Showing NP-Card for 4,5-dihydro-17-O-demethylgeldanamycin (NP0016947)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:47:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:24:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0016947 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 4,5-dihydro-17-O-demethylgeldanamycin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 4,5-dihydro-17-O-demethylgeldanamycin is found in Streptomyces. 4,5-dihydro-17-O-demethylgeldanamycin was first documented in 2017 (PMID: 28862674). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0016947 (4,5-dihydro-17-O-demethylgeldanamycin)
Mrv1652307042107233D
79 80 0 0 0 0 999 V2000
-4.6924 2.3430 -1.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2189 1.7851 -0.3930 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8909 1.5821 -0.2272 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3200 2.6735 0.7357 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1321 3.9085 -0.0301 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9530 4.7754 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1353 4.7632 -0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9257 6.0202 -0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5729 3.5139 -1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7583 3.5396 -2.4648 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8325 2.2644 -0.5715 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9497 1.5758 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6195 1.4145 1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3519 0.5799 2.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0572 0.4375 3.5044 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4805 -0.0840 1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1750 -0.8541 2.4569 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8418 0.0805 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1117 0.9093 -0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4935 1.1486 -1.9361 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8591 -0.9594 -0.0788 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2257 -2.3200 -0.3884 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3639 -3.2945 0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9324 -2.2737 -1.0792 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7206 -2.9076 -0.4537 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1040 -3.7637 -1.3917 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0280 -5.0715 -0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6415 -1.9165 -0.0594 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6840 -1.8850 1.3593 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7648 -2.2763 -0.3647 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5141 -2.8348 0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5461 -1.4499 -1.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5848 -0.7338 -0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9153 -0.8435 -1.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4764 0.1994 0.2089 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4504 -0.1822 1.2093 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1156 -0.3382 2.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1486 -0.7242 3.4413 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9448 -0.1456 2.9427 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4552 1.8123 -2.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8271 2.2546 -1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5477 3.4424 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3795 1.8005 -1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4973 2.2417 1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1598 2.7678 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0242 4.5810 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2283 3.7009 -1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8923 5.4666 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8096 6.0793 -0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3133 6.0191 -1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3344 6.9192 -0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1016 1.6151 -0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7378 1.9028 1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0972 1.9043 -2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4299 -1.1560 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6667 -0.8184 -0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9708 -2.7638 -1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5545 -4.3365 0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5967 -3.3055 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3378 -3.0249 1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5545 -1.2745 -1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0489 -2.7650 -2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9481 -3.5637 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0425 -5.5105 -0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4318 -5.1654 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6074 -5.6822 -1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9594 -0.9593 -0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8550 -2.8209 1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6472 -3.2521 -0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5802 -2.7022 0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3802 -3.9541 0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1325 -2.4414 1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3109 -1.3871 -2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2292 -1.9211 -1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6799 -0.4313 -0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8494 -0.4446 -2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5258 0.2449 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9108 -1.3547 3.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1341 -0.3732 4.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
18 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
25 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 2 0 0 0 0
35 3 1 0 0 0 0
19 12 1 0 0 0 0
1 40 1 0 0 0 0
1 41 1 0 0 0 0
1 42 1 0 0 0 0
3 43 1 6 0 0 0
4 44 1 0 0 0 0
4 45 1 0 0 0 0
5 46 1 0 0 0 0
5 47 1 0 0 0 0
6 48 1 0 0 0 0
8 49 1 0 0 0 0
8 50 1 0 0 0 0
8 51 1 0 0 0 0
11 52 1 0 0 0 0
13 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 6 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 1 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 6 0 0 0
29 68 1 0 0 0 0
30 69 1 6 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
35 77 1 1 0 0 0
38 78 1 0 0 0 0
38 79 1 0 0 0 0
M END
3D MOL for NP0016947 (4,5-dihydro-17-O-demethylgeldanamycin)
RDKit 3D
79 80 0 0 0 0 0 0 0 0999 V2000
-4.6924 2.3430 -1.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2189 1.7851 -0.3930 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8909 1.5821 -0.2272 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3200 2.6735 0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1321 3.9085 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9530 4.7754 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1353 4.7632 -0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9257 6.0202 -0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5729 3.5139 -1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7583 3.5396 -2.4648 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8325 2.2644 -0.5715 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9497 1.5758 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6195 1.4145 1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3519 0.5799 2.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0572 0.4375 3.5044 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4805 -0.0840 1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1750 -0.8541 2.4569 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8418 0.0805 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1117 0.9093 -0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4935 1.1486 -1.9361 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8591 -0.9594 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2257 -2.3200 -0.3884 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3639 -3.2945 0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9324 -2.2737 -1.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7206 -2.9076 -0.4537 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1040 -3.7637 -1.3917 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0280 -5.0715 -0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6415 -1.9165 -0.0594 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6840 -1.8850 1.3593 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7648 -2.2763 -0.3647 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5141 -2.8348 0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5461 -1.4499 -1.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5848 -0.7338 -0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9153 -0.8435 -1.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4764 0.1994 0.2089 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4504 -0.1822 1.2093 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1156 -0.3382 2.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1486 -0.7242 3.4413 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9448 -0.1456 2.9427 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4552 1.8123 -2.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8271 2.2546 -1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5477 3.4424 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3795 1.8005 -1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4973 2.2417 1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1598 2.7678 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0242 4.5810 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2283 3.7009 -1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8923 5.4666 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8096 6.0793 -0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3133 6.0191 -1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3344 6.9192 -0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1016 1.6151 -0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7378 1.9028 1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0972 1.9043 -2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4299 -1.1560 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6667 -0.8184 -0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9708 -2.7638 -1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5545 -4.3365 0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5967 -3.3055 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3378 -3.0249 1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5545 -1.2745 -1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0489 -2.7650 -2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9481 -3.5637 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0425 -5.5105 -0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4318 -5.1654 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6074 -5.6822 -1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9594 -0.9593 -0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8550 -2.8209 1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6472 -3.2521 -0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5802 -2.7022 0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3802 -3.9541 0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1325 -2.4414 1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3109 -1.3871 -2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2292 -1.9211 -1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6799 -0.4313 -0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8494 -0.4446 -2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5258 0.2449 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9108 -1.3547 3.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1341 -0.3732 4.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 2 0
16 18 1 0
18 19 2 0
19 20 1 0
18 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
25 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
30 32 1 0
32 33 2 0
33 34 1 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
37 39 2 0
35 3 1 0
19 12 1 0
1 40 1 0
1 41 1 0
1 42 1 0
3 43 1 6
4 44 1 0
4 45 1 0
5 46 1 0
5 47 1 0
6 48 1 0
8 49 1 0
8 50 1 0
8 51 1 0
11 52 1 0
13 53 1 0
20 54 1 0
21 55 1 0
21 56 1 0
22 57 1 6
23 58 1 0
23 59 1 0
23 60 1 0
24 61 1 0
24 62 1 0
25 63 1 1
27 64 1 0
27 65 1 0
27 66 1 0
28 67 1 6
29 68 1 0
30 69 1 6
31 70 1 0
31 71 1 0
31 72 1 0
32 73 1 0
34 74 1 0
34 75 1 0
34 76 1 0
35 77 1 1
38 78 1 0
38 79 1 0
M END
3D SDF for NP0016947 (4,5-dihydro-17-O-demethylgeldanamycin)
Mrv1652307042107233D
79 80 0 0 0 0 999 V2000
-4.6924 2.3430 -1.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2189 1.7851 -0.3930 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8909 1.5821 -0.2272 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3200 2.6735 0.7357 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1321 3.9085 -0.0301 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9530 4.7754 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1353 4.7632 -0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9257 6.0202 -0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5729 3.5139 -1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7583 3.5396 -2.4648 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8325 2.2644 -0.5715 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9497 1.5758 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6195 1.4145 1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3519 0.5799 2.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0572 0.4375 3.5044 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4805 -0.0840 1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1750 -0.8541 2.4569 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8418 0.0805 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1117 0.9093 -0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4935 1.1486 -1.9361 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8591 -0.9594 -0.0788 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2257 -2.3200 -0.3884 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3639 -3.2945 0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9324 -2.2737 -1.0792 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7206 -2.9076 -0.4537 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1040 -3.7637 -1.3917 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0280 -5.0715 -0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6415 -1.9165 -0.0594 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6840 -1.8850 1.3593 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7648 -2.2763 -0.3647 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5141 -2.8348 0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5461 -1.4499 -1.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5848 -0.7338 -0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9153 -0.8435 -1.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4764 0.1994 0.2089 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4504 -0.1822 1.2093 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1156 -0.3382 2.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1486 -0.7242 3.4413 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9448 -0.1456 2.9427 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4552 1.8123 -2.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8271 2.2546 -1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5477 3.4424 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3795 1.8005 -1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4973 2.2417 1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1598 2.7678 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0242 4.5810 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2283 3.7009 -1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8923 5.4666 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8096 6.0793 -0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3133 6.0191 -1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3344 6.9192 -0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1016 1.6151 -0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7378 1.9028 1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0972 1.9043 -2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4299 -1.1560 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6667 -0.8184 -0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9708 -2.7638 -1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5545 -4.3365 0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5967 -3.3055 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3378 -3.0249 1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5545 -1.2745 -1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0489 -2.7650 -2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9481 -3.5637 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0425 -5.5105 -0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4318 -5.1654 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6074 -5.6822 -1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9594 -0.9593 -0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8550 -2.8209 1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6472 -3.2521 -0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5802 -2.7022 0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3802 -3.9541 0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1325 -2.4414 1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3109 -1.3871 -2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2292 -1.9211 -1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6799 -0.4313 -0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8494 -0.4446 -2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5258 0.2449 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9108 -1.3547 3.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1341 -0.3732 4.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
18 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
25 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 2 0 0 0 0
35 3 1 0 0 0 0
19 12 1 0 0 0 0
1 40 1 0 0 0 0
1 41 1 0 0 0 0
1 42 1 0 0 0 0
3 43 1 6 0 0 0
4 44 1 0 0 0 0
4 45 1 0 0 0 0
5 46 1 0 0 0 0
5 47 1 0 0 0 0
6 48 1 0 0 0 0
8 49 1 0 0 0 0
8 50 1 0 0 0 0
8 51 1 0 0 0 0
11 52 1 0 0 0 0
13 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 6 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 1 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 6 0 0 0
29 68 1 0 0 0 0
30 69 1 6 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
35 77 1 1 0 0 0
38 78 1 0 0 0 0
38 79 1 0 0 0 0
M END
> <DATABASE_ID>
NP0016947
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C2C(=O)C(=O)C([H])=C1N([H])C(=O)\C(=C([H])/C([H])([H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC(=O)N([H])[H])\C(=C([H])/[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C28H40N2O9/c1-14-10-18-24(33)19(13-20(31)25(18)34)30-27(35)15(2)8-7-9-21(37-5)26(39-28(29)36)17(4)12-16(3)23(32)22(11-14)38-6/h8,12-14,16,21-23,26,32-33H,7,9-11H2,1-6H3,(H2,29,36)(H,30,35)/b15-8-,17-12-/t14-,16+,21+,22+,23-,26+/m1/s1
> <INCHI_KEY>
FCNVYIJTHNVTBT-JFQXLQILSA-N
> <FORMULA>
C28H40N2O9
> <MOLECULAR_WEIGHT>
548.633
> <EXACT_MASS>
548.273380876
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
79
> <JCHEM_AVERAGE_POLARIZABILITY>
56.99807394654951
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4Z,8S,9S,10Z,12S,13R,14S,16R)-13,22-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,19,20-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22)-tetraen-9-yl carbamate
> <ALOGPS_LOGP>
1.91
> <JCHEM_LOGP>
2.244381481999999
> <ALOGPS_LOGS>
-4.75
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.44348166367611
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.561441055404091
> <JCHEM_PKA_STRONGEST_BASIC>
-2.6118059799988993
> <JCHEM_POLAR_SURFACE_AREA>
174.48000000000002
> <JCHEM_REFRACTIVITY>
146.9655
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.68e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4Z,8S,9S,10Z,12S,13R,14S,16R)-13,22-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,19,20-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22)-tetraen-9-yl carbamate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0016947 (4,5-dihydro-17-O-demethylgeldanamycin)
RDKit 3D
79 80 0 0 0 0 0 0 0 0999 V2000
-4.6924 2.3430 -1.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2189 1.7851 -0.3930 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8909 1.5821 -0.2272 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3200 2.6735 0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1321 3.9085 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9530 4.7754 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1353 4.7632 -0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9257 6.0202 -0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5729 3.5139 -1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7583 3.5396 -2.4648 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8325 2.2644 -0.5715 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9497 1.5758 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6195 1.4145 1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3519 0.5799 2.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0572 0.4375 3.5044 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4805 -0.0840 1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1750 -0.8541 2.4569 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8418 0.0805 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1117 0.9093 -0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4935 1.1486 -1.9361 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8591 -0.9594 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2257 -2.3200 -0.3884 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3639 -3.2945 0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9324 -2.2737 -1.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7206 -2.9076 -0.4537 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1040 -3.7637 -1.3917 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0280 -5.0715 -0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6415 -1.9165 -0.0594 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6840 -1.8850 1.3593 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7648 -2.2763 -0.3647 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5141 -2.8348 0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5461 -1.4499 -1.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5848 -0.7338 -0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9153 -0.8435 -1.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4764 0.1994 0.2089 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4504 -0.1822 1.2093 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1156 -0.3382 2.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1486 -0.7242 3.4413 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9448 -0.1456 2.9427 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4552 1.8123 -2.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8271 2.2546 -1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5477 3.4424 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3795 1.8005 -1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4973 2.2417 1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1598 2.7678 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0242 4.5810 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2283 3.7009 -1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8923 5.4666 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8096 6.0793 -0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3133 6.0191 -1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3344 6.9192 -0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1016 1.6151 -0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7378 1.9028 1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0972 1.9043 -2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4299 -1.1560 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6667 -0.8184 -0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9708 -2.7638 -1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5545 -4.3365 0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5967 -3.3055 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3378 -3.0249 1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5545 -1.2745 -1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0489 -2.7650 -2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9481 -3.5637 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0425 -5.5105 -0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4318 -5.1654 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6074 -5.6822 -1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9594 -0.9593 -0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8550 -2.8209 1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6472 -3.2521 -0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5802 -2.7022 0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3802 -3.9541 0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1325 -2.4414 1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3109 -1.3871 -2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2292 -1.9211 -1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6799 -0.4313 -0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8494 -0.4446 -2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5258 0.2449 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9108 -1.3547 3.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1341 -0.3732 4.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 2 0
16 18 1 0
18 19 2 0
19 20 1 0
18 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
25 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
30 32 1 0
32 33 2 0
33 34 1 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
37 39 2 0
35 3 1 0
19 12 1 0
1 40 1 0
1 41 1 0
1 42 1 0
3 43 1 6
4 44 1 0
4 45 1 0
5 46 1 0
5 47 1 0
6 48 1 0
8 49 1 0
8 50 1 0
8 51 1 0
11 52 1 0
13 53 1 0
20 54 1 0
21 55 1 0
21 56 1 0
22 57 1 6
23 58 1 0
23 59 1 0
23 60 1 0
24 61 1 0
24 62 1 0
25 63 1 1
27 64 1 0
27 65 1 0
27 66 1 0
28 67 1 6
29 68 1 0
30 69 1 6
31 70 1 0
31 71 1 0
31 72 1 0
32 73 1 0
34 74 1 0
34 75 1 0
34 76 1 0
35 77 1 1
38 78 1 0
38 79 1 0
M END
PDB for NP0016947 (4,5-dihydro-17-O-demethylgeldanamycin)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 -4.692 2.343 -1.530 0.00 0.00 C+0 HETATM 2 O UNK 0 -4.219 1.785 -0.393 0.00 0.00 O+0 HETATM 3 C UNK 0 -2.891 1.582 -0.227 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.320 2.674 0.736 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.132 3.909 -0.030 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.953 4.775 0.233 0.00 0.00 C+0 HETATM 7 C UNK 0 0.135 4.763 -0.553 0.00 0.00 C+0 HETATM 8 C UNK 0 0.926 6.020 -0.840 0.00 0.00 C+0 HETATM 9 C UNK 0 0.573 3.514 -1.165 0.00 0.00 C+0 HETATM 10 O UNK 0 0.758 3.540 -2.465 0.00 0.00 O+0 HETATM 11 N UNK 0 0.833 2.264 -0.572 0.00 0.00 N+0 HETATM 12 C UNK 0 1.950 1.576 0.065 0.00 0.00 C+0 HETATM 13 C UNK 0 1.619 1.415 1.373 0.00 0.00 C+0 HETATM 14 C UNK 0 2.352 0.580 2.297 0.00 0.00 C+0 HETATM 15 O UNK 0 2.057 0.438 3.504 0.00 0.00 O+0 HETATM 16 C UNK 0 3.481 -0.084 1.667 0.00 0.00 C+0 HETATM 17 O UNK 0 4.175 -0.854 2.457 0.00 0.00 O+0 HETATM 18 C UNK 0 3.842 0.081 0.247 0.00 0.00 C+0 HETATM 19 C UNK 0 3.112 0.909 -0.529 0.00 0.00 C+0 HETATM 20 O UNK 0 3.494 1.149 -1.936 0.00 0.00 O+0 HETATM 21 C UNK 0 4.859 -0.959 -0.079 0.00 0.00 C+0 HETATM 22 C UNK 0 4.226 -2.320 -0.388 0.00 0.00 C+0 HETATM 23 C UNK 0 4.364 -3.295 0.742 0.00 0.00 C+0 HETATM 24 C UNK 0 2.932 -2.274 -1.079 0.00 0.00 C+0 HETATM 25 C UNK 0 1.721 -2.908 -0.454 0.00 0.00 C+0 HETATM 26 O UNK 0 1.104 -3.764 -1.392 0.00 0.00 O+0 HETATM 27 C UNK 0 1.028 -5.072 -0.963 0.00 0.00 C+0 HETATM 28 C UNK 0 0.642 -1.917 -0.059 0.00 0.00 C+0 HETATM 29 O UNK 0 0.684 -1.885 1.359 0.00 0.00 O+0 HETATM 30 C UNK 0 -0.765 -2.276 -0.365 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.514 -2.835 0.842 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.546 -1.450 -1.265 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.585 -0.734 -0.900 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.915 -0.844 -1.626 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.476 0.199 0.209 0.00 0.00 C+0 HETATM 36 O UNK 0 -3.450 -0.182 1.209 0.00 0.00 O+0 HETATM 37 C UNK 0 -3.116 -0.338 2.543 0.00 0.00 C+0 HETATM 38 N UNK 0 -4.149 -0.724 3.441 0.00 0.00 N+0 HETATM 39 O UNK 0 -1.945 -0.146 2.943 0.00 0.00 O+0 HETATM 40 H UNK 0 -4.455 1.812 -2.461 0.00 0.00 H+0 HETATM 41 H UNK 0 -5.827 2.255 -1.471 0.00 0.00 H+0 HETATM 42 H UNK 0 -4.548 3.442 -1.611 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.380 1.801 -1.175 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.497 2.242 1.278 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.160 2.768 1.493 0.00 0.00 H+0 HETATM 46 H UNK 0 -3.024 4.581 0.161 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.228 3.701 -1.141 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.892 5.467 1.063 0.00 0.00 H+0 HETATM 49 H UNK 0 1.810 6.079 -0.171 0.00 0.00 H+0 HETATM 50 H UNK 0 1.313 6.019 -1.871 0.00 0.00 H+0 HETATM 51 H UNK 0 0.334 6.919 -0.687 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.102 1.615 -0.610 0.00 0.00 H+0 HETATM 53 H UNK 0 0.738 1.903 1.836 0.00 0.00 H+0 HETATM 54 H UNK 0 4.097 1.904 -2.214 0.00 0.00 H+0 HETATM 55 H UNK 0 5.430 -1.156 0.875 0.00 0.00 H+0 HETATM 56 H UNK 0 5.667 -0.818 -0.768 0.00 0.00 H+0 HETATM 57 H UNK 0 4.971 -2.764 -1.130 0.00 0.00 H+0 HETATM 58 H UNK 0 4.555 -4.337 0.395 0.00 0.00 H+0 HETATM 59 H UNK 0 3.597 -3.305 1.495 0.00 0.00 H+0 HETATM 60 H UNK 0 5.338 -3.025 1.257 0.00 0.00 H+0 HETATM 61 H UNK 0 2.555 -1.274 -1.389 0.00 0.00 H+0 HETATM 62 H UNK 0 3.049 -2.765 -2.102 0.00 0.00 H+0 HETATM 63 H UNK 0 1.948 -3.564 0.388 0.00 0.00 H+0 HETATM 64 H UNK 0 2.042 -5.511 -0.764 0.00 0.00 H+0 HETATM 65 H UNK 0 0.432 -5.165 -0.040 0.00 0.00 H+0 HETATM 66 H UNK 0 0.607 -5.682 -1.786 0.00 0.00 H+0 HETATM 67 H UNK 0 0.959 -0.959 -0.512 0.00 0.00 H+0 HETATM 68 H UNK 0 0.855 -2.821 1.631 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.647 -3.252 -0.973 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.580 -2.702 0.645 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.380 -3.954 0.937 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.133 -2.441 1.788 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.311 -1.387 -2.358 0.00 0.00 H+0 HETATM 74 H UNK 0 -4.229 -1.921 -1.758 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.680 -0.431 -0.961 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.849 -0.445 -2.634 0.00 0.00 H+0 HETATM 77 H UNK 0 -1.526 0.245 0.756 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.911 -1.355 3.118 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.134 -0.373 4.415 0.00 0.00 H+0 CONECT 1 2 40 41 42 CONECT 2 1 3 CONECT 3 2 4 35 43 CONECT 4 3 5 44 45 CONECT 5 4 6 46 47 CONECT 6 5 7 48 CONECT 7 6 8 9 CONECT 8 7 49 50 51 CONECT 9 7 10 11 CONECT 10 9 CONECT 11 9 12 52 CONECT 12 11 13 19 CONECT 13 12 14 53 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 18 CONECT 17 16 CONECT 18 16 19 21 CONECT 19 18 20 12 CONECT 20 19 54 CONECT 21 18 22 55 56 CONECT 22 21 23 24 57 CONECT 23 22 58 59 60 CONECT 24 22 25 61 62 CONECT 25 24 26 28 63 CONECT 26 25 27 CONECT 27 26 64 65 66 CONECT 28 25 29 30 67 CONECT 29 28 68 CONECT 30 28 31 32 69 CONECT 31 30 70 71 72 CONECT 32 30 33 73 CONECT 33 32 34 35 CONECT 34 33 74 75 76 CONECT 35 33 36 3 77 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 78 79 CONECT 39 37 CONECT 40 1 CONECT 41 1 CONECT 42 1 CONECT 43 3 CONECT 44 4 CONECT 45 4 CONECT 46 5 CONECT 47 5 CONECT 48 6 CONECT 49 8 CONECT 50 8 CONECT 51 8 CONECT 52 11 CONECT 53 13 CONECT 54 20 CONECT 55 21 CONECT 56 21 CONECT 57 22 CONECT 58 23 CONECT 59 23 CONECT 60 23 CONECT 61 24 CONECT 62 24 CONECT 63 25 CONECT 64 27 CONECT 65 27 CONECT 66 27 CONECT 67 28 CONECT 68 29 CONECT 69 30 CONECT 70 31 CONECT 71 31 CONECT 72 31 CONECT 73 32 CONECT 74 34 CONECT 75 34 CONECT 76 34 CONECT 77 35 CONECT 78 38 CONECT 79 38 MASTER 0 0 0 0 0 0 0 0 79 0 160 0 END SMILES for NP0016947 (4,5-dihydro-17-O-demethylgeldanamycin)[H]OC1=C2C(=O)C(=O)C([H])=C1N([H])C(=O)\C(=C([H])/C([H])([H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC(=O)N([H])[H])\C(=C([H])/[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0016947 (4,5-dihydro-17-O-demethylgeldanamycin)InChI=1S/C28H40N2O9/c1-14-10-18-24(33)19(13-20(31)25(18)34)30-27(35)15(2)8-7-9-21(37-5)26(39-28(29)36)17(4)12-16(3)23(32)22(11-14)38-6/h8,12-14,16,21-23,26,32-33H,7,9-11H2,1-6H3,(H2,29,36)(H,30,35)/b15-8-,17-12-/t14-,16+,21+,22+,23-,26+/m1/s1 3D Structure for NP0016947 (4,5-dihydro-17-O-demethylgeldanamycin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C28H40N2O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 548.6330 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 548.27338 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4Z,8S,9S,10Z,12S,13R,14S,16R)-13,22-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,19,20-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22)-tetraen-9-yl carbamate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4Z,8S,9S,10Z,12S,13R,14S,16R)-13,22-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,19,20-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22)-tetraen-9-yl carbamate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@H]1C[C@H](C)CC2=C(O)C(NC(=O)\C(C)=C/CC[C@H](OC)[C@@H](OC(N)=O)\C(C)=C/[C@H](C)[C@H]1O)=CC(=O)C2=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C28H40N2O9/c1-14-10-18-24(33)19(13-20(31)25(18)34)30-27(35)15(2)8-7-9-21(37-5)26(39-28(29)36)17(4)12-16(3)23(32)22(11-14)38-6/h8,12-14,16,21-23,26,32-33H,7,9-11H2,1-6H3,(H2,29,36)(H,30,35)/b15-8-,17-12-/t14-,16+,21+,22+,23-,26+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FCNVYIJTHNVTBT-JFQXLQILSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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