 26 116 CONECT 26 25 27 28 CONECT 27 26 117 118 119 CONECT 28 26 29 41 120 CONECT 29 28 30 CONECT 30 29 31 39 121 CONECT 31 30 32 CONECT 32 31 33 34 122 CONECT 33 32 123 124 125 CONECT 34 32 35 37 126 CONECT 35 34 36 CONECT 36 35 127 128 129 CONECT 37 34 38 39 130 CONECT 38 37 131 CONECT 39 37 40 30 132 CONECT 40 39 133 CONECT 41 28 42 43 134 CONECT 42 41 135 136 137 CONECT 43 41 44 138 CONECT 44 43 45 47 CONECT 45 44 46 139 140 CONECT 46 45 141 CONECT 47 44 48 142 CONECT 48 47 49 51 CONECT 49 48 50 CONECT 50 49 143 144 145 CONECT 51 48 52 146 CONECT 52 51 53 54 CONECT 53 52 147 148 149 CONECT 54 52 55 56 CONECT 55 54 CONECT 56 54 12 CONECT 57 8 58 60 150 CONECT 58 57 59 CONECT 59 58 151 152 153 CONECT 60 57 61 62 154 CONECT 61 60 155 CONECT 62 60 63 64 6 CONECT 63 62 156 157 158 CONECT 64 62 65 CONECT 65 64 66 83 159 CONECT 66 65 67 160 161 CONECT 67 66 68 69 162 CONECT 68 67 163 CONECT 69 67 70 81 164 CONECT 70 69 71 CONECT 71 70 72 80 165 CONECT 72 71 73 166 167 CONECT 73 72 74 75 76 CONECT 74 73 168 169 170 CONECT 75 73 171 CONECT 76 73 77 78 172 CONECT 77 76 173 CONECT 78 76 79 80 174 CONECT 79 78 175 176 177 CONECT 80 78 71 CONECT 81 69 82 83 178 CONECT 82 81 179 180 181 CONECT 83 81 65 CONECT 84 1 CONECT 85 1 CONECT 86 1 CONECT 87 3 CONECT 88 3 CONECT 89 4 CONECT 90 4 CONECT 91 5 CONECT 92 5 CONECT 93 6 CONECT 94 9 CONECT 95 10 CONECT 96 11 CONECT 97 11 CONECT 98 11 CONECT 99 12 CONECT 100 13 CONECT 101 13 CONECT 102 14 CONECT 103 16 CONECT 104 16 CONECT 105 16 CONECT 106 17 CONECT 107 18 CONECT 108 19 CONECT 109 21 CONECT 110 21 CONECT 111 21 CONECT 112 22 CONECT 113 24 CONECT 114 24 CONECT 115 24 CONECT 116 25 CONECT 117 27 CONECT 118 27 CONECT 119 27 CONECT 120 28 CONECT 121 30 CONECT 122 32 CONECT 123 33 CONECT 124 33 CONECT 125 33 CONECT 126 34 CONECT 127 36 CONECT 128 36 CONECT 129 36 CONECT 130 37 CONECT 131 38 CONECT 132 39 CONECT 133 40 CONECT 134 41 CONECT 135 42 CONECT 136 42 CONECT 137 42 CONECT 138 43 CONECT 139 45 CONECT 140 45 CONECT 141 46 CONECT 142 47 CONECT 143 50 CONECT 144 50 CONECT 145 50 CONECT 146 51 CONECT 147 53 CONECT 148 53 CONECT 149 53 CONECT 150 57 CONECT 151 59 CONECT 152 59 CONECT 153 59 CONECT 154 60 CONECT 155 61 CONECT 156 63 CONECT 157 63 CONECT 158 63 CONECT 159 65 CONECT 160 66 CONECT 161 66 CONECT 162 67 CONECT 163 68 CONECT 164 69 CONECT 165 71 CONECT 166 72 CONECT 167 72 CONECT 168 74 CONECT 169 74 CONECT 170 74 CONECT 171 75 CONECT 172 76 CONECT 173 77 CONECT 174 78 CONECT 175 79 CONECT 176 79 CONECT 177 79 CONECT 178 81 CONECT 179 82 CONECT 180 82 CONECT 181 82 MASTER 0 0 0 0 0 0 0 0 181 0 370 0 END SMILES for NP0017134 (Amycolatopsin A)[H]OC([H])([H])/C1=C([H])/[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])O[H])\C(=C(\[H])/C(=C(/[H])\C(=C([H])/[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)\C(=C(\[H])/C(/OC([H])([H])[H])=C\1/[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]1(O[H])O[C@]([H])(C([H])([H])C([H])([H])C([H])([H])OC([H])([H])[H])[C@](O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@](O[H])(C([H])([H])[H])C3([H])[H])[C@@]([H])(O[H])C2([H])[H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])OC([H])([H])[H])\C([H])([H])[H])/C([H])([H])[H])C([H])([H])[H] INCHI for NP0017134 (Amycolatopsin A)InChI=1S/C60H98O23/c1-30-20-31(2)22-41(62)44(73-14)27-43(79-56(68)34(5)24-40(72-13)25-39(29-61)23-33(4)50(32(3)21-30)81-57-49(65)48(64)52(74-15)37(8)78-57)35(6)60(70)55(75-16)54(67)59(11,45(82-60)18-17-19-71-12)83-46-26-42(63)51(36(7)76-46)80-47-28-58(10,69)53(66)38(9)77-47/h20-25,33,35-38,41-55,57,61-67,69-70H,17-19,26-29H2,1-16H3/b30-20-,31-22-,32-21-,34-24-,39-23+,40-25+/t33-,35+,36+,37+,38+,41+,42-,43-,44-,45+,46-,47-,48+,49+,50-,51+,52+,53+,54+,55+,57+,58+,59+,60-/m0/s1 3D Structure for NP0017134 (Amycolatopsin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H98O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1187.4210 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1186.64989 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3Z,5E,7E,11Z,13Z,15Z,17R,18S,20S)-20-[(1R)-1-[(2S,3R,4R,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-10-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-17-hydroxy-7-(hydroxymethyl)-5,18-dimethoxy-3,9,11,13,15-pentamethyl-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3Z,5E,7E,11Z,13Z,15Z,17R,18S,20S)-20-[(1R)-1-[(2S,3R,4R,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-10-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-17-hydroxy-7-(hydroxymethyl)-5,18-dimethoxy-3,9,11,13,15-pentamethyl-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COCCC[C@H]1O[C@@](O)([C@H](C)C2CC(OC)C(O)\C=C(\C)/C=C(/C)\C=C(C)/C(O[C@H]3O[C@H](C)[C@@H](OC)[C@H](O)[C@H]3O)C(C)\C=C(\CO)/C=C(/OC)\C=C(C)/C(=O)O2)[C@H](OC)[C@@H](O)[C@]1(C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H](C)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H98O23/c1-30-20-31(2)22-41(62)44(73-14)27-43(79-56(68)34(5)24-40(72-13)25-39(29-61)23-33(4)50(32(3)21-30)81-57-49(65)48(64)52(74-15)37(8)78-57)35(6)60(70)55(75-16)54(67)59(11,45(82-60)18-17-19-71-12)83-46-26-42(63)51(36(7)76-46)80-47-28-58(10,69)53(66)38(9)77-47/h20-25,33,35-38,41-55,57,61-67,69-70H,17-19,26-29H2,1-16H3/b30-20-,31-22-,32-21-,34-24-,39-23+,40-25+/t33?,35-,36-,37-,38-,41?,42+,43?,44?,45-,46+,47+,48-,49-,50?,51-,52-,53-,54-,55-,57-,58-,59-,60+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VGMCXRHEZZYRBZ-DZGTYMALSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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